AIR CALCULATED FROM INGREDIENTS %N2=78.084 %O2=20.9476 %AR=0.9365 %CO2=0.0319 THIS FORMAT IS NOT CAPABLE OF AUTOMATIC FORMULA CALCULATION FOR THIS SPECIES!!! SEE NEW NASA POLYNOMIALS MCBRIDE & GORDON NASA RP-1271 1992 CP @ 2500 K 0.19% AIR L 9/95 G B 28.96518 3.08792717E+00 1.24597184E-03 -4.23718945E-07 6.74774789E-11 -3.97076972E-15 -9.95262755E+02 5.95960930E+00 3.56839620E+00 -6.78729429E-04 1.55371476E-06 -3.29937060E-12 -4.66395387E-13 -1.06234659E+03 3.71582965E+00 -1.50965000E+01 AL(cr) REF ELEMEN CODA 89A S B 26.98154 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01040191E+00 1.20769743E-02 -2.62083556E-05 2.64282413E-08 -9.01916513E-12 -6.54454196E+02 -5.00471254E+00 0.00000000E+00 AL(L) REF ELEMENT CODA 89A L B 26.98154 3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.49651808E+01 -1.75229704E+01 3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.49651808E+01 -1.75229704E+01 0.00000000E+00 AL JANAF 329.7+/-4.2 KJ AL J 6/83 G B 26.98154 2.53385701E+00 -4.65859492E-05 2.82798048E-08 -8.54362013E-12 1.02207983E-15 3.89045662E+04 5.37984179E+00 3.11112433E+00 -3.59382310E-03 8.14749313E-06 -8.08808966E-09 2.93132463E-12 3.88283390E+04 2.84045730E+00 3.96535695E+04 ALH 1 1 6.3907 1682.56 29.09 0.1858 JANAF 259.4+/-20 KJ ALH J 6/63 G B 27.98948 3.33668980E+00 1.28778640E-03 -4.98699410E-07 9.22946330E-11 -6.34516940E-15 3.00917610E+04 3.09548828E+00 3.65768570E+00 -1.97446980E-03 6.86633980E-06 -6.20414040E-09 1.86631030E-12 3.01464580E+04 2.08851108E+00 3.11985222E+04 ALO 0 STATWT=2 5282. STATWT=4 20635.2 STATWT=2 33055. STATWT=4 30200. STATWT=4 31600. STATWT=8 33000. STATWT=4 34700. STATWT=4 34900. STATWT=2 40187. STATWT=2 0.64136 0.5365 0.60408 0.60 0.565 0.565 0.565 0.565 0.565 0.5652 979.23 728.5 870.05 856 820 820 820 820 820 817.5 6.97 4.15 3.52 6. 5.0 5.0 5.0 5.0 5.0 4.8 0.0058 0.0050 0.00447 0.004 0.004 0.004 0.004 0.004 0.004 0.0046 JANAF 66.9+/-8 KJ ALO J 12/79 G A 42.98094 3.31390640E+00 1.04524210E-03 2.74855330E-07 -1.79286060E-10 1.99878130E-14 7.09433360E+03 7.20963426E+00 2.81161030E+00 3.95842610E-03 -3.36953040E-06 6.73304970E-10 4.00894550E-13 7.06550370E+03 9.20895756E+00 8.05147516E+03 ALOH 1 1 0.538347 CM-1 1600,1000(2),900 JANAF -179.9 +/- 13 KJ ALOH J 12/67 G C 43.98888 3.68606740E+00 3.36368220E-03 -1.24662440E-06 2.13822050E-10 -1.38983190E-14 -2.30461050E+04 3.69015562E+00 2.61322110E+00 2.77168940E-03 7.41578300E-06 -1.13546020E-08 4.55695590E-12 -2.25867970E+04 1.00753303E+01 -2.16392416E+04 ALO2 ALUMINUM OXIDE 2 0(4),15000(4),20000(2) 0.184455CM-1 930,700,200(2) JANAF -86.19+/-32 KJ ALO2 J 12/79 G C 58.98034 6.60646410E+00 1.08022520E-03 -5.22293440E-07 1.13242200E-10 -8.52909680E-15 -1.25324320E+04 -8.01717584E+00 3.25451480E+00 1.42758440E-02 -2.11032480E-05 1.50562590E-08 -4.21426140E-12 -1.18125820E+04 8.30255496E+00 -1.03664132E+04 ALO2H ALUMINUM HYDROXIDE OXIDE 1 1 0.1301 16.9121 17.0422 3400,1200,1100,700,500,400 JANAF -460+/-63 KJ ALO2H J 12/68 G B 59.98828 6.42643460E+00 3.22303620E-03 -1.21393480E-06 2.10745000E-10 -1.38280000E-14 -5.76261540E+04 -7.45759253E+00 2.48004560E+00 1.61492640E-02 -1.60335240E-05 6.44661660E-09 -4.09947690E-13 -5.66827590E+04 1.23070710E+01 -5.53546581E+04 AL2O ALUMINUM OXIDE 2 0(1),23286(1),34331(3),36233(1) 0.104378 CM-1 994,471,160(2) JANAF -145.2+/-17 KJ AL2O J 12/79 G B 69.96248 6.77206270E+00 8.25500920E-04 -3.62910010E-07 6.95313000E-11 -4.73452110E-15 -1.96431970E+04 -8.77233125E+00 4.07326560E+00 1.13076130E-02 -1.65651620E-05 1.17842840E-08 -3.30055030E-12 -1.90542300E+04 4.40834835E+00 -1.74618202E+04 AL2O2 4 1 8.6080 14.5167 23.1247 650,600,496, 400,350,200 JANAF -394.6+/- 32 KJ AL2O2 J 12/79 G C 85.96188 9.15909760E+00 9.68539270E-04 -4.32585130E-07 8.51788400E-11 -6.16153700E-15 -5.04280590E+04 -1.91564680E+01 2.75964110E+00 2.99975990E-02 -5.21904970E-05 4.22826860E-08 -1.30753600E-11 -4.92260320E+04 1.11007720E+01 -4.74536598E+04 AL2O3 JANAF -1675.7 KJ AL2O3(S) J 12/79 S C 101.96128 1.18336660E+01 3.77088780E-03 -1.78631910E-07 -5.60088070E-10 1.40768250E-13 -2.05711310E+05 -6.35998350E+01 -4.91383090E+00 7.93984430E-02 -1.32379180E-04 1.04467500E-07 -3.15663300E-11 -2.02626220E+05 1.54780730E+01 -2.01540284E+05 AL2O3(L) J 12/79 L C 101.96128 2.31482410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.11405200E+05 -1.38602050E+02 2.31482410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.11405200E+05 -1.38602050E+02 0.00000000E+00 AL2O3(G) NASA (GLEN) DATABASE ORIGINAL DATA FROM GURVICH 1996. -546.9 KJ CP @ 1200 K 0.19% Al2O3 T 1/03 G B 101.96128 1.17994008E+01 1.76967069E-03 -7.04350190E-07 1.22091430E-10 -7.69101328E-15 -6.97015909E+04 -3.04301080E+01 5.63511151E+00 2.44249707E-02 -3.39640439E-05 2.31585910E-08 -6.27550763E-12 -6.82839486E+04 1.39618674E-02 -6.57754937E+04 AR C.E. MOORE "ATOMIC ENERGY LEVELS" NSRDS-NBS 35 (1971) P.211 0. AR REF ELEMENT L 6/88 G A 39.94800 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.74537500E+03 0.43796749E+01 0.00000000E+00 AR+ C.E. MOORE "ATOMIC ENERGY LEVELS" NSRDS-NBS 35 (1971) 1520.572 KJ 1526.778 KJ HF298=1526.778+/-9.85E-4 KJ REF=ATCT A CP @ 1300 K 0.26% Ar+ g 1/99 G A 39.94745 2.88112242E+00 -1.61448253E-04 1.88408792E-08 1.05317052E-12 -2.29902592E-16 1.82698356E+05 3.47046630E+00 2.58499602E+00 -1.27110792E-03 5.12646199E-06 -5.84033673E-09 2.13932496E-12 1.82879208E+05 5.48412539E+00 1.83628188E+05 B JANAF 560+/-12 KJ B J 6/83 G B 10.81100 2.49860273E+00 1.40267322E-06 1.09458278E-09 -1.20006414E-12 2.43121994E-16 6.66075914E+04 4.21887979E+00 2.51054099E+00 -6.23801328E-05 1.42178099E-07 -1.41697796E-10 5.15018749E-14 6.66053894E+04 4.16367209E+00 6.73521350E+04 B(S) REF ELEMENT J 3/79 S B 10.81000 0.12508638E 01 0.34056258E-02 -0.24349586E-05 0.87414463E-09 -0.10498288E-12 -0.60694437E 03 -0.75854277E 01 -0.17810789E 01 0.16367573E-01 -0.23992225E-04 0.17285547E-07 -0.48891231E-11 -0.16242365E 02 0.69007440E 01 0.000000 E 00 B(L) REF ELEMENT J 3/79 L B 10.81000 0.38245440E 01 0.00000000 0.00000000 0.00000000 0.00000000 0.34140016E 04 -0.20732328E 02 0.38245440E 01 0.00000000 0.00000000 0.00000000 0.00000000 0.34140016E 04 -0.20732328E 02 0.00000000 BCL 1 1 0.6914 843.65 5.167 0.00657 JANAF 141.4 KJ BCL J 12/64 G B 46.26370 4.10205710E+00 4.86591930E-04 -1.88643260E-07 3.58333420E-11 -2.50990690E-15 1.56879580E+04 1.95525119E+00 2.83644630E+00 4.43688120E-03 -4.38875220E-06 1.51610780E-09 3.26461950E-14 1.60013610E+04 8.34533209E+00 1.70084902E+04 BCLF 1 2 0.7794 14.8586 15.638 1220,929,360 JANAF -314+/-29 KJ BCLF J 12/64 G C 65.26210 5.70767570E+00 1.41002030E-03 -6.01141370E-07 1.13670440E-10 -7.93680630E-15 -3.96933270E+04 -1.53503845E+00 3.31202340E+00 7.41987630E-03 -4.34859490E-06 -1.13740570E-09 1.37638900E-12 -3.90175480E+04 1.09483562E+01 -3.77402953E+04 BCL2 2 0(2),11000(2),28003(1),28153(1),29455(1),29542(1) 1.4577 24.2203 25.678 725,700,250 JANAF -79.5+/-12.6 KJ BCL2 J 6/72 G C 81.71640 6.44598380E+00 5.79279480E-04 -2.60497050E-07 6.35963580E-11 -5.39822150E-15 -1.16613040E+04 -4.46086977E+00 3.29747860E+00 1.20825760E-02 -1.61237550E-05 9.62658560E-09 -2.05991990E-12 -1.09565370E+04 1.10425333E+01 -9.56076191E+03 BCL3 6 1 54.0887 27.0443 986.3(2),471.0,470.6,243.0 JANAF -403.0+/-2.1 KJ BCL3 J 12/64 G B 117.16910 8.59853800E+00 1.55319230E-03 -6.70006020E-07 1.27891120E-10 -9.00000590E-15 -5.13570710E+04 -1.51584297E+01 3.73952650E+00 1.81058130E-02 -2.13404610E-05 1.08283350E-08 -1.73259670E-12 -5.02146090E+04 9.05312747E+00 -4.84628831E+04 BF 1 1 1.5286 1410.3 11.98 0.0168 JANAF -115.9+/-13.8 KJ BF J 12/64 G B 29.80940 3.57718880E+00 1.01929080E-03 -4.12515640E-07 7.71964380E-11 -5.34987410E-15 -1.51272640E+04 3.26612227E+00 3.46136090E+00 -9.56854680E-04 6.01357440E-06 -6.49780570E-09 2.23553490E-12 -1.49698200E+04 4.46077947E+00 -1.39390003E+04 BF2 2 0(2),16000(2) 0.7385 7.3289 8.0674 1213,1080,500 JANAF -589.9+/-13 KJ BF2 J 6/72 G C 48.80781 5.44474570E+00 1.75332110E-03 -7.84444740E-07 1.57198590E-10 -1.13110710E-14 -7.28603670E+04 -2.27331909E+00 3.03093030E+00 7.24110210E-03 -2.82509190E-06 -2.89204130E-09 2.00461020E-12 -7.21511020E+04 1.04457036E+01 -7.09553140E+04 BF3 6 1 16.1676 8.0838 1463.3(2),888,696.7,480.7(2) JANAF -1135.6+/-1.7 KJ BF3 J 6/69 G B 67.80621 7.02419850E+00 3.22215590E-03 -1.37051540E-06 2.59196710E-10 -1.81223100E-14 -1.39180720E+05 -1.11843009E+01 2.44682440E+00 1.52763120E-02 -1.07846170E-05 6.89075020E-10 1.48931870E-12 -1.37901350E+05 1.25678211E+01 -1.36586061E+05 BH BORANE 1 12 2368 49 0.413 JANAF 442.7+/-8.4 KJ BH J 12/64 G C 11.81894 2.89190790E+00 1.58329460E-03 -5.82617290E-07 1.02420680E-10 -6.76695690E-15 5.23287140E+04 3.79624329E+00 3.68622060E+00 -1.30554350E-03 2.67421050E-06 -9.10737380E-10 -1.55911360E-13 5.21763300E+04 -5.52454012E-02 5.32391023E+04 BHF2 DIFLUOROBORANE 2 1 1.0402 7.9974 9.0376 2640,1411,1174,1158,928,544 JANAF -733.9+/-3.3 KJ BHF2 J 12/65 G B 49.81575 5.31845270E+00 4.74444660E-03 -1.93378580E-06 3.55083820E-10 -2.42936670E-14 -9.03750120E+04 -3.04314020E+00 2.40536020E+00 9.27558440E-03 1.33864610E-06 -8.68078950E-09 4.12110150E-12 -8.93884090E+04 1.28880442E+01 -8.82623625E+04 BH2 2 2 5.807235 2650,2430,840 JANAF 201+/-63 KJ BH2 J 12/64 G C 12.82688 3.36252850E+00 3.90128540E-03 -1.50975510E-06 2.66728050E-10 -1.77130530E-14 2.29190280E+04 1.25928259E+00 2.39582820E+00 7.47762600E-03 -7.20195140E-06 4.58263980E-09 -1.25106800E-12 2.31626500E+04 6.07647039E+00 2.41541598E+04 BH3 6 1 0.6757 0.3378 2976(2),2394,1765(2),802 JANAF 106.7+/-10 KJ BH3 J 12/64 G C 13.83482 2.06217260E+00 7.26558950E-03 -2.75103370E-06 4.78037090E-10 -3.13342850E-14 1.19237530E+04 8.84945083E+00 3.94870330E+00 -5.21705430E-04 7.64811640E-06 -4.61486940E-09 5.63186160E-13 1.16188090E+04 -4.55174579E-02 1.28316429E+04 BO 1 0(2),23836(2),23959(2),39957(2),43175(2) 1.800 1895.66 11.90 0.01676 JANAF 0+/-8 KJ BO J 6/68 G B 26.81040 3.15649560E+00 1.38165890E-03 -5.50496300E-07 9.91166780E-11 -6.41645460E-15 -1.03034220E+03 6.03748954E+00 3.72972500E+00 -2.08783240E-03 5.73628490E-06 -4.38948280E-09 1.09166320E-12 -1.06188590E+03 3.62554104E+00 -1.45402311E-01 BOCL (OBCL) 1 1 0.165056 1850,690,400(2) JANAF -316.3+/-29 KJ BOCL J 12/65 G C 62.26310 5.71355660E+00 1.86646890E-03 -7.74878980E-07 1.43985720E-10 -9.93177450E-15 -3.99773530E+04 -4.88040355E+00 3.27053210E+00 1.02277500E-02 -1.20701630E-05 7.20255620E-09 -1.69147380E-12 -3.93782080E+04 7.34930225E+00 -3.80417115E+04 BOF (OBF) 1 1 0.309392 1900,1050,500(2) JANAF -602+/-13 KJ BOF J 12/65 G C 45.80880 5.39296603E+00 2.07444500E-03 -7.93600586E-07 1.33476571E-10 -8.21779331E-15 -7.43113852E+04 -4.76500545E+00 2.23703738E+00 1.33495496E-02 -1.81530614E-05 1.36093676E-08 -4.24382397E-12 -7.35283735E+04 1.10069410E+01 -7.24035451E+04 BOF2 OBF2 2 0(2),17171(2),22390(2) 7.4051 8.4655 15.8706 1377,1100,856,850,500,491 JANAF -837+/-15 KJ BOF2 J 12/66 G C 64.80721 7.30772330E+00 2.99036200E-03 -1.30596170E-06 2.53082420E-10 -1.76873330E-14 -1.03345760E+05 -1.11924159E+01 1.74459770E+00 1.86932770E-02 -1.52461640E-05 2.65594700E-09 1.37986060E-12 -1.01867580E+05 1.73531391E+01 -1.00645369E+05 BO2 2 0(2),149(2),18291 0.33036 1321.7,1056,454 JANAF -285+/-8 KJ BO2 J 6/68 G B 42.80980 5.81984340E+00 1.86265740E-03 -8.13027970E-07 1.57358210E-10 -1.09442380E-14 -3.62551170E+04 -6.56090797E+00 3.12120480E+00 8.46808830E-03 -4.59722780E-06 -1.64200210E-09 1.66582330E-12 -3.54833070E+04 7.54789163E+00 -3.42194143E+04 B2 2 0(3) 1271(5) 14829(3) 30573.4(3) 1.236121 1.305 1.275 1061.61 1215.81 1114.83 946.59 9.536 9.995 16.318 2.652 0.01442411 0.0113 0.0175 0.1133323 JANAF 829.7+/-33.5 KJ B2 J 3/79 G B 21.62200 5.23869155E+00 -5.23607507E-04 1.69704978E-07 -2.06549042E-11 9.41435925E-16 9.79873828E+04 -6.00742217E+00 3.79099744E+00 -5.87536359E-03 3.00514162E-05 -3.91439173E-08 1.60419428E-11 9.87229998E+04 3.43463203E+00 9.97878648E+04 B2O 2 1 0.1624 5.3179 5.4803 1800,1250,600 JANAF 96+/-105 KJ B2O J 6/66 G C 37.62140 4.73005380E+00 2.39414860E-03 -1.00083240E-06 1.86975100E-10 -1.29536720E-14 9.88533540E+03 -6.35851289E-01 3.52947300E+00 3.19938260E-03 3.03292570E-06 -5.74912550E-09 2.28473490E-12 1.03632010E+04 6.23963143E+00 1.15742290E+04 B2O2 (BO)2 2 1 0.112313 2065,1910,570,565,285 JANAF -456.1+/-8.4 KJ B2O2 J 12/64 G B 53.62080 6.99385740E+00 3.59403930E-03 -1.47536110E-06 2.72251240E-10 -1.86959960E-14 -5.72961780E+04 -1.21677771E+01 3.68070780E+00 1.53611320E-02 -1.86060970E-05 1.21714510E-08 -3.24110180E-12 -5.64866470E+04 4.35612734E+00 -5.48483506E+04 B2O3(L) JANAF -1253.4 KJ B2O3(L) J 6/71 L B 69.61820 0.15600114E 02 0.00000000 0.00000000 0.00000000 0.00000000 -0.15684455E 06 -0.83126444E 02 0.31433274E 02 -0.21578039E 00 0.64057986E-03 -0.70572420E-06 0.26509150E-09 -0.15490139E 06 -0.12803880E 03 -0.15074514E+06 B2O3 2 1 2.9763 31.0977 34.0740 2073(2),1240, 730,521,480,460,457,172 JANAF -836.0+/-4.2 KJ B2O3 J 6/71 G B 69.62020 8.39941060E+00 4.74363380E-03 -1.95523040E-06 3.61877490E-10 -2.49072320E-14 -1.03571580E+05 -1.58100009E+01 3.66088370E+00 2.02620760E-02 -2.19473380E-05 1.22530040E-08 -2.70384020E-12 -1.02365240E+05 8.10622068E+00 -1.00544127E+05 B3O3CL3 (BOCL)3 TRICHLOROBOROXIN 6 1 195.5274 97.7637 1300(2),1037,980(2),920(2),807,690,600,400(3),390(2),333,150(2),140,120(2) JANAF -1632+/-8 KJ B3O3CL3 J 3/65 G C 186.78930 1.92825640E+01 6.31725810E-03 -2.72429260E-06 5.20479100E-10 -3.66777900E-14 -2.03208830E+05 -6.78851521E+01 4.04449830E+00 5.42605970E-02 -5.57507610E-05 2.22231280E-08 -1.41812950E-12 -1.99416320E+05 9.05672255E+00 -1.96248045E+05 B3O3F3 (BOF)3 TRIFLUOROBOROXIN 6 1 91.6691 45.8345 1450(2),1381(2),1280,1233,966(2),790,714,630(2),570,440,420(2),220(2),185(2), 170 JANAF -2365.2+/-4.2 KJ B3O3F3 J 3/65 G C 137.42641 1.68586160E+01 8.86857540E-03 -3.78810580E-06 7.18704010E-10 -5.03769170E-14 -2.90931040E+05 -5.98587523E+01 3.07988610E+00 4.56365920E-02 -3.30988260E-05 2.55388390E-09 4.43587610E-12 -2.87122130E+05 1.14753917E+01 -2.84460743E+05 B3O3H3 BOROXIN 6 1 27.9421 13.971 2620(2),2530, 1560,1404(2),1335(2),1115(2),940(2),920,903,735,550,400(2),300,230(2) JANAF -1218+/-42 KJ B3O3H3 J 3/65 G C 83.45502 1.21201212E+01 1.22811209E-02 -4.60922487E-06 7.65824542E-10 -4.67623793E-14 -1.51648629E+05 -3.98918007E+01 2.76989078E+00 2.53425900E-02 1.22486701E-05 -3.73057611E-08 1.74556897E-11 -1.48431026E+05 1.15218019E+01 -1.46436050E+05 H3B3O6 BORIC AQCID (HBO2)3 3 1 43.6915 45.5585 89.2499 3500(3),1300(2),1100,1150,1000(4),950,900(2),750(2),600(3),550, 500(2),450(2),350(3),250,200(2) JANAF -2272+/-13 KJ H3B3O6 J 12/64 G C 131.45322 2.01535790E+01 1.30162860E-02 -5.06696190E-06 9.03082530E-10 -6.05324100E-14 -2.81040920E+05 -7.96763324E+01 -2.27051160E+00 8.70248940E-02 -9.15877140E-05 3.94453920E-08 -3.66660350E-12 -2.75695230E+05 3.25296526E+01 -2.73237150E+05 BAO CALCULATED BY NASA FROM GURVICH'S 1982 COMPENDIUM. -117.95 KJ CP @ 2700 K **0.94%** BaO T 2/03 G B 153.32640 3.55502804E+00 1.95444826E-03 -1.45135366E-06 4.38035990E-10 -3.76904801E-14 -1.53106549E+04 7.55560778E+00 2.78388903E+00 6.15838284E-03 -9.25760577E-06 6.55343820E-09 -1.77963615E-12 -1.52198605E+04 1.09786578E+01 -1.41858029E+04 BR JANAF 111.86+/-0.06 HF298=111.860+/-0.055 KJ REF=ATCT A BR J 6/82 G A 79.90400 0.20866945E+01 0.71459733E-03 -0.27080691E-06 0.41519029E-10 -0.23016335E-14 0.12857696E+05 0.90837335E+01 0.24820782E+01 0.18570465E-03 -0.64313029E-06 0.84642045E-09 -0.30137068E-12 0.12709455E+05 0.68740409E+01 0.13453589E+05 BRCL BROMINE MONOCHLORIDE FROM GURVICH'S ORIGINAL 89 TABLES. 22.23 KJ 14.79 KJ HF298=14.76+/-0.08 KJ REF=ATCT A; HF298=14.64 KJ REF=JANAF 65 CP @ 2400 K 0.66% BrCL tpis 89 G B 115.35670 4.94407451E+00 -9.04227983E-04 5.97460034E-07 -1.22751767E-10 7.57259137E-15 2.29402149E+02 6.95986052E-01 2.91316204E+00 8.01066984E-03 -1.63333407E-05 1.52022507E-08 -5.27061456E-12 6.70852744E+02 1.04867475E+01 1.77871131E+03 DBR DEUTERIUM BROMIDE GURVICH 89 -29.16 KJ -37.036 KJ CP @ 6000 K 0.37% DBr RUS 89 G B 81.91810 3.22932705E+00 1.27632694E-03 -4.73731331E-07 8.51651961E-11 -5.76511714E-15 -5.51301106E+03 5.74862955E+00 3.68870551E+00 -1.77751272E-03 5.00542963E-06 -3.55775119E-09 7.52451506E-13 -5.51277091E+03 3.91436607E+00 -4.45444121E+03 BRF BROMINE MONOFLUORIDE FROM GURVICH'S 89 ORIGINAL TABLES. -51.2+/-1 KJ -58.85 KJ CP @ 6000 K 0.96% BrF tpis 89 G B 98.90240 4.70485660E+00 -4.93114310E-04 3.17567567E-07 -4.74173599E-11 1.33803517E-15 -8.59408850E+03 5.66622956E-01 2.77974859E+00 6.21877572E-03 -9.36181591E-06 6.67211180E-09 -1.82558967E-12 -8.11296109E+03 1.02094886E+01 -7.07816155E+03 BRF3 BROMINE TRIFLUORIDE 2 1 4528. 675,614,552,350, 242,238 GURVICH 89. . -244.8 KJ -255.6+/-3 KJ CP @ 700 K 0.22% BrF3 tpis 89 G B 136.89921 9.20828836E+00 8.30392457E-04 -3.29835256E-07 5.68255169E-11 -3.55627443E-15 -3.37231773E+04 -1.76182105E+01 1.99378648E+00 3.61697802E-02 -6.89696747E-05 6.09279559E-08 -2.03597331E-11 -3.24449700E+04 1.59970023E+01 -3.07414388E+04 BRF5 BROMINE PENTAFLUORIDE 4 1 28900. 684,644(2),584, 547,415(2),370,312,277,245(2) GURVICH 89 . -413.65 KJ -428.8+/-2 KJ CP @ 200 K 0.33% BrF5 tpis 89 G B 174.89602 1.44221600E+01 1.65635753E-03 -6.58250468E-07 1.13445087E-10 -7.10133924E-15 -5.63413631E+04 -4.47395740E+01 -6.78291507E-01 7.69576912E-02 -1.49146145E-04 1.33361285E-07 -4.49679290E-11 -5.37154081E+04 2.53375233E+01 -5.15724919E+04 BRO 0 STATWT=2 968 STATWT=2 27871 STATWT=2 29321 STATWT=2 0.4299 0.4299 0.314 0.314 727.05 727.05 511.3 511.3 4.932 4.932 4.83 4.8 0.003639 0.003639 0.0034 0.0034 M.W.CHASE JPCRD 25 (1996), 1069 . 125.8+/-2.4 KJ CP @ 400 K 0.45 % BRO T 02/97 G A 95.90340 5.07219100E+00 -4.35812081E-04 1.75747890E-07 -2.82506168E-11 1.92290510E-15 1.35030084E+04 -1.08904614E+00 2.55466821E+00 6.43468019E-03 -2.95159758E-06 -4.90190824E-09 3.64995652E-12 1.41165412E+04 1.17071098E+01 1.51301760E+04 BRO2 BR-O-O 1 2 1.2011 21.5417 22.7428 1487,250, 160 M.W.CHASE JPCRD 25 (1996), 1069 . 108.0+/-40. KJ CP @ 1300 K 0.21 % BrO2 Br-O-O T 02/97 G B 111.90280 6.00363127E+00 9.92540840E-04 -3.82278926E-07 6.45667378E-11 -3.98629626E-15 1.10621232E+04 3.62860950E-02 5.09638120E+00 3.60676575E-03 -4.28370757E-06 3.72707925E-09 -1.47204500E-12 1.13407206E+04 4.78601414E+00 1.29893403E+04 BRO2 O-BR-O 2 2 3.0275 10.2087 13.2361 800,300, 852 M.W.CHASE JPCRD 25 (1996), 1069 . 152.0+/-25. KJ CP @ 400 K 0.18 % BrO2 O-Br-O T 02/97 G B 111.90280 6.24396373E+00 7.82813558E-04 -3.08534350E-07 5.28853891E-11 -3.29803612E-15 1.62066239E+04 -3.61634966E+00 3.07292385E+00 1.13245422E-02 -1.28765411E-05 5.90293758E-09 -6.56032315E-13 1.69641688E+04 1.22438586E+01 1.82812938E+04 BRO3 3 2 14.7352 12.2156 442,800,320.(2),828.(2) M.W.CHASE JPCRD 25 (1996), 1069 . 221.0+/-50. KJ CP @ 1200 K 0.21 % BrO3 T 02/97 G C 127.90220 8.69236256E+00 1.35841486E-03 -5.36468670E-07 9.20768329E-11 -5.74736730E-15 2.36159592E+04 -1.64447310E+01 1.49818242E+00 3.04080397E-02 -4.72006811E-05 3.49686979E-08 -1.00736007E-11 2.51344798E+04 1.84248093E+01 2.65800390E+04 BR LIQUID REFERENCE ELEMENT B. MCBRIDE NASA GLEN . 0 0 CP @ 300 K 0.009% Br2(cr) g 8/01 C 159.80800 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.12518645E+00 -8.26112489E-02 6.99829476E-04 -2.40833656E-06 3.21095684E-09 -3.30407584E+03 -3.01718869E+01 0.00000000E+00 Br2(L) g 8/01 C 159.80800 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.04345553E+01 1.11059257E-01 -1.06796924E-03 3.25845464E-06 -3.27383354E-09 -3.50676499E+03 -4.91093408E+01 0.00000000E+00 BR2 GAS 45.705 KJ 30.91 KJ HF298=30.897 +/-0.11 KJ REF=ATCT A CP @ 1300 K 0.60 % Br2 tpis 89 G B 159.80800 5.18742349E+00 -1.38674198E-03 9.34858666E-07 -2.07087532E-10 1.41823540E-14 2.10700879E+03 7.68476585E-02 3.34350669E+00 6.35013278E-03 -1.36341193E-05 1.31622796E-08 -4.67916478E-12 2.53514183E+03 9.07866893E+00 3.71759731E+03 BR2O BRBR-O 1 3 4.7079 51.8084 56.5163 804,150, 236 M.W.CHASE JPCRD 25 (1996), 1069 168.0+/-20. KJ CP @ 1200 K 0.13 % Br2O BrBr-O T 02/97 G B 175.80740 6.61241475E+00 4.02586598E-04 -1.58975806E-07 2.72841078E-11 -1.70297367E-15 1.81249753E+04 -3.99723764E-01 4.44451500E+00 9.35658684E-03 -1.49756620E-05 1.14829127E-08 -3.42674585E-12 1.85758718E+04 1.00676579E+01 2.02056405E+04 BR2O BR-O-BR 2 1 2.5488 62.1189 64.6677 526.1,180, 623.4 M.W.CHASE JPCRD 25 (1996), 1069 107.6+/-3.5 KJ CP @ 1200 K 0.094% Br2O Br-O-Br T 02/97 G B 175.80740 6.60036780E+00 4.19198661E-04 -1.66518672E-07 2.86896506E-11 -1.79550923E-15 1.08520131E+04 -2.99978832E+00 3.04140956E+00 1.75424857E-02 -3.28632899E-05 2.86038685E-08 -9.44453191E-12 1.14930042E+04 1.36453473E+01 1.29412317E+04 PBBR2 JANAF 1973 -104.39+/-6.3 KJ HF298=-103.9 REF=GURVICH 1991 PbBr2 J 12/73 G C 367.00800 6.94729060E+00 6.01990010E-05 -2.65566850E-08 5.15960120E-12 -3.68370500E-16 -1.46454410E+04 1.18015799E+00 6.39020910E+00 2.52890500E-03 -4.19037430E-06 3.13675230E-09 -8.79767450E-13 -1.45417920E+04 3.81752929E+00 -1.25553875E+04 C CARBON SOLID GRAPHITE REFERENCE ELEMENT C(GR) REF ELEMENT P 4/83 C B 12.01100 0.14556924E+01 0.17170638E-02 -0.69758410E-06 0.13528316E-09 -0.96764905E-14 -0.69512804E+03 -0.85256842E+01 -0.31087207E+00 0.44035369E-02 0.19039412E-05 -0.63854697E-08 0.29896425E-11 -0.10865079E+03 0.11138295E+01 0.00000000E+00 C AMORPHOUS CARBON, ACETYLENE BLACK, LAMP BLACK C.E. MOORE "SELECTED TABLES OF ATOMIC SPECTRA" NSRDS-NBS SEC 3 (1970) P A6 I. 716.68+/-0.45 KJ HF298=717.065+/-0.146 KJ REF=ATCT A C L 7/88 G A 12.01100 0.26055830E+01 -0.19593434E-03 0.10673722E-06 -0.16423940E-10 0.81870580E-15 0.85411742E+05 0.41923868E+01 0.25542395E+01 -0.32153772E-03 0.73379223E-06 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 C+ C.E. MOORE "SELECTED TABLES OF ATOMIC SPECTRA" NSRDS-NBS SEC 3 (1970) P A6 I. 1797.651 KJ 1809.444 KJ HF298=1809.828+/-0.146 KJ REF=ATCT A CP @ 400 K 0.008% C+ g 6/98 G A 12.01015 2.50827618E+00 -1.04354146E-05 5.16160809E-09 -1.14187475E-12 9.43539946E-17 2.16879645E+05 4.31885990E+00 2.61332254E+00 -5.40148065E-04 1.03037233E-06 -8.90092552E-10 2.88500586E-13 2.16862274E+05 3.83454790E+00 2.17624909E+05 CBR BROMOMETHYLIDENE RADICAL 1 2 725.39 5.8035 MARTIN & BURCAT JPC A 108,(2004),7752 500.1 KJ 495.85 KJ CP @ 400 K 0.13% CBR T 4/04 G C 91.91470 4.22276728E+00 2.88156903E-04 -1.13837110E-07 1.95419868E-11 -1.21993861E-15 5.82936956E+04 3.45831381E+00 2.86960998E+00 4.95324292E-03 -5.93796515E-06 2.93797020E-09 -4.07448826E-13 5.86073246E+04 1.01813191E+01 5.96362071E+04 CBRCLF2 HALON 1211 FC-12B1 1 1 6.3E-113 1102,872, 648,440,337,220,1150,425,290 GURVICH 91 -435+/-15 KJ CP @ 1200 K 0.28% CF2CLBr tpis 91 G B 165.36421 1.07966238E+01 2.26676279E-03 -8.90038695E-07 1.52198147E-10 -9.47616870E-15 -5.60746593E+04 -2.48667347E+01 2.10552027E+00 3.56772138E-02 -5.28319040E-05 3.84797478E-08 -1.11145080E-11 -5.41357072E+04 1.77301712E+01 -5.23181763E+04 CBRF3 FREON 1301 3 1 2.36E-113 1084,761.4,351,1209(2), 548(2),302.7(2) ATCT A -650.59+/-1.97 KJ HF298=-648.8+/-2.3 KJ REF=GURVICH 91 CP @ 1300 K 0.33% CF3Br Freon 1301 ATcT /A G B 148.90991 1.02441971E+01 2.82088779E-03 -1.10430609E-06 1.88474696E-10 -1.17193712E-14 -8.19308539E+04 -2.45567155E+01 1.92067214E+00 3.10919159E-02 -3.85950853E-05 2.31847352E-08 -5.46470390E-12 -7.99043849E+04 1.71123451E+01 -7.82475456E+04 CBR2 DIBROMOMETHYLENE RADICAL 2 2 2 1 3 1 10000. 14964. 2.1936 63.5591 65.7527 196,598,641 JACOX AND GURVICH 1979. MARTIN & BURCAT JPC 108 (2004),7752 356.89 KJ 82.10 KCAL CP @ 1300 K 0.5% CBr2 RADICAL T 4/04 G B 171.81870 7.24933213E+00 -8.58902960E-04 5.63433533E-07 -9.47618492E-11 4.79033481E-15 3.89684139E+04 -6.85243356E+00 2.95655957E+00 1.69562062E-02 -3.03146341E-05 2.54004972E-08 -8.13473762E-12 3.99004119E+04 1.39613758E+01 4.13140883E+04 CBR2F2 HALON 1202 FC-12B2 2 1693.E-115 1090,623,340, 165,282,1153,367,831,330 GURVICH 91 -380+/-15 KJ CP @ 1200 K .26% CF2Br2 RUS 91 G B 209.81551 1.09382687E+01 2.12037940E-03 -8.32403094E-07 1.42324890E-10 -8.86069092E-15 -4.94636952E+04 -2.47517671E+01 2.86773869E+00 3.32789929E-02 -4.96372935E-05 3.65111014E-08 -1.06608303E-11 -4.76659753E+04 1.47813777E+01 -4.57032345E+04 CBR3 TRIBROMOMETHYL RADICAL 3 2 135.3705 67.8823 773(2),325.2,241,157.4(2) JACOX MARTIN & BURCAT JPC 108 (2004),7752 63.68 KCAL CP @ 1200 K 0.14% CBr3 T 2/04 G B 251.72270 9.23234074E+00 7.99416503E-04 -3.16167102E-07 5.43171582E-11 -3.39266689E-15 2.90724613E+04 -1.27165464E+01 4.24874806E+00 2.27424021E-02 -3.91200366E-05 3.19712338E-08 -1.00758327E-11 3.00544432E+04 1.10469792E+01 3.20448373E+04 CBR4 TETRABROMOMETHANE 12 1 133.1264 122(2), 182(3),267,672(3) MARTIN & BURCAT JPC 108 (2004),7752 + SHIMANOUCHI 148.90 KJ 28.49+/-1.5 KCAL HF298=28.68+/-3.6 KJ GURVICH 1991 CP @ 1200 K 0.14% CBr4 T 04/04 G B 331.62670 1.21245741E+01 9.15750324E-04 -3.63156485E-07 6.25001719E-11 -3.90854515E-15 1.04626368E+04 -2.67954406E+01 5.10358598E+00 3.39593343E-02 -6.24045027E-05 5.36483603E-08 -1.75710183E-11 1.17592386E+04 6.21074038E+00 1.43366428E+04 CCL CHLOROMETHYLIDENE GURVICH 1991 POLYNOMIALS FROM ORIGINAL TABLE. KUMARAN ET AL JPC A 101,(1997),8653 428.86 KJ 432.61 KJ CP @ 400 K 0.33% CCL g 8/99 G B 47.46340 4.17004432E+00 3.81512193E-04 -1.31550106E-07 2.76232662E-11 -2.22142338E-15 5.06890146E+04 2.94940729E+00 3.76699432E+00 -1.49297520E-03 9.61147378E-06 -1.27137798E-08 5.27369513E-12 5.09118011E+04 5.66470872E+00 5.20308543E+04 CCLF RADICAL 1 1 1 1 25277.8 2.349 2.349 0.214 0.214 0.196 0.196 1156,449,759 1274,392,722 JACOX 94 GURVICH 91 . 25.876+/-30. KJ CP @ 1300 K 0.20% CFCL g 9/99 G B 66.46180 5.94292685E+00 1.09262734E-03 -4.31688315E-07 7.39218712E-11 -4.51750496E-15 1.08570002E+03 -3.48119469E+00 2.95153844E+00 9.82190319E-03 -8.63478127E-06 1.86445560E-09 6.70154274E-13 1.86424703E+03 1.17893425E+01 3.10851439E+03 COCLF CARBONIC CHLORIDE FLUORIDE 1 1 7.480 16.008 23.31 1868,1095,776,667,501,415 JANAF -426.8+/-33 KJ COCLF J 6/61 G B 82.46150 7.08810810E+00 3.18164790E-03 -1.37633160E-06 2.65440050E-10 -1.89289690E-14 -5.38837810E+04 -8.68499361E+00 1.70666610E+00 2.27225650E-02 -3.01156390E-05 2.04835660E-08 -5.65722280E-12 -5.26199020E+04 1.79876256E+01 -5.13293738E+04 CCLF2 RADICAL 2 3700.E-117 1148,1208,761,599,400,350 TSIV 91 -275.+/-25 KJ CP @ 1300 K 0.29% CF2CL tpis 91 G B 85.46021 8.02826537E+00 2.01883629E-03 -7.90446242E-07 1.34920166E-10 -8.38987185E-15 -3.59242877E+04 -1.26213146E+01 2.23327502E+00 2.07400983E-02 -2.34004409E-05 1.18983365E-08 -2.08808316E-12 -3.44781789E+04 1.65915805E+01 -3.30747092E+04 CCLF3 CHLOROTRIFLUOROMETHANE FC-13 3 9450. 1216(2),1108,782,562(2),475,347(2) ATCT A -710.02+/-2.19 KJ HF298=-704.2 KJ REF=GURVICH 91; HF298=-707.93+/-3.3 KJ REF=JANAF CP @ 1300 K 0.34% CF3CL FC-13 ATcT /A G B 104.45861 1.00910272E+01 2.97814049E-03 -1.16598694E-06 1.99015814E-10 -1.23754356E-14 -8.90715215E+04 -2.52797602E+01 1.20856943E+00 3.31175441E-02 -4.09170603E-05 2.42831659E-08 -5.60239796E-12 -8.69114408E+04 1.91836730E+01 -8.53952909E+04 CLCN CYANOGEN CHLORIDE 1 0.19817 2215.5,714.52, 378.3 X11=-4 X22=-0.65 X33=-7 X12=-6.8 X23=-7.236 X13=-2.8 JANAF 137.95 KJ CLCN J 6/66 G A 61.47044 5.49200210E+00 2.09872480E-03 -7.74159140E-07 1.38238820E-10 -9.23348640E-15 1.47491610E+04 -3.73046245E+00 3.33908540E+00 1.03974680E-02 -1.37046500E-05 9.50619620E-09 -2.59252600E-12 1.52375390E+04 6.83103255E+00 1.65917045E+04 COCL CARBONYL CHLORIDE 1 2 0.7159 13.0005 13.7165 1880,570,281 JANAF -62.8+/-42 KJ COCL J 12/65 G B 63.46310 5.42912360E+00 1.61215350E-03 -6.60062800E-07 1.21271140E-10 -8.28586010E-15 -9.33050070E+03 3.82874056E-01 4.28637920E+00 5.08689800E-03 -5.07294110E-06 2.96479830E-09 -7.70934530E-13 -9.01252120E+03 6.25118670E+00 -7.54776465E+03 CCL2 DICHLOROMETHYLENE 2 0(1),1000(3) 1.6707 22.7097 24.4070 730,757.9,335.2 IUPAC 2003 RUSCIC ET AL JPCRD 230.5 KJ 238.1+/-1.7 CCl2 IU 3/03 G A 82.91670 0.80836736E+01 -0.11686005E-02 0.47029320E-06 -0.81695078E-10 0.51447645E-14 0.25307376E+05 -0.14232761E+02 0.96645165E+00 0.26370954E-01 -0.34655778E-04 0.14693679E-07 -0.66489549E-13 0.26683995E+05 0.20047532E+02 0.27867073E+05 CCL2F RADICAL 2 12000.E-117 747,919,1143,300,400,350 TSIV 91 -105.+/-20 KJ CP @ 1300 K 0.24% CFCL2 RUS 91 G C 101.91450 8.43494631E+00 1.61095820E-03 -6.32734606E-07 1.08218634E-10 -6.73872264E-15 -1.55335532E+04 -1.33240848E+01 2.48480800E+00 2.32678936E-02 -3.17729264E-05 2.09727276E-08 -5.43785295E-12 -1.41617230E+04 1.60941173E+01 -1.26285253E+04 CCL2F2 DICLORODIFLUOROMETHANE FREON-12 2 1 24900. 1098, 667,454.2,261.5,322,922,437,1169,442 GURVICH 91 . TRC-6/89 MAX LST SQ ERRORCP -490.8 KJ CF2CL2 FREON-12 g 7/99 G B 120.91291 1.06592482E+01 2.40830053E-03 -9.45665269E-07 1.61716164E-10 -1.00690307E-14 -6.27802926E+04 -2.63364834E+01 1.43593509E+00 3.76738346E-02 -5.53363470E-05 3.99081002E-08 -1.14079923E-11 -6.07165307E+04 1.89063992E+01 -5.90293355E+04 CCL2O PHOSGEN GURVICH 91 -52.46 KCAL HF298=-219.077+/-0.28 KJ REF=ATCT A COCL2 RUS 91 G B 98.91580 7.86018378E+00 2.13271500E-03 -8.22077158E-07 1.38951133E-10 -8.58406653E-15 -2.91056423E+04 -1.19011907E+01 1.70787910E+00 2.89369464E-02 -4.93289116E-05 4.16910139E-08 -1.37057391E-11 -2.78350932E+04 1.76202114E+01 -2.63996315E+04 CCL3 TRICHLOROMETHYL RADICAL 6 2 53.4723 26.7361 898(2),460,450,240 JANAF HUDGENS ET AL JPC 95,(1991),4400 . 17.0+/-0.6 KCAL CP @ 1200 K 0.20% CCl3 Radicals S 09/01 G B 118.36910 8.86167674E+00 1.18055486E-03 -4.65765318E-07 7.98915627E-11 -4.98464418E-15 5.60193095E+03 -1.57461775E+01 2.66358332E+00 2.71296370E-02 -4.42402957E-05 3.46851463E-08 -1.05866977E-11 6.88202237E+03 1.41172615E+01 8.55468332E+03 CCL3F TRICHLOROFLUOROMETHANE FC-11 3 1 58200. 1081, 536,350,846(2),395(2),243(2) GURVICH 91 TRC 6/89 . -283.7 KJ CP @ 1200 K 0.25% CFCL3 FC-11 g 7/99 G B 137.36720 1.11913531E+01 1.87182223E-03 -7.37586831E-07 1.26418446E-10 -7.88344911E-15 -3.79341138E+04 -2.79829261E+01 1.78320835E+00 4.15078790E-02 -6.83507494E-05 5.43232731E-08 -1.68194876E-11 -3.59931694E+04 1.73140424E+01 -3.41210727E+04 CCL3O* TRICHLOROMETHOXY RADICAL 3 2 33.36892 34.98685 51.86822 175,727,541,453,356,354,313,223,194 BOZZELLI, JPC,105,(2001), 4504 NIST 2001 -4.4 KCAL CP @ 400 AND 1200 K 0.23% CCL3O* Radical T 12/01 G B 134.36850 1.14909797E+01 1.56122123E-03 -6.15126171E-07 1.05428446E-10 -6.57464465E-15 -6.01860947E+03 -2.78463259E+01 2.24693874E+00 4.50634603E-02 -8.33966388E-05 7.30353534E-08 -2.44131851E-11 -4.28300968E+03 1.56894415E+01 -2.21415333E+03 CCL4 CARBONTETRACHLORIDE 12 118000.E-117 797(3),460,315(3), 220(2) GURVICH 1991/MANION JPCRD 31(2002),123. ATCT A -95.6+/-2.5 KJ HF208=-95.367+/-0.55 KJ REF=ATCT A CCL4 L 12/81 G B 153.82300 1.17390960E+01 1.28375530E-03 -4.96502590E-07 8.35250200E-11 -5.11072240E-15 -1.54190900E+04 -3.07909700E+01 5.79662990E+00 1.79774390E-02 -1.09565460E-05 -6.66818070E-09 6.45548980E-12 -1.39409650E+04 -5.70110920E-01 -1.15237980E+04 CD METHYLIDENE-D RAD 1 0(2) 23182(4) 25993(2) 31828(2) 7.808 8.032 7.171 7.880 2101 2144.5 1808 2073.4 34.7 48.7 201.5 5.7 0.282 BURCAT (1980) 593.3 KJ CP @ 5000K 0.52 % CD T 2/80 G B 14.0251 0.26841459E+01 0.18855776E-02 -0.48628311E-06 0.38441708E-10 0.64605384E-15 0.70531750E+05 0.70322804E+01 0.35427971E+01 -0.47720969E-03 0.10656331E-05 0.73458772E-09 -0.74328873E-12 0.70311938E+05 0.26416878E+01 0.71355979E+05 CDH3 METHANE-D 3 1 3.878 5.25 2945,2200,1300, 3017(2),1471(2),1155(2) BURCAT (1980) 78.45 KJ CP @ 1300K 0.94% . HF298=- CDH3 T 05/79 G B 17.0489 0.29389458E+01 0.84684640E-02 -0.28219238E-05 0.41319725E-09 -0.21738508E-13 -0.10964586E+05 0.42781033E+01 0.26380539E+01 0.41823313E-02 0.72133871E-05 -0.58564389E-08 0.79961938E-12 -0.10462590E+05 0.75096125E+01 -0.94354328E+04 CDO FORMYL-D RAD 1 2 14.8803888 1.28210559 1.1733573 858,1814,1910 MARENICH & BOGGS JCP 107 (2003),2343 40.52 KJ CP @ 1500 K 0.66% CDO IU 5/03 G A 30.02420 3.94049716E+00 3.05762633E-03 -9.52036760E-07 1.60149611E-10 -1.09618875E-14 3.47656882E+03 3.86074826E+00 3.95151630E+00 -9.48107671E-04 1.00805008E-05 -1.02322511E-08 3.34361621E-12 3.71808874E+03 4.89958505E+00 4.92451113E+03 CD2 METHYLENE-D2 RAD 2 0(3) 2600(1) 9700(1) .0744 .24223 .06458 .60878 .50049 .6511 .6831 .74272 .71567 2115,767,2345 2209,926,2273 2093,545,2338 BURCAT 1980 . 382.59 KJ CP @ 1300K 0.72% CD2 T 05/80 G B 16.0392 0.36602430E+01 0.33572798E-02 -0.12381643E-05 0.20197106E-09 -0.12083819E-13 0.44684898E+05 0.25685925E+01 0.38409843E+01 0.12651016E-02 0.18910869E-05 -0.77415541E-09 -0.25377709E-12 0.44799531E+05 0.22334236E+01 0.46014570E+05 CD2O METHANAL-D2 (FORMALDEHIDE-D2) 2 1 .59244 2.5995 3.2048 2056,1700,1106,2160,990,938 CHAO,WILHOIT & HALL 27.46 KCAL. CP @ 1300 K 0.8 % .HF298=- CD2O T 8/81 G B 32.0386 0.46622076E+01 0.50203055E-02 -0.18413848E-05 0.29739944E-09 -0.17558905E-13 -0.15805738E+05 -0.17688099E+01 0.25921259E+01 0.59901401E-02 0.39293818E-05 -0.62653172E-08 0.18746567E-11 -0.14881922E+05 0.10390113E+02 -0.13818716E+05 CD3 METHYL-D3-RAD 6 1 0(2),46200(2) 1.191 .596 2153,463,2381(2),1026(2) BURCAT(1980) 138.69 KJ CP @ 1300K 0.71% CD3 T 11/79 G B 18.0533 0.44567032E+01 0.49626939E-02 -0.17476059E-05 0.27139846E-09 -0.15351469E-13 0.14782500E+05 -0.23810688E+01 0.34687710E+01 0.49496330E-02 0.19827057E-05 -0.36768906E-08 0.12036257E-11 0.15276805E+05 0.36025786E+01 0.16680117E+05 CD3NO2 NITRO-METHANE D3 1 6.96802 10.1365 15.945 2 0.16 KCAL/MOLE 435,542,631,885,942,1038,1046, 1075,1404,1548,898,2147,2283,2317 A. BURCAT TAE REPORT 824A MAY 1999 CP @ 1300 K 0.61% CD3NO2 T 01/00 G B 64.05885 8.82522748E+00 9.35166732E-03 -3.53835387E-06 5.90989862E-10 -3.62227246E-14 -1.13067808E+04 -2.08804860E+01 2.37203218E+00 1.42408389E-02 2.16286890E-05 -4.09339693E-08 1.78857173E-11 -8.89033378E+03 1.55850830E+01 -7.43151250E+03 CD4 METHANE-D4 12 1 C0 2109,1092(2),2259(3), 996(3) BURCAT (1980) 89.01 KJ CP @ 1300K 0.94% . HF298=- CD4 RRHO T 05/79 G B 20.0674 0.47153826E+01 0.75838268E-02 -0.27129208E-05 0.42667048E-09 -0.24420637E-13 -0.12937410E+05 -0.61998917E+01 0.19176292E+01 0.91806799E-02 0.47843714E-05 -0.88772119E-08 0.29830964E-11 -0.11712711E+05 0.10130220E+02 -0.10705742E+05 CD4 METHANE-D4 ANHARMONIC. DATA AS FOR RRHO. X11=-13.6 X12=-1.54 X13=-40.6 X14=-2.2 X22=-.2 X23=-4.8 X24=-10.9 X33=-9.6 X34=-12.7 X44=-6.4 TSIV(CH4) CP @ 1300K .9% CD4 * ANHARMONIC T 06/81 G A 20.0674 0.44482183E+01 0.81195608E-02 -0.27020378E-05 0.43419712E-09 -0.24605867E-13 -0.12860102E+05 -0.47861973E+01 0.19425707E+01 0.89269280E-02 0.54267666E-05 -0.89088488E-08 0.28879408E-11 -0.11714484E+05 0.10036650E+02 -0.10705742E+05 CD4O (CD3OD) METHANOL-D4 1 1 1.32750 4.37622 4.60714 0.0993 3 373.2 CAL. 2274,2260,2080,1024,1135,1060,776,983, 2228,1080,892 SHIMANOUCHI, NIST WEBBOOK 2001. BASED ON . -207.07 KJ (CH3OH)=-190.114 KJ CP @ 200 K 0.73% CD3OD T 06/02 G B 36.06681 6.04917775E+00 8.89558611E-03 -3.31066729E-06 5.46963308E-10 -3.32659293E-14 -2.89654851E+04 -8.37255929E+00 3.88645048E+00 -2.67005954E-03 4.85836046E-05 -6.24068205E-08 2.47546189E-11 -2.75371566E+04 6.97316454E+00 -2.61794946E+04 CF FLUOROMETHYLIDENE 1 0(2),77 1.4172 CM-1 1308.1 11.10 0.0184 JANAF CALCULATED FROM ORIGINAL TRC 6/88 TABLES ATCT A 255.2+/-8 KJ 246.932+/-0.7 KJ HF298=255.23+/-8 KJ REF=GURVICH 91; HF298=242.3 KJ REF=TRC 6/88 CP @ 700 K 0.20% CF ATcT /A G B 31.00910 3.74644062E+00 8.01632001E-04 -2.95064248E-07 5.03803598E-11 -3.08738254E-15 2.84554882E+04 3.84191679E+00 3.99598712E+00 -4.62546013E-03 1.58270762E-05 -1.73528410E-08 6.45553921E-12 2.86045210E+04 3.67054970E+00 2.96989239E+04 CF+ FLUOROMETHYLIDENE ION 1 1 35000. STATWT=6 1.4361 1380 11.6 0.193 JANAF 70 ATCT A 1131.29+/-0.92 KJ HF0=1327.6+/-0.96 KJ REF=JANAF 70 CP @ 1300 K 0.26% CF+ ATcT /A G B 31.00855 3.67563573E+00 8.53237936E-04 -3.05718490E-07 4.97729598E-11 -2.84072768E-15 1.34839163E+05 2.84780658E+00 3.58302425E+00 -1.86525968E-03 8.53751431E-06 -9.32468003E-09 3.33948856E-12 1.35018426E+05 4.07366057E+00 1.36062378E+05 FCN CYANOGEN FLUORIDE 1 1 0.353106 CM-1 2290,1077,420(2) JANAF 35.98+/-16.7 KJ FCN J 6/69 G C 45.01614 5.08985570E+00 2.41706840E-03 -9.76827660E-07 1.78134420E-10 -1.21185670E-14 2.57807810E+03 -2.87278107E+00 3.25169410E+00 8.30731440E-03 -8.36663580E-06 4.41256440E-09 -9.08824230E-13 3.05511980E+03 6.44214763E+00 4.32821878E+03 COF CARBONYLFLUORIDE 1 2 0.3399 7.8768 8.2167 1855,1018,626 JANAF -171.5+/-63 KJ COF J 12/65 G B 47.00880 4.89082140E+00 2.21797030E-03 -9.25507250E-07 1.72701200E-10 -1.19553430E-14 -2.23579840E+04 9.92783959E-01 3.20197270E+00 5.58377700E-03 -1.49054810E-06 -2.31260690E-09 1.36143530E-12 -2.18170430E+04 1.00607391E+01 -2.06312897E+04 CF2 DIFLUOROMETHYLENE 2 2 2 1 3 1 19828 37226 2.947 4.577 4.577 0.417 0.334 0.334 0.365 0.311 0.311 1225, 1114,666 1180,1011, 517 1180,1011, 496 GURVICH 91 ATCT A -191.26+/-1.36 KJ HF298=-182.00+/-6.3 KJ REF=JANAF 6/70; HF298=-186.6 KJ REF=TRC 6/88 CP @ 400 K 0.34% CF2 ATcT /A G B 50.00751 5.35787718E+00 1.80622418E-03 -7.80465045E-07 1.47642691E-10 -9.44754424E-15 -2.49202461E+04 -2.63410779E+00 3.56435487E+00 1.23021056E-03 1.39909866E-05 -2.13708286E-08 9.10710807E-12 -2.42062274E+04 7.83907808E+00 -2.30031595E+04 CF2+ DIFLUOROMETHYLENE ION 2 2 40180 STATWT=2 0.7415 7.9066 8.6481 1588,1100,650 JACOX 94 JANAF ATCT A 917.23+/-1.6 KJ HF0=337.4+/-0.9 KCAL REF=JANAF 12/70 CP @ 1300 K 0.37% CF2+ ATcT /A G 50.00696 5.16266064E+00 1.83946474E-03 -7.10161849E-07 1.20015997E-10 -7.40239685E-15 1.08446811E+05 -7.83454761E-01 3.14394077E+00 5.16389849E-03 7.51371704E-07 -5.04934253E-09 2.39470869E-12 1.09128054E+05 1.02287592E+01 1.10292729E+05 CF2O 2 1 0,3940571 .3920397 0.1961657 1944,1242, 962,774,619,582 GURVICH 1991 -640+/-5 KJ HF298=-640.1+/-1.1 KJ REF=ATCT A CP @ 1300 K 0.40% COF2 RUS 91 G B 66.00721 6.81631730E+00 3.16473282E-03 -1.21776269E-06 2.05582261E-10 -1.26893125E-14 -7.95482716E+04 -9.52864566E+00 2.12979489E+00 1.41019723E-02 -5.94381359E-06 -5.30544790E-09 3.97367469E-12 -7.81745339E+04 1.51109093E+01 -7.69738686E+04 CF3 TRIFLUOROMETHYL 3 2 0.364 0.364 0.189 1089, 701,1260(2),509(2) ATCT A -467.4+/-1.97 KJ HF298=467.4 KJ REF=TRC 6/88; HF298=-470.28+/-4.2 KJ REF=JANAF CP @ 1300 K 0.36% CF3 ATcT /A G B 69.00591 7.42981696E+00 2.61728694E-03 -1.02141596E-06 1.73975666E-10 -1.08028191E-14 -5.89817716E+04 -1.22816891E+01 2.38179059E+00 1.37269527E-02 -3.47674937E-06 -9.01697393E-09 5.57384083E-12 -5.74893250E+04 1.43743316E+01 -5.62149784E+04 CF3+ TRIFLUOROMETHYL ION 6 1 16.7416 8.3708 888, 791,1662(2),480 JACOX 98 AND JANAF 12/71 ATCT A 411.627+/-1.96 KJ HF0=412.07 KJ REF=JANAF 71 CP @ 1300 K 0.44% CF3+ ATcT /A G 69.00536 6.82085071E+00 3.16762437E-03 -1.22042222E-06 2.06188834E-10 -1.27330282E-14 4.69690028E+04 -9.99626735E+00 2.31882353E+00 1.60922297E-02 -1.53695233E-05 7.35412967E-09 -1.43415092E-12 4.82223927E+04 1.32252874E+01 4.95070666E+04 CF3I TRIFLUOROIODOMETHANE 3 14.7097 54.7578 1185(2),1074, 742,539(2),284,260(2) JANAF -589.11+/-3.3 KJ HF298=588.89+/-1.96 REF=ATCT A CF3I J 6/69 G B 195.91068 0.10375057E+02 0.26880979E-02 -0.10525827E-05 0.17967408E-09 -0.11173263E-13 -0.74551179E+05 -0.24024941E+02 0.25628907E+01 0.28507572E-01 -0.33699705E-04 0.18730304E-07 -0.39219886E-11 -0.72621870E+05 0.15237838E+02 -0.70853243E+05 CF3O RADICAL 3 2 13.9573 14.4617 15.2254 1289, 1250,1188,897,609,587,566,395,242.4 BURCAT G3B3 CALC -149.60 KCAL -150.74 KCAL CP @ 1300 K 0.34% CF3O Radical T 07/04 G B 85.00531 9.76423201E+00 3.30092424E-03 -1.28961521E-06 2.19815579E-10 -1.36560199E-14 -7.94771282E+04 -2.37694198E+01 1.82041152E+00 2.65327204E-02 -2.45066904E-05 7.86171828E-09 2.73540764E-13 -7.73780958E+04 1.68621895E+01 -7.58568931E+04 CF3O2 CF3OO* RADICAL 1 2 14.4736 24.9063 25.19106 (OO)=2.0124 3 1217.14 CM-1 1341,1288,1251,1124, 878.6,686.6,593.2,570.8,442,420,278.8 MELIUS DATABASE F42D PRIVATE COMMUNICATION ( BOZZELLI'S THERM) . -149.95 KCAL -173.5 KCAL CP @ 1300 K 0.33% CF3OO RADICAL T 10/97 G B 101.00501 1.22037091E+01 3.39739140E-03 -1.33527750E-06 2.28468036E-10 -1.42307780E-14 -7.99109047E+04 -3.41946453E+01 1.55041706E+00 3.73972544E-02 -4.08839888E-05 1.89635072E-08 -2.54712965E-12 -7.72518205E+04 1.95583929E+01 -7.54523069E+04 CF4 TETRAFLUOROMETHANE FC-14 12 3180. 909,435(2),632(3), 1283(3) GURVICH 91 TRC 94 -933.12 KJ HF298=-933.0 KJ REF=ZACHARIAH, WESTMORELAND, BURGESS, TSANG& MELIUS JPC 100,(1996),8737; HF298=-933.2 KJ REF=GURVICH 91; HF298=-933.399+/-0.53 KJ REF=ATCT A CP @ 1300 K 0.40% CF4 FC-14 g 7/99 G B 88.00431 9.47336526E+00 3.59407743E-03 -1.40334012E-06 2.39113889E-10 -1.48513407E-14 -1.15816621E+05 -2.49736848E+01 1.05119594E+00 2.78318369E-02 -2.46683439E-05 6.75882532E-09 9.14850873E-13 -1.13574198E+05 1.81936795E+01 -1.12227900E+05 CH METHYLIDYNE RADICAL CALCULATED FROM GURVICH'S TABLES 2732.46 01973 RUSCIC ET AL JPCRD 2005 592.5+/-0.6 KJ 595.8+/-0.6 KJ HF298=596.30+/-0.25 KJ REF-ATCT A CH IU 3/03 G A 13.01864 0.25209369E+01 0.17653639E-02 -0.46147660E-06 0.59289675E-10 -0.33474501E-14 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03 -0.16899751E-05 0.31628420E-08 -0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 CHBR BROMOMETHYLENE 1 2 910. 11937 0.1804 6.6096 6.7900 2905,1156,683 MARTIN & BURCAT JPC 108 (2004),7752 377.86+/-2 KJ CP @ 1300 K 0.10% CHBR T 2/04 G C 92.92264 5.28977462E+00 1.41064245E-03 -4.82019526E-07 7.96049279E-11 -4.95428931E-15 4.36578258E+04 -4.88685664E-01 2.94301638E+00 6.74163923E-03 3.17779159E-07 -8.95038102E-09 5.24099443E-12 4.42807928E+04 1.16897579E+01 4.54454923E+04 CHBRCLF BROMOCHLOROFLUOROMETHANE 1 1 28600. 3026, 1311,1206,1079,788,664,426,314.5,225 GURVICH 91 -230+/-15 KJ HF298=-229.95+/-8 KJ REF=RUSCIC G3B3 CALC CP @ 1300 K 0.33% CHFCLBr A 6/05 G B 147.37374 8.52418597E+00 4.15098908E-03 -1.53297038E-06 2.52169636E-10 -1.52968772E-14 -3.07897222E+04 -1.40266403E+01 2.84647307E+00 2.04936069E-02 -1.70058829E-05 4.11372351E-09 9.31156800E-13 -2.92803600E+04 1.50636514E+01 -2.76624840E+04 CHBRF2 (HBFC-22B1) 1 1 8790. 3031,1280,1136, 717,577,240,1344,1108,323 GURVICH 91 ATCT A -425.46+/-1.07 KJ HF298=-422+/-2 KJ REF=TSIV 91 CP @ 1300 K 0.38% CHBRF2 HBFC-22B1 ATcT /A G B 130.91945 7.99574233E+00 4.68075570E-03 -1.73758062E-06 2.86772954E-10 -1.74346268E-14 -5.42115449E+04 -1.24352101E+01 3.31738394E+00 1.31438938E-02 1.77618966E-06 -1.45480682E-08 7.51885656E-12 -5.27345603E+04 1.27225958E+01 -5.11707846E+04 CHBR2 BROMOMETHYL RADICAL 2 2 2.1915 68.71279 70.84395 3202,1165,778,633,424.5,185 JACOX MARTIN & BURCAT JPC 108 (2004),7752 47.44 KCAL HF298=54.3 REF=MCMILLEN GOLDEN 1982 CP @ 6000 K 0.22% CHBR2 T 2/04 G B 172.82664 6.98912016E+00 2.60344199E-03 -9.18425207E-07 1.46505921E-10 -8.69891195E-15 2.14931363E+04 -5.09358817E+00 2.78930563E+00 1.91599709E-02 -2.64119986E-05 1.80644053E-08 -4.78973925E-12 2.23892774E+04 1.53305876E+01 2.38725986E+04 CHBR3 BROMOFORM 3 1 68.7854 68.7854 135.4688 3050,1146(2),669(2),541,222,155(2) MARTIN & BURCAT JPC 108 (2004),7752 54.27 KJ CP @ 6000 K 0.25% CHBR3 BROMOFORM T 2/04 G B 252.73064 9.33702350E+00 3.32595225E-03 -1.21194327E-06 1.97616744E-10 -1.19155492E-14 3.29366728E+03 -1.50773866E+01 3.64744682E+00 2.37778637E-02 -2.97514832E-05 1.82750488E-08 -4.31214235E-12 4.61115559E+03 1.30919213E+01 6.52672016E+03 CHCL RADICAL 1 1 1 1 3 1 1470. 12280 15.759 15.759 15.759 0.605 0.605 0.605 0.581 0.581 0.581 3000,1201,815 3000,1201,850 3000,987,873 TSIV 91 + JACOX TRC 12/93 297.1 HF298=308.28 KJ REF=TSIV 91 CP @ 700 K 0.47% CHCL g 9/99 G 48.47134 6.65408153E+00 1.74570320E-04 -4.37504887E-08 8.56396359E-12 -6.70548082E-16 3.32813768E+04 -1.07631238E+01 4.62343477E+00 -1.03131685E-02 5.00558316E-05 -6.21788813E-08 2.46055782E-11 3.44816438E+04 3.27962111E+00 3.57327131E+04 CHCLF CHLOROFLUOROMETHYL RADICAL 1 2 370E-117 3000, 1150,760,1300,1200,380 TSIV -83.14 KJ CHCLF L 4/86 G C 67.47030 0.65730400E 01 0.29733933E-02 -0.10222593E-05 0.15512820E-09 -0.85432759E-14 -0.12409480E 05 -0.51201038E 01 0.33409529E 01 0.10670263E-01 -0.39450997E-05 -0.48872693E-08 0.34919463E-11 -0.11491043E 05 0.11776594E 02 -0.10064453E 05 CHCLF2 CLORODIFLUOROMETHANE (HCFC-22) 1 1 8.2004 17.3858 24.0489 3026,1312,1178,806,598,419,1343,1115,369 CHEN JPCRD 5,(1976),571 ATCT A -490.72+/-2.28 KJ HF298=-475.+/-15. KJ REF=TSIV 79 CP @ 1300 K 0.41% CHF2CL HCFC-22 ATcT /A G B 86.46815 7.76128170E+00 4.91347187E-03 -1.82716472E-06 3.01909107E-10 -1.83696720E-14 -6.20359067E+04 -1.29719847E+01 2.58815578E+00 1.48447979E-02 1.50136954E-07 -1.39370626E-08 7.48510026E-12 -6.04284954E+04 1.47131828E+01 -5.90197137E+04 CHCL2 RADICAL 2 2 15100E-117 757,902,3000,300,1226,360 TSIV CALCULATED FROM ORIGINAL TRC TABLES TO 3000. K AND EXTRAPOLATED USING WILHOIT POLYNOMIALS TRC 12/93 95.8 KJ HF298=73.9 KJ REF=GURVICH 79 CP @ 1300 K 0.21% CHCL2 g 12/93 G C 83.92404 6.80210912E+00 2.86000875E-03 -1.03664482E-06 1.68416656E-10 -1.01027167E-14 9.16929806E+03 -5.70765415E+00 3.41194137E+00 1.40168850E-02 -1.42771614E-05 6.24721839E-09 -6.15096358E-13 9.99583151E+03 1.12991582E+01 1.15220260E+04 CHCL2F DICHLOROFLUOROMETHANE FC-21 TRC DATA EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -68.1 KCAL CHCL2F FC-21 P 12/75 G C 102.92330 0.85083923E 01 0.40345713E-02 -0.14268226E-05 0.22247303E-09 -0.12630173E-13 -0.37427910E 05 -0.15411654E 02 0.31107159E 01 0.16295891E-01 -0.47331187E-05 -0.94798160E-08 0.61323750E-11 -0.35862211E 05 0.12963858E 02 -0.34269462E 05 *CCL2OH DICHLOROMETHANOL RADICAL 2 11.2982579 26.2798183 37.05366 0.13684 2 734.5 KCAL NIST 2001 . -22.7 KCAL CP @ 400 & 1200 K 0.19% CCL2OH RADICAL T 12/01 G B 99.92374 9.04056721E+00 2.87032241E-03 -9.87387267E-07 1.55039889E-10 -9.11112809E-15 -1.44761757E+04 -1.59551709E+01 2.11156612E+00 3.46879806E-02 -5.98032879E-05 5.05956283E-08 -1.65224560E-11 -1.31581816E+04 1.68137718E+01 -1.14230183E+04 CHCL3 (CHLOROFORM) TRICHLOROMETHANE TRC DATA EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. ATCT A -102.928 KJ HF298=-103.259+/-0.77 KJ REF=ATCT A CHCL3 P 6/81 G C 119.37790 0.89938030E 01 0.35652192E-02 -0.12537648E-05 0.19479131E-09 -0.11032021E-13 -0.15609000E 05 -0.17631689E 02 0.36819801E 01 0.16611021E-01 -0.66180801E-05 -0.81291560E-08 0.59433135E-11 -0.14141844E 05 0.99835104E 01 -0.12379277E 05 CCL3OH TRICHLOROMETHANOL 1 34.984273 35.31263 50.644705 0.13695 3 629.6 CM-1 3604,1311,1113,784(2),522,417,392,344, 333,247 BOZZELLI ET AL. JPC 105 (2001),4504. -65.960+/-0.76 KCAL CP @ 1200 K 0.23% CCl3OH Bozzelli T 12/01 G B 135.37644 1.15617652E+01 3.40353310E-03 -1.20404095E-06 1.92737569E-10 -1.14815680E-14 -3.71195773E+04 -2.87400802E+01 1.93683294E+00 4.74652448E-02 -8.26081967E-05 7.00496001E-08 -2.29009678E-11 -3.52771007E+04 1.68237134E+01 -3.31921713E+04 CHD2NO2 NITRO-METHANE D2 1 1 6.76188 9.55869 15.2841 0.125 KCAL/MOLE 443,577,643,896, 923,977,1060,1285,1285,1405,1554,2187,2313,3000 MCKEAN & WATT J. MOLEC. STRUCT. 61,(1976),164. /MOLE A. BURCAT TAE REPORT -13.795 KCAL CP @ 1300 K 0.58% *** WARNING *** NITRO-METHANE D2 T 04/98 G B 63.05268 8.08961148E+00 9.83765066E-03 -3.67240992E-06 6.08123340E-10 -3.70523025E-14 -1.05585014E+04 -1.58799705E+01 2.86575841E+00 9.70884039E-03 2.98575468E-05 -4.74818909E-08 1.98756686E-11 -8.40693607E+03 1.46207846E+01 -6.94164250E+03 CHD3 METHANE-D3 3 1 3.27 2993,2142,1003, 2263(2),1291(2),1036(2) BURCAT 85.29 KJ. CP @ 1300K 0.94% . HF298=- CHD3 T 05/79 G B 19.0612 0.40764599E+01 0.79434291E-02 -0.27834194E-05 0.42990389E-09 -0.24151396E-13 -0.12245391E+05 -0.13486305E+01 0.21469107E+01 0.74287578E-02 0.56749586E-05 -0.77548528E-08 0.21464679E-11 -0.11265895E+05 0.10451311E+02 -0.10257971E+05 CHF RADICAL 1 2 0.172 2.240 2.412 1189,1404,2733 ZACHARIAH,WESTMORELAND,BURGESS,TSANG&MELIUS JPC,100,(1996), 8737-8747 39.0 KCAL CP @ 6000 K 0.51% CHF RADICAL T 8/99 G B 32.01734 3.81407171E+00 2.91531169E-03 -1.06577623E-06 1.74013614E-10 -1.04973609E-14 1.82312890E+04 4.65785213E+00 4.41475567E+00 -5.51349381E-03 2.18470808E-05 -2.34089450E-08 8.48772577E-12 1.84034839E+04 3.21728174E+00 1.96254500E+04 CHF2 RADICAL 2 92.E 117 1165,1175,3000,600,1316,500 TSIV 1979 -254. KJ CP @ 6000 K 0.38% CHF2 RUS 79 G C 51.01575 0.58958702E+01 0.37705626E-02 -0.13837102E-05 0.22663348E-09 -0.13705690E-13 -0.32778360E+05 -0.42892918E+01 0.30342605E+01 0.75276516E-02 0.55750157E-05 -0.14409464E-07 0.67681867E-11 -0.31812224E+05 0.11424782E+02 -0.30549004E+05 CHF3 (FLUOROFORM) TRIFLUOROMETHANE (HFC-23) 3 14.403 7.898 507(2),700,1117,1152(2),1372(2),3036 ZACHARIAH, WESTMORELAND, BURGESS, TSANG & MELIUS JPC 100,(1996),8737-8747 TRC/81 -165.7 KCAL HF298=-695.28+/-1.96 KJ REF=ATCT A CP @ 1300 K 0.45% CHF3 FLUOROFORM T 9/99 G B 70.01385 7.24609031E+00 5.42386441E-03 -2.02314394E-06 3.34946402E-10 -2.04067524E-14 -8.63258026E+04 -1.28982398E+01 2.73539203E+00 8.72478957E-03 1.74821510E-05 -3.21504750E-08 1.41694928E-11 -8.46839564E+04 1.24879863E+01 -8.33830015E+04 CHI3 (IODOFORM) TRIIODOMETHANE 3 263.4337 132.8005 2974, 427,153,1065(2),573(2),111(2) KUDCHADKER & KUDCHADKER JPCRD 4,(1975),457 218.8 KJ 210.874 +/-4.2 KJ HF298(SOLID)=181.1+/-1 KJ REF=CARSON ET AL J. CHEM THERMO. 25,(1992),261 CP @ 6000 K 0.33% CHI3 IODOFORM g 8/99 G B 393.73205 9.68729360E+00 2.99956270E-03 -1.09071270E-06 1.77574920E-10 -1.06948694E-14 2.20877279E+04 -1.38894326E+01 4.17736834E+00 2.47739875E-02 -3.54747700E-05 2.54962645E-08 -7.20982666E-12 2.32819472E+04 1.29496063E+01 2.53621200E+04 HCN 1 1 1.4782216 2096,713.5(2),3311 X11=-7.0741 X12=-2.5265 X13=-10.4434 X22=-2.6533 X23=-19.0055 X33=-52.4901 Y111=-.1889 Y112=-.0012 Y113=-.7723 Y122=-.0747 Y123=.1240 Y133=-1.1010 Y222=.0285 Y223=-.0375 Y233=-.1230 GURVICH 91 ATCT A ( GURVICH 91 ) . 129.799+/-0.38 KJ 132+/-4 KJ CP @ 6000 K 0.30% HCN ATcT /A G A 27.02538 3.80231648E+00 3.14630087E-03 -1.06315727E-06 1.66185438E-10 -9.79891962E-15 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02 -1.33514567E-05 1.00920479E-08 -3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 HNC 1 1 1.512 3653,464(2),2024 M. JACOX 98 ATCT A 191.908+/-0.694 KJ HF0=194.+/-9. KJ REF=GURVICH 1991 CP @ 400 K 0.30% HNC ATcT /A G B 27.02538 4.22248262E+00 2.59458082E-03 -8.58480324E-07 1.30744940E-10 -7.50339813E-15 2.17156730E+04 -7.79706410E-02 2.30186822E+00 1.54157449E-02 -3.13261898E-05 3.08816218E-08 -1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 HNCO HYDROGEN ISOCYANATE ISOCYANIC ACID 1 1 30.638 0.369 .364 3538,2269,1327,777,656,577 JACOX WEBBOOK SHUURMAN ET AL JCP 120,(2004),11586 -27.63+/-1 KCAL HF298=-27.9 KCAL REF=EAST & ALLEN JCP 99,(1993), 4638; HF0=-27.89+/-3 KCAL REF=MELIUS RJ5 1987 CP @ 6000 0.33% HNCO Isocyanic Aci A 5/05 G B 43.02478 5.30045051E+00 4.02250821E-03 -1.40962280E-06 2.23855342E-10 -1.32499966E-14 -1.61995274E+04 -3.11770684E+00 2.24009031E+00 1.45600497E-02 -1.54352330E-05 8.55535028E-09 -1.79631611E-12 -1.54589951E+04 1.21663775E+01 -1.42642740E+04 HOCN CYANIC ACID TRANS 1 1 0.120574 7.71032 7.8309 3570,2286,1228,1081,509,460 JACOX WEBBOOK SHUURMAN ET AL JCP 120,(2004),11586 -3.05+/-1 KCAL HF0=-2.82+/-5 KCAL REF=MELIUS RJ6 87 CP @ 6000 K 0.33% HOCN Cyanic Acid A 5/05 G B 43.02478 5.28767714E+00 4.01746511E-03 -1.40407465E-06 2.22562614E-10 -1.31562375E-14 -3.77409807E+03 -2.64470976E+00 2.88943546E+00 1.16487242E-02 -1.08005006E-05 5.44138776E-09 -1.06857286E-12 -3.15296691E+03 9.51295652E+00 -1.85890558E+03 HCNO FULMINIC ACID (LINEAR) 1 1 7.127865 3309,2268,1174, 575(2),554(2) MELIUS C17B 1987 SHUURMAN ET AL JCP 120,(2004),11586 40.88+/-2 KCAL HF0=43.62+/-3 KCAL REF=MALIUS C17B 1987 CP @ 6000 K 0.33% HCNO Fulminic Acid A 5/05 G B 43.02478 5.91979744E+00 4.00114600E-03 -1.42063343E-06 2.27569621E-10 -1.35504870E-14 1.80385534E+04 -8.26935223E+00 6.07949401E-01 2.82182431E-02 -4.60451618E-05 3.82559486E-08 -1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 HONC 1 1 0.12848 7.3548 7.48159 3602,2229, 1409,995,304,250.2 MELIUS C27 1987 SHUURMAN ET AL JCP 120,(2004),11586 56.34+/-1 KCAL HF0=55.92+/-4.5 KCAL REF=MELIUS C27 1987 CP @ 6000 K 0.31% HONC A 5/05 G B 43.02478 5.40214604E+00 3.88924878E-03 -1.35173730E-06 2.13424929E-10 -1.25801686E-14 2.62745253E+04 -2.27016401E+00 4.32473877E+00 6.65109255E-03 -4.35816707E-06 2.13098554E-09 -6.08147518E-13 2.66128773E+04 3.42337782E+00 2.81633382E+04 CHN2 CYANAMIDE RADICAL HN*-CN 1 2 0.130787 7.4960529 7.626847 3308,1738,1101,1026,437,392 BAC/MP4 CALCULATIONS BY C. MELIUS PRIVATE COMMUNICATION. 76.433 KCAL CP @ 6000 K 0.33% CHN2 T 3/93 G B 41.03242 0.58470159E+01 0.36667998E-02 -0.13120636E-05 0.21135472E-09 -0.12636470E-13 0.36343577E+05 -0.49756817E+01 0.31861199E+01 0.10792062E-01 -0.74954818E-05 0.14780067E-08 0.43976323E-12 0.37095838E+05 0.88362660E+01 0.38462359E+05 CH(NO2)3 TRI-NITRO METHANE 1 50.830948 68.4055572 99.2098743 2 0.1 2749,1962,1572,1261,1232,1167,1135,1064,993,884,724,708,670,619,563,490, 449,421,368,347,335,210,170,157. A.BURCAT TAE REPORT CARPENTER ET. AL. J. CHEM. ENG. DATA 15, (1970),535 CP @ 1300 K 0.50% CH(NO2)3 T 04/98 G B 151.03556 1.96645029E+01 9.80273423E-03 -3.99278141E-06 6.90498702E-10 -4.31223139E-14 -9.12328532E+03 -6.52887368E+01 1.66436817E+00 6.81055678E-02 -7.81450689E-05 4.46832013E-08 -1.01862362E-11 -4.52669105E+03 2.56966436E+01 -1.61029333E+03 CHO 1 2 24.562 1.498 1.403 2435,1878,1087 MARENICH & BOGGS JPC 107 (2003),2343-2350 DIRECT SUMMATION USING CCSD(T) METHOD. CALC. FROM THEIR TABLES 41.9 KJ 42.3+/-2.0 KJ HF298=42.296+/-0.3 KJ REF=ATCT A CP @ 1500 K 0.63% CHO T 5/03 G A 29.01804 3.92001542E+00 2.52279324E-03 -6.71004164E-07 1.05615948E-10 -7.43798261E-15 3.65342928E+03 3.58077056E+00 4.23754610E+00 -3.32075257E-03 1.40030264E-05 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 CHO+ FORMYL ION 1.367073 3223,707(2),2088 JANAF 833. KJ CHO+ J 12/70 G C 29.0178 0.37411880E+01 0.33441517E-02 -0.12397121E-05 0.21189388E-09 -0.13704150E-13 0.98884078E+05 0.20654768E+01 0.24739736E+01 0.86715590E-02 -0.10031500E-04 0.67170527E-08 -0.17872674E-11 0.99146608E+05 0.81625751E+01 0.10019345E+06 COH HYDROXYMETHYLIDYNE 1 1 23.428 1.401 1.315 1108, 1375,3144 MARENICH AND BOGGS JPC 107 (2003) 2343. 217.8 KJ 218.1 KJ HF298=218.20+/-0.83KJ REF=ATCT A CP @ 900 K 0.46% @ 1500 K 0.32% COH C-OH IU 5/03 G A 29.01804 4.23892214E+00 1.96576170E-03 -3.82075171E-07 4.80137647E-11 -3.11176347E-15 2.47261645E+04 1.99698242E+00 4.36380907E+00 -5.35204137E-03 2.31954508E-05 -2.66109040E-08 1.02711962E-11 2.50108717E+04 2.98106307E+00 2.62312512E+04 COOH CARBOXYL RADICAL EQUIL 1 2 35. 3316,1797,1261, 1088,620,615 TSIV HF298-TRANS ATCT A -181.32+/-2.3 KJ HF298=-213.+/-13 KJ REF=GURVICH 91 CP @ 6000 K 0.39% COOH equilib ATcT /A G B 45.01744 5.39206152E+00 4.11221455E-03 -1.48194900E-06 2.39875460E-10 -1.43903104E-14 -2.38606717E+04 -2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 -1.07135205E-08 5.11587057E-12 -2.30281524E+04 1.12925886E+01 -2.18076591E+04 HCOO RADICAL CALCULATED FROM GROUP THEORY BENSON 1976 . -36.0 KCAL CP @ 1500 K 0.40% HCOO* Radical T 04/97 G E 45.01774 5.97791811E+00 3.24247847E-03 -1.46666291E-06 2.91808902E-10 -2.10704956E-14 -2.04910217E+04 -7.12854015E+00 -3.01936623E+01 2.54607495E-01 -6.43484728E-04 6.92943698E-07 -2.65871657E-10 -1.59887826E+04 1.47958586E+02 -1.81158000E+04 HCS RADICAL 2 3063. STATWT=2 0.657 0.671 30.500 2983,1096,816 AB-INITIO CALC BY CHING-LEN YU & S.H. BAUER PRIVATE COMMUNICATION 71.7 KCAL CP @ 6000 K 0.58% HCS T 05/97 G B 45.08494 3.61707294E+00 3.87413811E-03 -1.52693796E-06 2.56534366E-10 -1.56455118E-14 3.48552427E+04 6.60648943E+00 3.51963223E+00 2.08544960E-03 6.12130414E-06 -9.93060979E-09 4.40938577E-12 3.49593934E+04 7.53361036E+00 3.61380016E+04 CH2 METHYLENE RADICAL SINGLET 2 1 0 0.1391 0.2498 0.3960 73.8 8.59 7.2 2806,1353,2865. 3000,570,3000 RUSCIC ET AL JPCRD IUPAC TASK GROUP 2003. 428.3+/-1.6 KJ 428.8+/-1.6 KJ HF298=429.04+/-0.27 KJ REF=ATCT A CP @ 1300 K 0.40% CH2(1) SINGLET IU 6/03 G B 14.02658 3.13501686E+00 2.89593926E-03 -8.16668090E-07 1.13572697E-10 -6.36262835E-15 5.05040504E+04 4.06030621E+00 4.19331325E+00 -2.33105184E-03 8.15676451E-06 -6.62985981E-09 1.93233199E-12 5.03662246E+04 -7.46734310E-01 5.15727280E+04 CH2 METHYLENE RAD TRIPLET THIS IS FOR APPLICATIONS WHERE TRIPLET METHYLENE IS NOT EQUILIBRATED WITH SINGLE METHYLENE. ONLY HF0 IS IDENTICAL TO THE ONE GIVEN FOR THE EQUILIBRIUM SINGLET AND TRIPLET. HF298 IS O,OO5 KJ LOWER THAN GIVEN FOR THE EQUILIBRIUM HF1000=1.1 KJ LOWER AND HF3000 IS 6.8 KJ LOWER THAN THE EQUILIBRIUM 2 2 3 3500 73.811 8.450 7.184 3031,963, 3190 RUSCIC ET AL JPCRD 2003 IUPAC TASK GROUP 390.7 +/-1.6 KJ 391.2+/-1.6 HF298=391.46+/-0.27 REF=ATCT A CP @ 6000 K 0.27% CH2 TRIPLET RAD IU 3/03 G B 14.02658 3.14631886E+00 3.03671259E-03 -9.96474439E-07 1.50483580E-10 -8.57335515E-15 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 CH2 METHYLENE RADICAL EQUILIBRIUM SINGLET + TRIPLET 2 2 2 3 1 1 0 3147. 11497. 73.811 20.118 73.8 8.450 11.205 8 7.184 7.069 7.2 3031,963,3190. 3147,1353,2865 3000,570,3000 RUSCIC ET AL JPCRD 2005 IUPAC TASK GROUP 390.7+/-1.6 KJ 319.2+/-1.6 KJ HF298=391.46 +/-0.27 KJ REF=ATCT A CP @ 6000 K 0.52% CH2 EQUILBRIUM IU 3/03 G B 14.02658 3.11049513E+00 3.73779517E-03 -1.37371977E-06 2.23054839E-10 -1.33567178E-14 4.59715953E+04 4.62796405E+00 3.84261832E+00 -7.36676871E-06 6.16970693E-06 -6.96689962E-09 2.64620979E-12 4.58631528E+04 1.27584470E+00 4.70504920E+04 CH2BRCL HALON 1011 1 469.E-116 3001,1421,1232,743,608,236, 3065,1136,852 TSIV 1979 -45+/-15 KJ CP @ 6000 K .41% CH2BRCL HALON1011 RUS 79 G B 129.38358 0.65082153E+01 0.57744846E-02 -0.20744896E-05 0.33492192E-09 -0.20051184E-13 -0.79549405E+04 -0.49946731E+01 0.30310057E+01 0.10607707E-01 0.63407360E-05 -0.18341110E-07 0.88847421E-11 -0.68113680E+04 0.13983350E+02 -0.54122251E+04 CH2BR2 DIBROMOMETHANE 2 1 69.6197 72.2609 168.5,583.6,640,815,1109,1209,1430,3121,3208 MARTIN & BURCAT JPC 108 (2004),7752 26.329 KJ 4.937 KJ CP @ 6000 K 0.37% CH2Br2 W2 T 09/04 G B 173.83458 6.67087098E+00 5.51238897E-03 -1.95323046E-06 3.12443170E-10 -1.85854530E-14 -1.94784246E+03 -4.98511911E+00 3.07810878E+00 1.23681783E-02 8.40317756E-07 -1.25546148E-08 6.79189724E-12 -8.59489686E+02 1.41666382E+01 5.93795666E+02 CH2CL RADICAL 2 2 11.E-117 2950,3050,826.3,1391, 1250,396.6 TSIV 116.87 KJ CP @ 1300 K 0.52% CH2CL L 8/84 G B 49.47979 0.47707529E 01 0.43237582E-02 -0.14223033E-05 0.20599472E-09 -0.10714865E-13 0.12277027E 05 0.46459579E 00 0.33185844E 01 0.65915734E-02 0.10332604E-06 -0.43136268E-08 0.21676541E-11 0.12780980E 05 0.84271412E 01 0.14056558E 05 CH2CLF CLOROFLUOROMETHANE FC-31 TRC DATA EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -63.2 KCAL CH2CLF GC-31 P 12/75 G C 68.47820 0.59572783E 01 0.60879700E-02 -0.20813759E-05 0.31346215E-09 -0.17084878E-13 -0.34280781E 05 -0.48930445E 01 0.20975533E 01 0.12551896E-01 0.27147036E-06 -0.91319841E-08 0.44713573E-11 -0.32973617E 05 0.16155014E 02 -0.31803671E 05 CH2CL2 DICHLOROMETHANE 2 1 1865.4 2998,1467,712,280, 1153,3065,898,1268,758 GURVICH 1991 TRC 12/81 -22.8 KCAL HF298=-95.0+/-0.30 KJ REF=GURVICH 91; HF298=-95.446+/-0.74 KJ REF=ATCT A CP @ 6000 K 0.43% CH2CL2 tpis 91 G B 84.93198 6.29318149E+00 5.98773270E-03 -2.15635738E-06 3.48717095E-10 -2.09014331E-14 -1.39806830E+04 -5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 -2.46845519E-08 1.11752358E-11 -1.28332020E+04 1.20563837E+01 -1.14733400E+04 CH2DNO2 NITRO-METHANE D 1 6.60202 8.90396 14.75046 2 0.104 KCAL/MOLE 463,579,651,893,957,1099,1254,1304,1338,1480,1557,2221,2997,3082. MCKEE JACS 107,(1985),1900. A. BURCAT TAE REPORT -12.555 KCAL CP @ 1300 K 0.60% *** WARNING *** NITRO-METHANE D T 04/98 G B 62.04652 7.42983565E+00 1.02242244E-02 -3.76339564E-06 6.17531100E-10 -3.73902847E-14 -9.68557204E+03 -1.23529524E+01 3.23582229E+00 6.54117396E-03 3.47848512E-05 -5.08832580E-08 2.07922157E-11 -7.79017302E+03 1.29867207E+01 -6.31809439E+03 CH2D2 METHANE-D2 2 1 4.303 3.506 3.05 2974, 2202,1435,1033,1331,3013,1090,2234,1234 BURCAT 81.75 KJ CP @ 1300K 0.95% . HF298=- CH2D2 T 05/79 G B 18.0551 0.35087013E+01 0.81863180E-02 -0.27852266E-05 0.41648370E-09 -0.22470558E-13 -0.11595125E+05 0.18880228E+01 0.23866291E+01 0.57553649E-02 0.64751221E-05 -0.67107635E-08 0.13974620E-11 -0.10846535E+05 0.94605669E+01 -0.98322090E+04 CH2F RADICAL 2 2.8E-117 2900,3000,1163,1500,1350,500 TSIV 1979 -32. KJ CP @ 6000 K 0.47% CH2F RUS 79 G C 33.02528 0.40610825E+01 0.52432553E-02 -0.18726751E-05 0.30101543E-09 -0.17961659E-13 -0.54531615E+04 0.34407775E+01 0.39006976E+01 0.18878812E-03 0.14670620E-04 -0.17625373E-07 0.65799837E-11 -0.51179668E+04 0.56574728E+01 -0.38486934E+04 CH2F2 DIFLUOROMETHANE FC-32 2 1.650 7.720 8.832 529,1090,1116,1176,1262,1435,1508,2949,3012 ZACHARIAH, WESTMORELAND, BURGESS, TSANG& MELIUS JPC 100,(1996),8737-8747 TRC/81 -108.2 KCAL HF298=-452.3 KJ REF=GURVICH 1991; HF298=-452.59+/-1.0 KJ REF=ATCT A CP @ 6000 K 0.55% CH2F2 FC-32 T 9/99 G B 52.02339 5.06948195E+00 7.23193135E-03 -2.64021025E-06 4.30854708E-10 -2.59873096E-14 -5.67270077E+04 -2.34590394E+00 4.25023157E+00 -6.84861262E-03 4.85583334E-05 -5.83442752E-08 2.24503933E-11 -5.57351602E+04 5.76716418E+00 -5.44480432E+04 CH2N (H2C=N*) RADICAL 2 0(2) 35075(4) 1.140 1.31 9.48 3103,2820,1725,1337,954,913 CHING-LEN YU & S.H. BAUER PRIVATE COMMUNICATION . 57.4 KCAL CP @ 400 K 0.59% H2CN RADICAL T 05/97 G B 28.03362 3.80315523E+00 5.47197456E-03 -1.95314927E-06 3.13362513E-10 -1.86249463E-14 2.73218196E+04 3.31721893E+00 3.97799541E+00 -3.43275678E-03 2.59134226E-05 -3.04692133E-08 1.16272702E-11 2.76769528E+04 4.43029598E+00 2.88846366E+04 CH2N (H*C=NH) RADICAL TRANS 1 0(2) 30000(2) 1.150 1.26 12.75 3304,2873,1584,1194,977,913 CHING-LEN YU & S.H. BAUER PRIVATE COMMUNICATION 71.4 KCAL CP @ 400 K 0.54% HCNH trans T 05/97 G B 28.03362 4.04014620E+00 5.16591818E-03 -1.82276886E-06 2.90299166E-10 -1.71614663E-14 3.42988370E+04 2.58896150E+00 3.97114548E+00 -3.88875657E-03 2.92918929E-05 -3.57482385E-08 1.40303899E-11 3.47237453E+04 5.06390351E+00 3.59296699E+04 CH2N (H*C=NH) RADICAL CIS 1 0(2) 30000(2) 1.150 1.27 12.08 3295,2845,1567,1099,924,873 CHING-LEN YU & S.H. BAUER PRIVATE COMMUNICATION 400 K 0.55 76.4 KCAL CP @ HCNH cis T 05/97 G B 28.03362 4.21964804E+00 5.00385006E-03 -1.76392053E-06 2.80725924E-10 -1.65851919E-14 3.67706419E+04 1.67138658E+00 3.68324269E+00 -1.38553482E-03 2.40042191E-05 -3.11573905E-08 1.25791818E-11 3.72527355E+04 6.21248890E+00 3.84457533E+04 CH2NO H2N-C(*)=O RADICAL 2 2 0.6363 7.397796 8.0341 3539,3390,1839,1589,1207,1060,593,520,188.7 C. MELIUS DATABASE BAC/MP4 C37 -5.57 +/-2.37 KCAL CP @ 6000 K 0.37% H2NCO T 09/96 G B 44.03302 0.57886741E+01 0.60938325E-02 -0.21165797E-05 0.33404486E-09 -0.19684582E-13 -0.50210948E+04 -0.44063740E+01 0.35677914E+01 0.10193381E-01 -0.15289951E-05 -0.47571551E-08 0.26052647E-11 -0.42980380E+04 0.75824281E+01 -0.28029168E+04 ? CH2NO CH2=N-O* RADICAL 2 2 0.8304 6.6914 7.5218 3095,2977,1469,1301,1112,1035,835,712,360.8 C. MELIUS DATABASE BAC/MP4 C42 . 41.45+/-5 KCAL CP @ 6000 K 0.44 % CH2NO CH2=N-O* T 9/96 G C 44.03302 0.61088065E+01 0.61700384E-02 -0.22263482E-05 0.36051980E-09 -0.21629499E-13 0.18374401E+05 -0.74217824E+01 0.31022300E+01 0.63256777E-02 0.18394585E-04 -0.30856607E-07 0.13425502E-10 0.19544369E+05 0.99247330E+01 0.20858331E+05 CH2NO H2C*N=O RADICAL 2 2 2.596 3.041 5.0754 3040,2952,1505,1304,1188,1111,983,897,846 C. MELIUS DATABASE BAC/MP4 D93X . 53.52+/-2 KCAL CP @ 200 K 0.82% H2CNO H2C*N=O T 9/96 G C 44.03302 0.54028152E+01 0.69057001E-02 -0.25162977E-05 0.41014066E-09 -0.24718300E-13 0.24528690E+05 -0.44574262E+01 0.38781858E+01 -0.66530886E-02 0.53947610E-04 -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 *CH2NO2 NITRO METHYLENE RADICAL SYMNO=1 2 6.34509 6.7566103 13.1017 2 0.08 KCAL/MOLE (457,555),693,719,986,1095,1297,1419,1461,3055,3200 MCKEE, J. AM. CHEM. SOC. 107,(1985),1900 36.44 KCAL CP @ 6000 K 0.44% *CH2NO2 RADICAL T 04/98 G B 60.03242 7.67214886E+00 7.04674142E-03 -2.55301211E-06 4.14646979E-10 -2.49316782E-14 1.52307521E+04 -1.22510821E+01 2.46754293E+00 1.56130407E-02 4.71686464E-06 -2.05123642E-08 1.02705094E-11 1.69015807E+04 1.59016345E+01 1.83372153E+04 ?? *CH2ONO2 METHYL-NITRATE-RADICAL 2 6.5230882 16.246015 22.69382 (NO2)=5.96 (CH2)=0.345711 2 2 9.1 KCAL 2.3 KCAL 3142,3009,1727,1412, 1306,1165,1120,921,766,718,683,608,364. MELIUS DATABASE 1988 P73BJ 23.65 KCAL CP @ 1300 K 0.56% *CH2ONO2 RADICAL T 05/98 G B 76.03182 1.03913885E+01 7.66103917E-03 -3.02728077E-06 5.16124915E-10 -3.19767406E-14 7.78486241E+03 -2.54151556E+01 2.98654023E+00 2.47990510E-02 -1.17175684E-05 -5.36820166E-09 4.80947389E-12 1.00202588E+04 1.36939353E+01 1.19010741E+04 CH2N2 CYANAMIDE H2N-CN 1 1 0.2674823 8.1221516 8.319017 412,475,615,1035,1182,1611,2324,3380,3473 C. MELIUS, BAC/MP4 DATABASE N62Z CP @ 6000 K 0.38% CH2N2 CYANAMIDE T 3/93 G B 42.04036 0.54262217E+01 0.63845441E-02 -0.22119323E-05 0.34832646E-09 -0.20489145E-13 0.14263617E+05 -0.33915332E+01 0.24205497E+01 0.17026593E-01 -0.17728435E-04 0.11218736E-07 -0.30107729E-11 0.15000886E+05 0.11611217E+02 0.16343471E+05 CH2N2 CARBODIIMIDE HN=C=NH 2 1 0.2246383 7.89834 7.903817 0.05859 1601.8 CM-1 3416,3412,2102,1241,913,905,746,511 C.MELIUS BAC/MP4 DATABASE N62Y 35.613+/-3.56 KCAL CP @ 200 K 0.5% H2CN2 HN=C=NH T 3/93 G B 42.04036 0.64734743E+01 0.51023160E-02 -0.17738598E-05 0.28010178E-09 -0.16511234E-13 0.15445903E+05 -0.93929437E+01 0.16502481E+01 0.17225336E-01 -0.62645743E-05 -0.90652062E-08 0.65197171E-11 0.16733605E+05 0.15528105E+02 0.17921055E+05 CH2N2 DIAZOMETHANE H2C=N=N 2 1 0.2985 7.179138 7.47764 405,532,595,1115,1181,1419,2061,3024,3139 C. MELIUS BAC/MP4 DATABASE N62X 68.447+/-5.85 KCAL CP @ 6000 K 0.45% CH2N2 H2C=N=N T 3/93 G B 42.04036 0.56157835E+01 0.65328561E-02 -0.23376828E-05 0.37633930E-09 -0.22483577E-13 0.32222744E+05 -0.54835013E+01 0.25553699E+01 0.15039976E-01 -0.11279972E-04 0.45140426E-08 -0.66460339E-12 0.33104359E+05 0.10402408E+02 0.34443671E+05 CH2N2 CYCLO DIAZIRENE H2(CNN) 2 1 1.94049 3.39497 4.76825 879,980,1050,1054,1127,1478,1789,2964,3061 C. MELIUS BAC/MP4 DATABASE N62 76.516+/-4.54 KCAL CP @ 200 K 0.75% H2CN2 CY T 3/93 G B 42.04036 0.49500072E+01 0.73057703E-02 -0.26589670E-05 0.43302613E-09 -0.26081126E-13 0.36251846E+05 -0.28322509E+01 0.40367917E+01 -0.75951605E-02 0.53236385E-04 -0.65261005E-07 0.25586745E-10 0.37284686E+05 0.59240768E+01 0.38504126E+05 CH2(NO2)2 DI NITRO METHANE 1 13.497367 49.930024 50.708 (NO2)=5.96 2 0.08 2962,2875,1959,1951,1602,1555,1358,1275,1063,971,915,895,746,638,585,568, 430,412,194. A.BURCAT TAE REPORT KNOBEL ET.AL., BULL ACAD. SCI. USSR DIV. CHEM. SCI. (1971),425. -14.7 KCAL CP @ 1300 K 0.62% CH2(NO2)2 T 10/98 G B 106.03796 1.14912019E+01 1.18834901E-02 -4.59405883E-06 7.73301202E-10 -4.75226143E-14 -1.22791660E+04 -2.79393135E+01 2.13762234E+00 3.16667350E-02 -1.09883048E-05 -1.02396987E-08 6.93005788E-12 -9.32805967E+03 2.20134081E+01 -7.39728499E+03 CH2O FORMALDEHYDE 2 9.40546 1.295407 1.134216 2782.4,1746.1, 1500.1,1167.2,2843.2,1249.1 TSIV -108.7 KJ CH2O L 8/88 G B 30.02628 0.31694807E+01 0.61932742E-02 -0.22505981E-05 0.36598245E-09 -0.22015410E-13 -0.14478425E+05 0.60423533E+01 0.47937036E+01 -0.99081518E-02 0.37321459E-04 -0.37927902E-07 0.13177015E-10 -0.14308955E+05 0.60288702E+00 -0.13059098E+05 CH2O2 METHANOIC(FORMIC) ACID HCOOH MONOMER 1 1 1.0953 6.9125 8.0078 1 2011. 3123. 192. 3570,2943,1770,1387,1229,1105,625,1033 CHAO & ZWOLINSKI JPCRD 7.(1978),363 -90.48KCAL HF298=-378.941+/-0.31 KJ FOR EQ. MIX REF=ATCT A CP @ 6000 K 0.47% HCOOH FORMIC ACID L 8/88 G B 46.02568 0.46138316E+01 0.64496364E-02 -0.22908251E-05 0.36716047E-09 -0.21873675E-13 -0.47514850E+05 0.84788383E+00 0.38983616E+01 -0.35587795E-02 0.35520538E-04 -0.43849959E-07 0.17107769E-10 -0.46770609E+05 0.73495397E+01 -0.45531246E+05 CH2S 2 0(1) 14507 0.555 0.59 9.27 3025,2971,1456, 1059,991,990 JACOX CHING-LEN YU & S.H. BAUER PRIVATE COMMUNICATION . 28.3 KCAL CP @ 400 K 0.59% H2CS T 05/97 G B 46.09288 4.18881491E+00 5.12826276E-03 -1.86326118E-06 3.12838130E-10 -1.93704551E-14 1.20948373E+04 2.65102700E+00 3.98890561E+00 -4.48092826E-03 3.23152359E-05 -3.98563874E-08 1.57804583E-11 1.25888504E+04 5.99167863E+00 1.37931688E+04 CH3 METHYL-RAD 6 1 .5846 .2923 3004,606.4,3161(2), 1396(2) RUSCIC ET AL JPCRD 2003. 150.0+/-0.3 KJ 146.7 +/-0.3 KJ HF298=146.582+/-0.1 KJ REF=ATCT A CP @ 6000 K 0.44% METHYL RADICAL IU 0702 G B 15.03452 0.29781206E+01 0.57978520E-02 -0.19755800E-05 0.30729790E-09 -0.17917416E-13 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 CH3+ METHYLCARBONIUM ION POLYNOMIAL MADE FROM TABLE CALCULATED BY RUSCIC'S ACTIVE TABLES GENERATOR. B. RUSCIC ACTIVE TABLES VER 1.25 ARGONNE NAT. LABS. THERMAL ELECTRON CONVENTION. 1099.37 KJ 1101.792 +/-0.097 KJ CP @ 6000 K 0.50% CH3+ A 12/04 G A 15.03397 2.41723886E+00 6.40287629E-03 -2.21301978E-06 3.46738910E-10 -2.02364572E-14 1.31474291E+05 6.78764161E+00 4.73043702E+00 -8.66259820E-03 3.12269215E-05 -3.13568798E-08 1.09957173E-11 1.31269897E+05 -3.03197684E+00 1.32514363E+05 CH3BR METHYL-BROMIDE 3 1 0.5376 8.8669 606,962(2), 1324,1470(2),3071,3178(2) MARTIN & BURCAT JPC 108 (2004),7752 ATCT A -21.034 KJ -36.443+/-2 KJ -36.410+/-0.2 KJ HF298=-9.0 KCAL REF=STULL WESTRUM SINKE CP @ 6000 K 0.48% CH3Br T 09/04 G B 94.93852 4.14293955E+00 7.61096796E-03 -2.67015354E-06 4.24035809E-10 -2.50883825E-14 -6.20545949E+03 3.21432559E+00 3.61367184E+00 -8.86540422E-04 2.94669395E-05 -3.76504049E-08 1.49390354E-11 -5.61401651E+03 8.24978857E+00 -4.38301716E+03 CH3CL METHYL CHLORIDE 3 1 3039.28 2968,1356,731, 3039(2),1452(2),1017(2) GURVICH 91 -73.94 KJ -81.87+/-0.6 KJ HF298=-82.562+/-0.35 KJ REF=ATCT A; HF298=-81.966 KJ REF=TRC 12/81; HF298=-83.68 KJ REF=KROMKIN KHIMICHESKAYA FIZIKA 22,(2003),30 CP @ 6000 K 0.54% CH3CL tpis 91 G B 50.48722 3.97883949E+00 7.91729094E-03 -2.81713927E-06 4.51715634E-10 -2.69086155E-14 -1.16761879E+04 2.58272676E+00 3.96611858E+00 -5.05692958E-03 4.02006413E-05 -4.82781901E-08 1.86721580E-11 -1.10729538E+04 5.70446517E+00 -9.84664159E+03 CH3F METHYL FLUORIDE FC-41 3 5.834315 2965,1468(2),1459,1049,1182(2),3007(2) GURVICH 91 ATCT A -239.56+/-2.65 KJ HF298=-237.66 KJ REF=TRC/81 CP @ 6000 K 0.60% CH3F FC-41 ATcT /A G B 34.03292 3.31313831E+00 8.59220132E-03 -3.07900691E-06 4.96094438E-10 -2.96530154E-14 -3.04944219E+04 4.75449384E+00 5.03521799E+00 -1.46116013E-02 6.06434127E-05 -6.60574176E-08 2.42831624E-11 -3.00795919E+04 3.07681862E-01 -2.88110785E+04 CH3HG METHYLMERCURY 3 1 0.519687 10.8654273 10.865433 404,830(2),1205,1425(2),3075,3231(2) LEE & WRIGHT CHEM. PHYS. LETT 376 (2003), 418-423. INERTIA MOM 45+/-2 KCAL CP @ 6000 K 0.43% CH3Hg T 04/04 G C 215.62452 4.65149496E+00 7.06884557E-03 -2.45450648E-06 3.86970344E-10 -2.27759227E-14 2.07368599E+04 2.31971273E+00 3.28241059E+00 5.11441711E-03 1.41087840E-05 -2.24934858E-08 9.61790250E-12 2.13540400E+04 1.06664448E+01 2.26447500E+04 CH3I METHYL-IODIDE 3 0.53569 11.09756 2933,1252,533, 3060(2),1437(2)882(2) KUDCHADKER & KUDCHADKER JPCRD 4,(1975),457 NIST WEBBOOK 2000. 14.3+/-1.4 KJ HF298=14.382+/-0.35 KJ REF=ATCT A CP @ 6000 K 0.49% CH3I g 8/99 G B 141.93899 4.44377329E+00 7.45523940E-03 -2.63962017E-06 4.21796322E-10 -2.50645631E-14 -1.90140790E+02 2.47913765E+00 3.27037586E+00 3.04938761E-03 2.00286679E-05 -2.82751858E-08 1.15828787E-11 4.82743383E+02 1.03200626E+01 1.71988488E+03 CH3N METHANIMINE (CH2NH) 2 6.545 1.156 0.979 3263,3024,2914, 1638,1452,1344,1058,1127,1061 M.E. JACOX JPCRD 1988, 17, P.418 BAUER & WILCOX B3LYP/6-31G(D) CALCULATIONS, PRIVATE COMMUNICATION (MELIUS MP4/G2 1997 ) . 20.08 KCAL 20.35+/-1.03 KCAL CP @ 6000 K 0.57% CH3N (H2C=NH) A 12/04 G B 29.04156 3.44258358E+00 8.37600036E-03 -2.97819078E-06 4.77352867E-10 -2.84295062E-14 8.40771949E+03 3.95595397E+00 4.79302577E+00 -1.26841692E-02 5.69766521E-05 -6.34985251E-08 2.37023330E-11 8.85023146E+03 1.10277996E+00 1.01045906E+04 CH3N METHYL-N RADICAL TRIPLET GROUND STATE. 3 2 0.5229835 3.0573634 2989(2),2943,1490(2),1349,1040,903(2) MELIUS N62R NIST WEBBOOK 2002 (JACOX) G2 MELIUS 76.47 KCAL CP @ 400 K AND 6000 K 0.57% CH3N Methyl-N Rad T 09/02 G B 29.04122 3.87086792E+00 8.06656758E-03 -2.88308716E-06 4.63684143E-10 -2.76798427E-14 3.66640085E+04 2.20218960E+00 4.12712382E+00 -6.90772784E-03 4.47646681E-05 -5.27072008E-08 2.02134894E-11 3.72568026E+04 4.24579036E+00 3.84809784E+04 CH3NO NITROSOMETHYL OR METHYL-NITROSYL 1 1.317537 7.1010932 7.9046 0.3863 3 412.7CM-1 . 2970,2943,2874,1760,1437,1435,1389,1154,983,891,567 C.MELIUS BAC/MP4 DATABASE C47Y 18.882+/-1.74 KCAL CP @ 6000 K 0.58% CH3NO T 12/92 G B 45.04096 0.50677397E+01 0.93871079E-02 -0.33958317E-05 0.55076729E-09 -0.33095301E-13 0.71852464E+04 -0.10709779E+01 0.52463494E+01 -0.68175691E-02 0.46713959E-04 -0.53482743E-07 0.19916692E-10 0.79241319E+04 0.18687355E+01 0.95017371E+04 CH3NO FORMAMIDE O=CH-NH2 1 1.1101014 7.2322785 8.34238 0.21065 2 7998.3 CM-1 . 3547,3426,2870,1784,1597,1396,1231,1056,1036,602,552 C.MELIUS BAC/MP4 DATABASE C47X -46.669+/-2.5 KCAL CP @ 200 K 0.46% OCHNH2 T 12/92 G B 45.04096 0.50996641E+01 0.96197778E-02 -0.33675100E-05 0.52625772E-09 -0.30639100E-13 -0.25835964E+05 -0.22514334E+01 0.31136723E+01 0.29491209E-02 0.32396676E-04 -0.44756760E-07 0.18144841E-10 -0.24750380E+05 0.10806345E+02 -0.23484619E+05 CH3NO FORMALDEHYDE-OXIME CH2=N-OH 2 2.258 0.396 0.336 3650,3110,2973,1647,1410,1318,1166,893, 530,953,774,400 M.E. JACOX JPCRD 19 (1990) P.1485 HF298 NIST 1991. CP @ 6000 K .45% CH2NOH T 12/92 G B 45.04096 0.61695525E+01 0.84795279E-02 -0.29867632E-05 0.47595261E-09 -0.28239453E-13 0.88797203E+03 -0.86718905E+01 0.25862255E+01 0.10725212E-01 0.14452581E-04 -0.28351956E-07 0.12697967E-10 0.21970777E+04 0.11543250E+02 0.35225167E+04 CH3NO FORMIMIDIC-ACID HN-CH-OH 1 1.137793 7.1567938 829458 0.11946 0.126761 2 2 4189.8 CM-1 8897. CM-1 3614,3381,2988,1718,1394,1335,1175,1067,1049,819 C.MELIUS BAC/MP4 DATABASE C47 -35.477+/-2.6 KCAL CP @ 200 K 0.89% NCH3O T 12/92 G B 45.04096 0.47124724E+01 0.10365763E-01 -0.37841833E-05 0.60778864E-09 -0.36085700E-13 -0.20246735E+05 -0.47729078E+00 0.43010649E+01 -0.11793465E-01 0.73237860E-04 -0.88185655E-07 0.34305951E-10 -0.19099774E+05 0.70251243E+01 -0.17852618E+05 CH3NO CH2-NH=O 1 1.0784185 6.89888 7.977299 0.2474 2 13234. CM-1 3283,3130,3020,1663,1406,1382,1244,1030,1028,888, 715 C.MELIUS BAC/MP4 DATABASE D45 14.109+/-2.73 KCAL CP @ 200 K 0.84% H3CNO T 12/92 G B 45.04096 0.51586790E+01 0.95358020E-02 -0.33500983E-05 0.53311574E-09 -0.31736144E-13 0.45908024E+04 -0.32378122E+01 0.39607020E+01 -0.82834871E-02 0.64408406E-04 -0.79465373E-07 0.31225515E-10 0.58604280E+04 0.78294069E+01 0.70998839E+04 CH3NO2 NITRO-METHANE 1 6.45024 8.24944 14.181 2 0.0 KCAL/MOLE 598,639,666, 928,1083,1157,1380,1400,1440,1481,1561,2484,2767,2962. MCKEAN & WATT J. MOL STRUCT. 61(1976),164 HF(298) KNOBEL, MIRISHNICHENKO & LEBEDEV, BULL.ACAD SCI USSR DIV. CHEM SCI 1971,425 CP @ 1300 K 0.56% CH3NO2 T 01/00 G B 61.04036 6.73034758E+00 1.09601272E-02 -4.05357875E-06 6.67102246E-10 -4.04686823E-14 -1.29143475E+04 -1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 -5.87057133E-08 2.30684496E-11 -1.11385976E+04 1.06884657E+01 -9.71208165E+03 CH3NO2 METHYL-NITRITE CH3ONO 1 1 3.8980 10.8775 14.25354 (CH3)=0.50617 (NO)=1.8102 3 1 811. CM-1 412.7 CM-1 3004,2979,2905,1748, 1469,1462,1440,1194,1148,1094,903,788,355 MELIUS D30G 1987 RAY & GERSHON JPC 66,(1962),1750 WEBBOOK . -65.44+/-1 KJ HF300=-15.31 KCAL REF=MELIUS D30G CP @ 1300 K 0.54% CH3ONO A 5/05 G B 61.04006 6.93605239E+00 9.97319424E-03 -3.60642537E-06 5.83462161E-10 -3.50058729E-14 -1.08381899E+04 -6.98144573E+00 6.15261387E+00 -2.91937431E-03 4.14526828E-05 -4.93954776E-08 1.85608328E-11 -9.85260262E+03 8.04057190E-01 -7.87057806E+03 CH3ONO2 METHYL-NITRATE SYMNO=1 1 6.67244 17.20275 23.3497 2 3 9.1 KCAL/MOLE 2.32 KCAL/MOLE 3008,2940,2907,1672, 1468,1435,1434,1287,1176,1136,1017,854,759,657,578,340. BRAND & CAWTHON JACS 77,(1955),319. ROY & OGG J. PHYS. CHEM. 63(1959), 1522. -29.16 KCAL CP @ 1300 K 0.66% CH3ONO2 T 05/98 G B 77.03976 9.77845489E+00 1.10069541E-02 -4.25928645E-06 7.18198185E-10 -4.42041793E-14 -1.88804487E+04 -2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 -3.37074473E-08 1.44322204E-11 -1.66103232E+04 9.44208392E+00 -1.46737980E+04 CH3N2 CH3N=N* METHYL DIAZINE RADICAL 3 2 1.20736 7.14898 7.83945 2972,2971,2888,1507,1453,1449,1375,1096,1035,821,445,147.9 C. MELIUS DATABASE BACMP4 247.7+/-12. KJ CP @ 6000 K 0.58% CH3N2 CH3N=N* T 9/96 G B 43.04830 0.57393539E+01 0.92314020E-02 -0.33396566E-05 0.54160230E-09 -0.32522545E-13 0.27235968E+05 -0.53905119E+01 0.46506054E+01 -0.14932994E-02 0.37619849E-04 -0.46522472E-07 0.17885496E-10 0.28216313E+05 0.35837652E+01 0.29785394E+05 CH3N3 METHYLAZID CH3-N=NN 1 1 1.8392 15.8708 17.1758 0.50969 3 685 CM-1 3174,3098,3038,2265,1523,1521,1475,1349,1158,1120,926,665,573,247 BURCAT G3B3 CALC 309.93 KJ 297.29 KJ G2 HF298=71.0 KCAL REF=ROGERS & MCLAFERTY JCP 103(18),(1995),8302 CP @ 1300 K 0.54% CH3N3 MethylAzyd A 11/04 G B 57.05474 6.41280183E+00 1.07448898E-02 -3.85726225E-06 6.22339742E-10 -3.72381596E-14 3.29519708E+04 -6.94516757E+00 4.37960260E+00 7.61069318E-03 1.69547382E-05 -2.46175363E-08 9.55803332E-12 3.40058496E+04 5.84234573E+00 3.57555570E+04 CH3O METHOXI RADICAL SYMNO=3. 3 61.97 STATWT=1 5.2 0.93 2840,1417, 1047,2774(2),1465,1210,914,653 RUSCIC ET AL IUPAC GROUP JPCRD 2003 28.4 +/-2.1 KJ 21.0+/-2.1 KJ HF298=20.257+/-0.42 KJ REF=ATCT A CP @ 200 K 0.93% CH3O METHOXY RA IU 1/03 G A 31.03392 4.75779238E+00 7.44142474E-03 -2.69705176E-06 4.38090504E-10 -2.63537098E-14 3.78111940E+02 -1.96680028E+00 3.71180502E+00 -2.80463306E-03 3.76550971E-05 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 H3CO HYDROXYMETHYLENE RAD (CH2OH) 1 2 .4274 2.789 3.2164 3650,3169,3071,1459,1334,1176,1048,420,234 . RUSCIC ET AL JPCRD 2003 IUPAC GROUP -10.7+/-0.7 -17.0+/-0.7 KJ HF298=-17.179+/-0.37 KJ REF=ATCT A CP @ 200 & 6000 K 0.38% CH2OH RADICAL IU 2/03 G B 31.03392 5.09314370E+00 5.94761260E-03 -2.06497460E-06 3.23008173E-10 -1.88125902E-14 -4.03409640E+03 -1.84691493E+00 4.47834367E+00 -1.35070310E-03 2.78484980E-05 -3.64869060E-08 1.47907450E-11 -3.50072890E+03 3.30913500E+00 -2.04462770E+03 CH2OH+ HYDROXYMETHYLENE ION FROM ORIGINAL TABLES OF JOHNSON JPC 100,(1996), 19874 EXTRAPOLATED FROM 2000 K USING WILHOIT'S POLYNOMIALS. ATCT A 716. +/-0.3 KJ HF298=716.4+/-1.8 KJ REF= JOHNSON, IBID CP @ 6000 K 0.48% CH2OH+ ATcT /A G B 31.03337 3.15788623E+00 8.47226665E-03 -2.90024459E-06 4.52234730E-10 -2.64240920E-14 8.46086423E+04 6.46292180E+00 3.54817212E+00 -2.88791348E-03 2.98391223E-05 -3.33577513E-08 1.20140893E-11 8.50297180E+04 7.01728608E+00 8.61626241E+04 CH3OD METHANOL-D1. 1 0.788756 3.58065 3.811689 0.0993 3 130.46 CM-1. 2718,3000,2843,1473,1456,864,1230,1040,2960,1473,1160 SHIMANOUCHI + CHEM3D. BASED ON . . -194.494 KJ (CH3OH)=-190.114 KJ CP @ 6000 K 0.61% CH3OD T 06/02 G B 33.04832 3.76904744E+00 1.04379143E-02 -3.74701222E-06 6.04357037E-10 -3.61480018E-14 -2.66333524E+04 3.94139691E+00 5.23836494E+00 -1.25811165E-02 6.09285288E-05 -6.76337252E-08 2.50761065E-11 -2.61145985E+04 9.40935211E-01 -2.46954899E+04 CH3O2 METHYLPEROXIDE RAD (CH3OO) 1 2 1.6128 7.4232 8.4958 3038,3025,2937,1443,1433,1395,1173,1116,1088,885,471,131 JANOSCHECK IUPAC SHEETS JPC 102,(1998) 1770. 9.0+/-5.1 KJ CP @ 6000 K 0.53 % CH3OO PEROXYMETH T 04/02 G B 47.03362 5.92505819E+00 9.00194542E-03 -3.24254309E-06 5.24362718E-10 -3.14263003E-14 -1.53258958E+03 -4.93669747E+00 4.76597792E+00 -3.51077148E-03 4.54394152E-05 -5.66763729E-08 2.21591482E-11 -4.82401289E+02 4.76095141E+00 1.08244503E+03 CH3S RADICAL 3 2 26397 0.44958 2960,2706(2),1496(2), 1313,727,586(2) NIST WEBBOOK 2000 NICOVICH ET AL. J. CHEM. PHYS. 96,(1992),2518 MAX LST SQ ERROE CP 29.78 KCAL CH3S IU 3/03 G B 47.10052 4.62809340E+00 7.50242892E-03 -2.70631691E-06 4.37671177E-10 -2.61526827E-14 1.30328459E+04 4.15868210E-02 2.56437070E+00 1.15796385E-02 -4.50119584E-06 -5.02342418E-10 6.95252997E-13 1.37469790E+04 1.12504946E+01 1.49857923E+04 CH4 METHANE SAME AS THE ANHARMONIC BUT CALCULATED USING THE RRHO METHOD RATHER THAN THE NRRAO2. CP @ 6000. K 0.62% CH4 RRHO g 8/99 G B 16.04246 1.91178600E+00 9.60267960E-03 -3.38387841E-06 5.38797240E-10 -3.19306807E-14 -1.00992136E+04 8.48241861E+00 5.14825732E+00 -1.37002410E-02 4.93749414E-05 -4.91952339E-08 1.70097299E-11 -1.02453222E+04 -4.63322726E+00 -8.97226656E+03 CH4 METHANE 12 1 0.52410356 2916.7,1533.295(2), 3019.491(3),1310.756(3) , X11=-26 X12=-3 X13=-75 X14=-4 X22=-.4 X23=-9 X24=-20 X33=-17 X34=-17 X44=-11 TSIV 91 . 66.63 KJ -74.6+/-0.3 KJ CP @ 1300K 0.54% CH4 ANHARMONIC g 8/99 G B 16.04246 1.65326226E+00 1.00263099E-02 -3.31661238E-06 5.36483138E-10 -3.14696758E-14 -1.00095936E+04 9.90506283E+00 5.14911468E+00 -1.36622009E-02 4.91453921E-05 -4.84246767E-08 1.66603441E-11 -1.02465983E+04 -4.63848842E+00 -8.97226656E+03 CH4N CH3NH* METHYL AMINO RADICAL 3 2 0.6587 3.3113 3.4543 3257,2937,2871,2830,1468,1458,1406,1303,1016,966,965,252.6 C. MELIUS DATABASE BACMP4 187.6+/-4.77 KJ CP @ 6000 K 0.57 % CH4N CH3NH* T 9/96 G B 30.04950 0.43023153E+01 0.10277337E-01 -0.36593760E-05 0.58702457E-09 -0.34979453E-13 0.20473126E+05 0.13025403E+00 0.47462749E+01 -0.71705198E-02 0.50242579E-04 -0.58589231E-07 0.22243219E-10 0.21124201E+05 0.17162390E+01 0.22559203E+05 CH4N *CH2-NH2 METHENYAMINE AMINOMETHYL RADICAL 1 2 0.5825 3.0764 3.5317 0.15172 2 1980. CM-1 3609,3508,3255, 3150,1687,1497,1347,1226,958,794,687 JANOSCHEK & ROSSI INT. J. CHEM KINET 36, 2004, P. . 164.618 KJ 153.49 KJ CP @ 200 K 0.46% CH2NH2 A 10/04 G B 30.04920 5.25073259E+00 8.44869513E-03 -2.88246667E-06 4.49128757E-10 -2.62206805E-14 1.61865807E+04 -3.71361484E+00 2.77841738E+00 6.26037288E-03 2.29355197E-05 -3.62922633E-08 1.55578225E-11 1.72156009E+04 1.09949826E+01 1.84604986E+04 CH4N2O UREA (NH2)2C=O 2 936.8E-117 3548,3448,3440(2),1734, 1594(2),1394,1014,1000,790,618,600,578,542,410,233,228 DOROFEEVA & TOLMACH THERMOCHIM. ACTA 240, (1994),47-66. -235.5 KJ CP @ 6000 K 0.38 % (NH2)2C=O Urea T 10/99 G B 60.05564 8.96505812E+00 1.08623207E-02 -3.73612748E-06 5.85618314E-10 -3.43401569E-14 -3.19075377E+04 -2.11968192E+01 1.27019759E+00 3.79235458E-02 -4.13652154E-05 2.49128013E-08 -6.09879982E-12 -3.00691642E+04 1.71177671E+01 -2.83239782E+04 CH4N4O2 NITROGUANIDINE (PICRITE) (NH2)2C=N-NO2 DOROFEEVA & TOLMACH THERMOCHIM. ACTA 240, (1994),47-66. DATA ESTIMATED BY DOROFEEVA AND EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. 1.+/-20. KJ CP @ 1200 K 0.49% Nitroguanidine T 10/99 G D 104.06852 1.38288509E+01 1.52703007E-02 -5.55748705E-06 9.62860873E-10 -6.41418016E-14 -5.38226605E+03 -4.25512674E+01 5.74393403E-01 6.18916652E-02 -7.09491928E-05 4.52102784E-08 -1.22867606E-11 -2.25858616E+03 2.33882854E+01 1.20271670E+02 CH3OH LIQUID METHANOL DATA TAKEN FROM TRC 12/84 -57.101 KCAL HF298=-239.389+/-0.14 KJ REF=ATCT A CH3OH(L) P 12/84 C B 32.04186 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.21754995E+01 -4.19673868E-02 1.42400437E-04 -1.60999972E-07 2.14794684E-10 -3.15401115E+04 -4.68827360E+01 -2.87341046E+04 CH4O METHANOL (CH3OH) 1 1 .6578 3.4004 3.5306 3 373.21 3681,3000,2844,1477,1455, 1345,1060,1033,2960,1477,1165 CHEN WILHOIT & ZWOLINSKI JPCRD 6,(1977),105 -201. KJ HF298=-201.166+/-0.18 KJ REF=ATCT A CP @ 1300 K 0.82% CH3OH Methyl alc T 06/02 G B 32.04216 3.52726795E+00 1.03178783E-02 -3.62892944E-06 5.77448016E-10 -3.42182632E-14 -2.60028834E+04 5.16758693E+00 5.65851051E+00 -1.62983419E-02 6.91938156E-05 -7.58372926E-08 2.80427550E-11 -2.56119736E+04 -8.97330508E-01 -2.41746056E+04 CH4O2 PEROXYMETHANE (CH3OOH) 1 1 0.301985 (CH3)=0.4282 (CH3)=3 (OH)=1 1111.1 555.6 1120 CM-1 52.6 CM-1. 3604,2957,2955,2861,1509,1453,1450, 1348,1145,1115,1003,800,415 DOROFEEVA ET AL JPCRD 30,(2001),475 HF0 MATTHEWS ET AL JCP 122,(2005), -126.733 KJ HF298=-139.0+/-5 KJ HF0=-126.2 KJ REF=DOROFEEVA ET AL JPCRD 30,(2001),475 HF298=-33.4+/-1.2 KCAL REF=LAY ET. AL JPC 100 (1996),8240 CP @ 6000 K 0.37% CH4O2 A 7/05 G B 48.04126 7.76538058E+00 8.61499712E-03 -2.98006935E-06 4.68638071E-10 -2.75339255E-14 -1.82979984E+04 -1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 -2.52827275E-08 1.34368212E-11 -1.68894632E+04 1.13741987E+01 -1.52423685E+04 CH3SH METHANETHIOL 1 0.797364 6.4954022 6.76794 0.181954 2 454.7CM-1 2970(2),2892,2599,1460,1449,1358,1088,964,778,692 C. MELIUS BAC/MP4 DATABASE, S6B -5.38+/-1 KCAL CP @ 6000 K 0.55% CH4S T 4/93 G B 48.10876 0.46777426E+01 0.95699729E-02 -0.34209825E-05 0.55016476E-09 -0.32838372E-13 -0.48206134E+04 0.10108699E+01 0.42867053E+01 -0.12993254E-04 0.29820894E-04 -0.37118619E-07 0.14368072E-10 -0.41817048E+04 0.56301215E+01 -0.27073057E+04 CH5N METHYLAMINE (CH3NH2) 1 1 .81375 3.8663 3.7089 0.5288 6 1980. 3361,2961,2820,1623,1473,1430, 1130,1044,780,3427,2985,1485,1419,1195 DEWAR & RZEPA 5.5 KCAL STULL, WESTRUM & SINKE CP @ 1300K 0.83% .HF298=- CH5N T 09/81 G C 31.0574 0.44235811E+01 0.11449948E-01 -0.36999727E-05 0.52389848E-09 -0.26375054E-13 -0.49847539E+04 -0.41469345E+00 0.27267694E+01 0.10014653E-01 0.67409546E-05 -0.98750093E-08 0.30637376E-11 -0.40688989E+04 0.10215076E+02 -0.27676911E+04 CH5N2 METHYL HYDRAZINE RADICAL CH3N*NH2 6 2 1.779 7.9946 9.1582 3442,3308,2951,2880,2822,1647,1464,1455,1414,1316,1230,1073,1031, 932,755,453,385,143.9 C.MELIUS DATABASE N86A 51.43+/-1.3 KCAL CP @ 6000 K 0.54% CH5N2 CH3N*NH2 T 9/96 G B 45.06418 0.62727186E+01 0.13750206E-01 -0.48829875E-05 0.78213769E-09 -0.46564024E-13 0.22861878E+05 -0.96381311E+01 0.42113439E+01 0.34130124E-02 0.41788037E-04 -0.55495848E-07 0.21958966E-10 0.24203232E+05 0.48609693E+01 0.25880433E+05 CH5N3 GUANIDINE (NH2)2C=NH 4 1010.E-117 3450,3400(3),3260, 1670,1640,1611,1450,1300,1284,1000(2),800(2),600,550,400(2),230(2) DOROFEEVA & TOLMACH THERMOCHIM. ACTA 240, (1994),47-66. 15.+/-10. KJ CP @ 1200 K 0.49% CH5N3 GUANIDINE T 10/99 G B 59.07092 8.64673050E+00 1.38037583E-02 -4.78895966E-06 7.55059297E-10 -4.44582536E-14 -5.52365417E+03 -2.09594729E+01 2.30997765E+00 2.84093787E-02 -1.07395307E-05 -7.11224938E-09 5.50455394E-12 -3.64916310E+03 1.24181134E+01 -1.80407504E+03 CH6N2 METHYLHYDRAZINE CH3-NH-NH2 1 1 2.2902 8.6563 9.9766 (CH3)=0.48591 (NH2)=0.31424 3 2 1283 CM-1 1301 CM-1 3366,3358,3314,2967,2951,2850,2784,1597,1479,1465,1449,1282,1210,1118,1124, 1108,968,888,777,425 DURIG,HARRIS & WERTZ J. CHEM. PHYS 50, (1969), 1449 BURCAT G3B3 CALC 31.12 KCAL 26.15 KCAL HF298=22.6 KCAL REF=NIST 1991. CP @ 200 K 0.69% CH3-NH-NH2 A 10/04 G B 46.07182 6.63737309E+00 1.56702023E-02 -5.47121574E-06 8.65945432E-10 -5.11109616E-14 9.95613633E+03 -1.05806558E+01 3.36546357E+00 9.16487019E-03 4.07415430E-05 -6.18270852E-08 2.62064026E-11 1.14982139E+04 9.75314576E+00 1.31591158E+04 CH6SN METHYL STANUM TRIHYDRID CH3SNH3 (EXTERNAL)=3 1 1.82075 12.3944 0.3706 3 182 CM-1 2945.4(2),2870,1792.5, 1780(2),1438(2),1250,778(2),710(2),685,480.5,395(2) ALLENDORF & MELIUS JPC A 109,(2005),4939 . 136.091 KJ 118.407 +/-4.2 KJ CP @ 1300 K 0.59% CH3SnH3 A 6/05 G B 136.76834 8.60498921E+00 1.18186923E-02 -4.32757434E-06 7.07531801E-10 -4.27280043E-14 1.05182949E+04 -1.95089930E+01 1.58461850E+00 3.06017263E-02 -2.34105881E-05 9.64970928E-09 -1.66455492E-12 1.25969742E+04 1.71692137E+01 1.42410316E+04 CI4 TETRAIODOMETHANE 12 1 256.1162 178,90(2), 555(3),125(3) KUDCHADKER JPCRD 4 (1975),457 . 265.53 KJ 260.41 KJ CP @ 700 K 0.17% CI4 T 07/03 G B 519.62858 1.23995148E+01 6.31312113E-04 -2.51112588E-07 4.33028327E-11 -2.71172423E-15 2.74438944E+04 -2.41335716E+01 6.28824380E+00 3.15849627E-02 -6.20355760E-05 5.59794766E-08 -1.89968017E-11 2.84879357E+04 4.12330502E+00 3.13202053E+04 CN CYANID RADICAL 0 9240.041 25752. 1.89931 1.71547 1.985 2068.435 1813.474 2163.9 12.9765 12.8272 20.2 TSIV WEYE HUANG, BARTS & HALPERN J.PHYS.CHEM. 96, (1992), 425. 435.4 KJ 438.68+/-2 KJ HF298=438.807+/-0.52 REF=ATCT A CP @ 1300 K 0.51% CN Cyanogen IU 8/03 G B 26.01744 3.39912850E+00 7.46548662E-04 -1.41493852E-07 1.86747736E-11 -1.26032540E-15 5.16569715E+04 4.67148681E+00 3.61256069E+00 -9.53015737E-04 2.13757271E-06 -3.05001808E-10 -4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 NCO 1 1 2 2 95.589 22754.02 STATWT=2 31751.1 STATWT=4 0.390 0.39 0.402 0.356 1363,534(2),218 1267,534(2),1921 2338,681(2), 1289 2303,681(2),1047 JACOX JPCRD 27, (1998),115 ALLEN & SCHAEFER JCP,120,(2004).11586. 30.49+/-1 KCAL HF298=31.5 KCAL REF= EAST & ALLEN J.PHYS.CHEM. 99 (1993), 4638 CP @ CNO (NCO) A 5/05 G A 42.01684 5.08064474E+00 2.37443587E-03 -9.07098904E-07 1.52286713E-10 -9.31009234E-15 1.35781204E+04 -2.15734434E+00 2.77405177E+00 9.24523481E-03 -9.91773586E-06 6.68461303E-09 -2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 CNN 1 1 1 3 6 3 23850. 39950 0.414 0.425 0.425 1235,396(2),1419 1450,525(2),1807 JACOX & GURVICH 91 ATCT A 591.87+/-3.19 KJ REF=GURVICH 91 HF298=632.83+/-100. KJ CP @ 1300 K 0.35% CNN ATcT /A G B 40.02418 5.72167248E+00 1.80419618E-03 -7.05032324E-07 1.20228712E-10 -7.39252170E-15 6.91704579E+04 -5.69345952E+00 3.07913306E+00 8.94074202E-03 -7.89902287E-06 3.51606879E-09 -7.03248477E-13 6.99329325E+04 8.06302282E+00 7.11851931E+04 CN2 NCN 2 3 30383.74 STATWT=6 .397 0.396 1197,437(2),1466.5 1254,534(2),1466 JACOX JPCRD (1998) & GURVICH 91 ATCT A 465.89+/-1.78 KJ HF0=500.+/-25 KJ REF=GURVICH 1991 CP @ 1300 K 0.36% NCN ATCT /A G B 40.02418 5.68743460E+00 1.82663439E-03 -7.07551130E-07 1.19517763E-10 -7.31862017E-15 5.40184049E+04 -6.31950475E+00 2.79807986E+00 1.00008861E-02 -9.59242059E-06 4.75565678E-09 -1.04348512E-12 5.48304555E+04 8.62129570E+00 5.60333682E+04 C(NO2)4 TETRA-NITRO-METANE SYMNO=4 81.178919 109.0935512 119.96637 (NO2)=5.96 2 0.2 1985,1565,1213,1192(2),1146,1129,1015,791,701,687,672,646,640,594,562, 491,481,408,378,357,354,344,333,206,191,183,146,138. A.BURCAT TAE REPORT LEBEDEV ET. AL. RUSS. J. PHYS. CHEM. 49,(1975), 1133 ENG. TRANSL. . 19.69 KCAL CP @ 1300 K 0.45% C(NO2)4 T 10/98 G B 196.03316 2.63028700E+01 9.03437992E-03 -3.84962536E-06 6.80136488E-10 -4.29929370E-14 2.32054355E+02 -9.52181326E+01 1.50837189E+00 9.93550200E-02 -1.38531389E-04 9.75231469E-08 -2.77303820E-11 6.08687871E+03 2.77172777E+01 9.90833615E+03 CO CARBON-MONOXIDE CALCULATED FROM TSIV TABLE. TSIV 79 -110.53+/- 0.17 KJ HF298=-110.538+/-0.026 REF=ATCT A CP @ 1300 K 0.12% CO RUS 79 G A 28.01040 0.30484859E+01 0.13517281E-02 -0.48579405E-06 0.78853644E-10 -0.46980746E-14 -0.14266117E+05 0.60170977E+01 0.35795335E+01 -0.61035369E-03 0.10168143E-05 0.90700586E-09 -0.90442449E-12 -0.14344086E+05 0.35084093E+01 -0.13293628E+05 COS CARBON OXIDE SULFIDE 1 0.20287 CM-1 2064,859,524(2) X11=-4.0 X22=-0.4 X33=-7.0 X12=-6.8 X23=-11.5 X13=-4.5 JANAF -138.407+/-1.0 KJ COS J 3/61 G A 60.0764 0.52392000E 01 0.24100584E-02 -0.96064522E-06 0.17778347E-09 -0.12235704E-13 -0.18480455E 05 -0.30910517E 01 0.24625321E 01 0.11947992E-01 -0.13794370E-04 0.80707736E-08 -0.18327653E-11 -0.17803987E 05 0.10792556E 02 -0.16646069E-05 CO2 CARBON-DIOXIDE 2 30000 STATWT=3 33000 STATWT=6 36000 STATWT=3 45000 STATWT=2 0.39027 1333.5,667(2),2351 X11=-3.014 X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268 Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 GURVICH VOL 2 1991 P.27 -393.51 KJ HF298=-393.472+/-0.014 KJ REF=ATCT A CP @ 1400 K 0.4% CO2 L 7/88 G A 44.00980 0.46365111E+01 0.27414569E-02 -0.99589759E-06 0.16038666E-09 -0.91619857E-14 -0.49024904E+05 -0.19348955E+01 0.23568130E+01 0.89841299E-02 -0.71220632E-05 0.24573008E-08 -0.14288548E-12 -0.48371971E+05 0.99009035E+01 -0.47328105E+05 CP CARBON PHOSPHIDE CALCULATED FROM ORIGINAL TABLES OF GURVICH GURVICH 1991 520.141+/-10. KJ HF298=449.9+/-9 KJ REF=JANAF 1985 CP @ 6000 K 0.93% CP tpis 91 G A 42.98446 4.07734620E+00 -1.69581233E-04 5.46807741E-07 -1.50294846E-10 1.15819322E-14 6.12471476E+04 2.56975201E+00 3.70277049E+00 -2.93989206E-03 1.25276124E-05 -1.45997217E-08 5.62509067E-12 6.15029321E+04 5.35023631E+00 6.25607288E+04 CS CARBON SULFIDE 1 1 6 3 6 3 2 2 1 27661.0 31339.4 35675. 38681.9 38895.7 39300. 39345. 56504. 0.820046 0.7851 0.6489 1285.08 1135.1 828.4 795.6 752.8 1077.3 665 720 462.4 6.44 7.73 4.85 4.91 4.95 10.66 7.46 GURVICH 91 H0 PRINSLOW JCP 94,(1991),3563 278.55 KJ HF298=280.3+/-25 KJ REF=JANAF76 CP @ 2200 K 0.18% CS g 11/01 G A 44.07670 3.76959667E+00 7.30980640E-04 -2.42920716E-07 2.88070971E-11 -5.21956199E-17 3.22498707E+04 3.42022942E+00 3.73124786E+00 -3.09803648E-03 1.24828276E-05 -1.41633372E-08 5.33370965E-12 3.24420956E+04 4.54855088E+00 3.35016830E+04 CS2 CARBON DISULFIDE 2 1 24000. STATWT=3 26187. STATWT=3 26500 STATWT=3 28000. STATWT=3 30200. STATWT=2 0.1090917 CM-1 664.465,395.982(2),1535.353 X11=-0.957 X22=0.940 X33=-6.54 X12=-2.261 X23=-6.45 X13=-7.685 GURVICH 91 116.7+/-1. KJ HF298=116.9 KJ REF=TRC 6/2001 CP @ 1200 K 0.25% CS2 g 6/95 G A 76.14270 5.94905043E+00 1.69288150E-03 -6.74333823E-07 1.16460519E-10 -6.37363519E-15 1.20171256E+04 -6.17036834E+00 2.17230835E+00 1.81263444E-02 -3.08080090E-05 2.65150564E-08 -8.92801520E-12 1.28063739E+04 1.19826948E+01 1.40357038E+04 C2 CALCULATED FROM GURVICH 91 TABLES ATCT A 816.288 KJ 824.35+/-1.61 KJ HF298=830.457+/-10 KJ REF=GURVICH 91 CP @ 700 K ***2.57%*** @ 1000 K ***1.06%*** C2 ATCT /A G A 24.02140 4.12492246E+00 1.08348338E-04 1.57252585E-07 -4.24046828E-11 3.25059373E-15 9.81882961E+04 7.97432262E-01 -1.96261001E+00 5.76822247E-02 -1.58039636E-04 1.72462711E-07 -6.57913199E-11 9.82538219E+04 2.33201223E+01 9.91459509E+04 C2BR BROMOACETYNYL RADICAL 1 2 0.687 191.413 192.100 1699,609,238.6 MARTIN & BURCAT JPC 108 (2004),7752 626.39 KJ 149.06 KCAL CP @ 1300 K 0.28% C2BR T 04/04 G B 103.92540 5.63149447E+00 1.35149684E-03 -5.17926114E-07 8.72035662E-11 -5.37264882E-15 7.31493364E+04 2.73049339E+00 3.72784585E+00 8.95599534E-03 -1.43282460E-05 1.26601774E-08 -4.46887642E-12 7.36036331E+04 1.21059784E+01 7.50094762E+04 C2BR2 DIBROMOACETYLENE 2 151.8586 2264,845,333(2),292,142.4(2) MARTIN & BURCAT JPC 108 (2004),7752 . 80.14 KCAL CP @ 1200 K 0.25% C2BR2 T 04/04 G B 183.83000 8.39108965E+00 1.99841963E-03 -7.46939907E-07 1.23760780E-10 -7.54233761E-15 3.76118385E+04 -1.32670171E+01 4.11906993E+00 2.42469785E-02 -4.74614882E-05 4.45811398E-08 -1.57269122E-11 3.83606241E+04 6.46248110E+00 4.03277836E+04 C2BR2F4 1,2 DIBROMO TETRAFLUORO ETHANE, HALON 2402 2 39.179 155.14416 163.61 26.4159 3 5141.4 CM-1 ( M.KARNI GAUSSIAN 89 CALC 5/93 + BURCAT KOLOSOV & PAPINA RUSS. CHEM. REV 52, (1983), P.754. -189.0+/- 1.0 KCAL CP @ 1300 K 0.34% C2BR2F4 T 8/95 G C 259.82361 0.16927925E+02 0.52040023E-02 -0.21650634E-05 0.37666686E-09 -0.23550019E-13 -0.10111059E+06 -0.69271880E+02 0.43050634E+01 0.50253865E-01 -0.66832698E-04 0.44622030E-07 -0.12028279E-10 -0.98117172E+05 -0.65395609E+01 -0.95107950E+05 ##!!## C2BR3 TRIBROMOVINYL RADICAL 1 2 60.3526 142.4985 202.85297 1671,742,787,470,405,243,158.4,152.2,79.6 MARTIN & BURCAT JPC 108 (2004),7752 92.11 KCAL CP @ 1200 K 0.25% C2Br3 T 11/03 G B 263.73400 1.10410172E+01 1.97324973E-03 -7.65383213E-07 1.29884873E-10 -8.04561971E-15 4.26969165E+04 -1.96376081E+01 4.22906724E+00 3.26663033E-02 -5.79628181E-05 5.02432370E-08 -1.68050665E-11 4.40592174E+04 1.28181434E+01 4.63512871E+04 C2BR4 TERABROMOETHYLENE 4 131.96466 152.0377 284.0036 1573,885,773,643,489,272,248,214,189.4,144.3,116.3,56.2 MARTIN & BURCAT JPC 108 (2004),7752 . 45.43 KCAL CP @ 1200 K 0.23% C2BR4 T 11/03 G B 343.63800 1.37363260E+01 2.30038169E-03 -8.96871866E-07 1.52690680E-10 -9.47880890E-15 1.82943948E+04 -3.32035520E+01 5.56028685E+00 3.66494584E-02 -6.05261466E-05 4.93947860E-08 -1.57953370E-11 2.00189683E+04 6.27251873E+00 2.28611331E+04 ##!!## C2BR5 PENTABROMOETHANE RADICAL 3 2 198.2898 225.4931 290.7000 60.339 3 2000 CM-1 1081,855,677,607,517,367, 254,203,199,156,142,137.4,107.7,81.3 MARTIN & BURCAT JPC 108 (2004),7752 . 67.7 KCAL CP @ 1200 K 0.16% C2BR5 T 11/03 G B 423.54200 1.76288893E+01 6.60830066E-04 -3.20496475E-07 6.11899398E-11 -4.07154671E-15 2.83290269E+04 -4.82304769E+01 7.27020629E+00 4.31652804E-02 -7.08697245E-05 5.53591923E-08 -1.68986132E-11 3.05063018E+04 1.88590203E+00 3.40677683E+04 C2BR6 HEXABROMOETHANE 6 264.1493 306.1776 306.1776 67.241 3 20.89 KCAL 912,747(2),639(2),555,254.5,223,200(2),163.6(2), 134.3,132.5(2),100(2) MARTIN & BURCAT JPC 108 (2004), 7752 . 39.55 KCAL CP @ 1200 K 0.14% C2BR6 T 11/03 G B 503.44600 1.94778939E+01 2.36200538E-03 -9.24677034E-07 1.49363153E-10 -8.77275567E-15 1.36096514E+04 -5.73648381E+01 7.93869722E+00 5.44456034E-02 -9.44881560E-05 7.78030724E-08 -2.46434044E-11 1.58083744E+04 -2.68266179E+00 1.99025559E+04 C2CL RADICAL 2 13.5 800,359(2),2050 TSIV 1979 494.09 KJ CP @ 1300 K 0.32 % C2CL RUS 79 G B 59.47470 0.56234123E+01 0.18105201E-02 -0.68417616E-06 0.11416613E-09 -0.69911780E-14 0.57535699E+05 -0.37681711E+01 0.25669685E+01 0.16082406E-01 -0.28879777E-04 0.26238319E-07 -0.91509851E-11 0.58152495E+05 0.10748857E+02 0.59425029E+05 C2CL2 DICHLOROACETYLENE 2 0.046368 CM-1 2200,410,925,380(2), 165(2) JANAF MANION JPCRD 31 (2002),123. OLD (1976) L POLYNOMIAL ADJUSTED FOR NEW HF298. 226.6+/-14 KJ F298=209.6=/-42 KJ C2CL2 TT 8/03 G C 94.9274 0.81728547E 01 0.23659892E-02 -0.96552505E-06 0.17736148E-09 -0.12135203E-13 0.24554808E 05 -0.14916744E 02 0.50229482E 01 0.14082667E-01 -0.18095669E-04 0.11610348E-07 -0.28817478E-11 0.25272100E 05 0.59684170E 00 0.27253560E+05 C2CL2F2 1,2-DICHLORODIFLUOROETHYLENE-TRANS E 2 1 19.7543 56.2005 75.9547 1785,1252,1209,870,641,538,422(2),365,290,177,135 BURCAT G3B3 CALC -339.297 KJ -341.486 KJ HF298=-324.1 KJ REF=GURVICH 1991; HF298=-334.9 KJ REF=G3 CALC NOVAK, JOC 65,(2000),5057 CP @ 1200 K 0.36% C2Cl2F2 1,2-trans A 4/05 G B 132.92361 1.22451924E+01 3.78046914E-03 -1.46578504E-06 2.48660756E-10 -1.53990929E-14 -4.54146822E+04 -3.27309402E+01 2.62914166E+00 4.10399887E-02 -6.21784729E-05 4.85226879E-08 -1.52202072E-11 -4.32183738E+04 1.45010690E+01 -4.10710346E+04 C2CL2F2 1,2-DICHLORODIFLUOROETHYLENE-CIS Z 2 1 27.4349 45.4569 72.8918 1774,1234,1183,954,561,527,431,413,346,330,168,147 BURCAT G3B3 CALC -337.369 KJ -339.548 KJ HF298=-325.2 KJ REF=GURVICH 1991; HF298=-334.9 KJ REF=G3 CALC NOVAK, JOC 65,(2000),5057 CP @ 1200 K 0.37% C2Cl2F2 1,2-cis A 4/05 G B 132.92361 1.22715086E+01 3.75606497E-03 -1.45678851E-06 2.47184023E-10 -1.53096826E-14 -4.51855503E+04 -3.28645807E+01 2.63832423E+00 4.13848978E-02 -6.34470202E-05 5.01025619E-08 -1.58761044E-11 -4.29950573E+04 1.43921216E+01 -4.08380453E+04 C2CL2F4 DICHLOROTETRAFLUOROETHANE FC-114 2 -900.4 KJ CP @ 1200 K 0.29% C2CL2F4 P 6/89 G C 170.92101 0.18371829E+02 0.35022641E-02 -0.14461714E-05 0.25677130E-09 -0.16390256E-13 -0.11490699E+06 -0.64188919E+02 0.15529390E+01 0.61192651E-01 -0.77774410E-04 0.46109224E-07 -0.10412101E-10 -0.11087452E+06 0.19780366E+02 -0.10829261E+06 C2CL3 TRICHLOROVINYL RADICAL 2 9.9E-113 625,950,850,1600, 300,200(2),400,450 TSIV 1979 190.28 KJ CP @ 1200 K 0.3% C2CL3 RUS 79 G C 130.38010 0.10595050E+02 0.24399967E-02 -0.95037713E-06 0.16169666E-09 -0.10033459E-13 0.19234142E+05 -0.22503828E+02 0.26913275E+01 0.34419583E-01 -0.54507749E-04 0.43131421E-07 -0.13498250E-10 0.20955741E+05 0.15941066E+02 0.22885293E+05 C2CL3F3 TRICHLOROTRIFLUOROETHANE CCL2F-CCLF2 FC-113 1 -705.8 KJ HF298= -726.8+/-4.3 KJ REF=KOLESOV & PAPINA RUSS CHEM REV. 52,(1983), 425. CP @ 1300 K 0.36% CCl2F-CCLF2 P 6/89 G C 187.37531 0.18530350E+02 0.34300395E-02 -0.14462044E-05 0.25941090E-09 -0.16648746E-13 -0.91474377E+05 -0.62171585E+02 0.24748737E+01 0.60785666E-01 -0.83261974E-04 0.55593237E-07 -0.14834855E-10 -0.87694606E+05 0.17547918E+02 -0.84887744E+05 C2CL3F3 111-TRICHLORO 222-TRIFLUORO ETHANE CF3-CCL3 (FC-113A) 9 -740.5 KJ C2CL3F3 FC-113A P 6/89 G C 187.37531 0.18413343E+02 0.35473766E-02 -0.15023623E-05 0.27024166E-09 -0.17375093E-13 -0.95640066E+05 -0.63672664E+02 0.29342707E+01 0.56805544E-01 -0.73255691E-04 0.45121198E-07 -0.10894098E-10 -0.91909696E+05 0.13640335E+02 -0.89073199E+05 C2CL4 TETRACHLOROETHYLENE DATA TAKEN FROM TRC/12/82 EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. MANION JPCRD 32 (2002),123. OLD (1987) L POLYNOMIAL WITH HF298 ADJUSTED -24.2+/-4.0 KJ HF298=-12.13 KJ REF=TRC C2CL4 TT 8/03 G C 165.83400 0.12935937E 02 0.34309200E-02 -0.15067194E-05 0.29346993E-09 -0.21070896E-13 -0.73449128E 04 -0.34693855E 02 0.41434792E 01 0.37422372E-01 -0.54369793E-04 0.39112863E-07 -0.11176384E-10 -0.54009520E 04 0.83314072E 01 -0.29105744E 04 C2CL5 PENTACHLOROETHYL RADICAL 2 8.3E-112 24.6 3 1150 1/CM 550,800,850,725,775 1000,250,300,400,175,300,165,225,250 TSIV 79 39.0 KJ CP @ 1200 K 0.20% C2CL5 RUS 79 G C 201.28550 0.17153955E+02 0.13960259E-02 -0.64226587E-06 0.11840383E-09 -0.76901280E-14 -0.10091822E+04 -0.51540891E+02 0.29430292E+01 0.63377422E-01 -0.10845541E-03 0.87020632E-07 -0.26867241E-10 0.17951146E+04 0.16297364E+02 0.46905951E+04 C2CL6 HEXACHLOROETHANE 2 1 99.0743 121.1808 25.1120 3 5796. CM-1 975,431,170,675, 372,778(2),271(2),114(2),859(2),340(2),223(2) BURCAT G3B3 CALC SHIMANOUCHI BURCAT G3B3 CALC -159.695 KJ -161.11 KJ HF298=-33.2 KCAL REF=CHAO, RODGERS, WILHOIT & ZWOLINSKI JPCRD 3,(1974),141; HF298=-148.2+/-5.7 KJ REF=MANION JPCRD 31 (2002),123. CP @ 6000 K 0.19% C2Cl6 A 4/05 G B 236.73760 1.88630387E+01 3.24136618E-03 -1.36977241E-06 2.36702848E-10 -1.46489708E-14 -2.57902776E+04 -6.06433678E+01 3.83016650E+00 6.99619400E-02 -1.19578126E-04 9.72583947E-08 -3.05156890E-11 -2.28701227E+04 1.08683334E+01 -1.94972404E+04 C2D2 ACETYLENE-D2 2 1 3.2838 2701,1762,2439,505(2), 537(2) ,,,,,,,,,,,,,,, X11=15.43 X12=12.1 X13=58.78 X14=10.87 X15=6.92 X22=6.31 X23=.91 X24= 8.34 X25=.56 X34=5.54 X35=3.13 X44=-3.66 X45=7.7 X55=1.24 X33=14.3 SHIMANOUCHI . DERIVED FROM HF0 OF C2H2 IN JANAF 1971. 53.22 KCAL CP @ 1300K 0.55% C2D2 T 8/80 G A 28.0502 0.57631445E+01 0.39823391E-02 -0.14399011E-05 0.21952536E-09 -0.12146185E-13 0.24641469E+05 -0.92791763E+01 0.37629929E+01 0.83192550E-02 -0.22101658E-05 -0.40820787E-08 0.27229842E-11 0.25258297E+05 0.13356880E+01 2.6723643 E+04 C2D2O KETENE-D2 2 .5974 9.1958 9.7932 2267,2120,1228, 927,2383,855,371,542,432 B.MOORE &PIMENTEL . DERIVED FROM BENSON'S VALUE FOR C2H2O 9.54 KCAL CP @ 1300 K 0.65 % C2D2O T 10/82 G B 44.0496 0.68584700E+01 0.55908523E-02 -0.19912059E-05 0.31183456E-09 -0.17762101E-13 0.21307729E+04 -0.11521992E+02 0.34471798E+01 0.11882458E-01 -0.17057137E-05 -0.64614767E-08 0.35897769E-11 0.32729224E+04 0.69639057E+01 0.48011892E+04 C2D4 ETHYLENE-D4 4 1 1.1487 3.793 4.942 2247, 1515,981,728,2289,1009,720,780,2345,586,2200,1078 BURCAT . . 30.27 KJ CP @ 1300K 0.86% C2D4 T 12/79 G B 32.0784 0.67207203E 01 0.84912479E-02 -0.30327419E-05 0.47564219E-09 -0.27109157E-13 0.62753809E 03 -0.14424983E 02 0.13294621E 01 0.17719518E-01 -0.13082199E-05 -0.10431190E-07 0.53182406E-11 0.24874675E 04 0.15025264E 02 0.36406234E+04 C2OD4 ETHANAL-D4 (ACETALDEHIDE-D4) 1 1 2.4015 9.7752 11.109 .64048 1161. 2265,2130,2060,1737,1045,938, 1028,1151,747,436,2225,1028,573,670 CHAO,WILHOIT & HALL 43.16 KCAL. CP @ 1300 K 0.85 %. HF298=- C2OD4 T 8/81 G B 48.0778 0.85226345E+01 0.92743672E-02 -0.33571869E-05 0.53372684E-09 -0.30898383E-13 -0.25431613E+05 -0.19829504E+02 0.24537258E+01 0.18615011E-01 0.81830109E-06 -0.12927025E-07 0.59826883E-11 -0.23262375E+05 0.13648181E+02 -0.21718827E+05 C2D6 ETHANE-D6 6 1 2.0942 6.0986 .5235 2083,1155,843,2087,1077,2226(2),1041(2),970(2),2235(2),1081(2),594(2) BURCAT 110.68 KJ. CP @ 1300 K 0.92 % . HF298=- C2D6 T 05/80 G B 36.1066 0.87366476E+01 0.11772312E-01 -0.42297552E-05 0.66704353E-09 -0.38247847E-13 -0.17392641E 05 -0.25919988E 02 0.81539208E 00 0.24633620E-01 0.28606987E-07 -0.16559884E-07 0.79903445E-11 -0.14620465E 05 0.17542796E 02 -0.13311668E+05 C2D6N2 AZOMETHANE-D6 (CD3NNCD3) 2 1 3.147 24.215 25.133 0.765 2234,2127,1569,1122,1044,1034,761, 523,2225,1027,803,2239,1049,896,261,2240,1115,1112,1051,921,900,304,(191,166 PAMIDIMUKKALA,ROGERS &SKINNER . . 28.5 KCAL CP @ 1300K 0.9 % C2D6N2 L 8/84 G B 64.12001 0.13025591E 02 0.13045497E-01 -0.47310468E-05 0.75233886E-09 -0.43511835E-13 0.86393672E 04 -0.43220398E 02 0.23340378E 01 0.30852020E-01 0.74860048E-06 -0.23019155E-07 0.11133473E-10 0.12308605E 05 0.15217487E 02 0.14341845E 05 C2D6O DIMETHYL-ETHER-D6 2 3.2656 11.2126 12.3437 9.271 2500. 2248(2),2054(2),1059(4),1057(2),1033,827, 362,2202,1162,872,2184,931,950 KANAZAWA AND NUKADA 45.9 KCAL DERIVED FROM HFO OF C2H6O BY STULL,WESTRUM & SINKE @ 1300 K 0.86 %. HF0=- C2D6O T 12/82 G B 52.10601 0.10630716E+02 0.12416139E-01 -0.44895924E-05 0.71285688E-09 -0.41213699E-13 -0.29983387E+05 -0.32492361E+02 0.16130285E+01 0.27251996E-01 0.22420198E-06 -0.19127672E-07 0.92674445E-11 -0.26856473E+05 0.16893214E+02 -0.25195712E+05 C2F RADICAL 2 7.8 1100,400(2),2175 TSIV 91 353.847 KJ CP @ 1300 K 0.37% C2F tpis 91 G C 43.01980 5.26094396E+00 2.14579712E-03 -8.07509859E-07 1.34379596E-10 -8.21353206E-15 4.07468230E+04 -3.14254580E+00 2.70218031E+00 1.27931571E-02 -2.04432188E-05 1.78526199E-08 -6.17934124E-12 4.13318085E+04 9.33996365E+00 4.25578275E+04 C2F2 DIFLUOROACETYLENE 2 23.7 2400,770,1375,370(2),250(2) GURVICH 91 . -147.+/-20 KJ CP @ 1300 K 0.35% C2F2 tpis 91 G C 62.01821 7.52427784E+00 2.82972830E-03 -1.06007796E-06 1.75914064E-10 -1.07321882E-14 -1.99676214E+04 -1.41326234E+01 2.91334535E+00 2.41841544E-02 -4.29053931E-05 3.87359940E-08 -1.34689906E-11 -1.90338319E+04 7.79800602E+00 -1.73991838E+04 C2F3 TRIFLUOROVINYL RADICAL 2 5.2E-114 925,1350,1250,1800, 500(2),250,550,300 GURVICH 91 -228.181+/-20 KJ HF298=-244 KJ REF=ORLOV ZARIPOV LEBEDEV RUSS CHEM BUL 47,(1998),621. CP @ 1300 K 0.42% C2F3 tpis 91 G 81.01661 9.28002368E+00 3.72628116E-03 -1.44027826E-06 2.43838247E-10 -1.50793717E-14 -3.08448687E+04 -1.92329718E+01 2.41464240E+00 2.68291562E-02 -3.39283388E-05 2.31906358E-08 -6.71131007E-12 -2.90990246E+04 1.53576825E+01 -2.74437210E+04 C2F4 TETRAFLUOROETHYLENE FC-1114 4 16300. 1872,1340,1337, 778,551,218,394,406,1186,190,508,558 ATCT A -675.34+/-2.0 KJ HF298=-659.5+/-2.5 KJ REF=GURVICH 91; HF298=-658.6+/-2.9 REF=JANAF 69 & TRC 94 CP @ 1300 K 0.43% C2F4 FC-1114 ATcT /A G B 100.01501 1.14178412E+01 4.59161071E-03 -1.77520928E-06 3.00598731E-10 -1.85921260E-14 -8.54207001E+04 -3.16445526E+01 1.99308667E+00 3.84734406E-02 -5.32322754E-05 3.92122720E-08 -1.19302747E-11 -8.31300869E+04 1.53134111E+01 -8.12242694E+04 C2F5 PENTAFLOROETHYL RADICAL 1 2 21.788 33.994 41.428 5.128 3 881. 1/CM 1398,1273,1227,1184,1117,820,703,604(2),514, 419,366,227,211 CHEN RAUK & TSCHUIKOW-ROUX J. CHEM. PHYS. 95 (1991), 2774 -213.0 KCAL HF298=-212.66+/-1.3 KCAL REF=CHEN ET AL JPCRD 4,(1975), 441 CP @ 1300 K 0.36% C2F5 T 01/92 G B 119.01402 0.14093289E+02 0.44836847E-02 -0.17454011E-05 0.29629851E-09 -0.18397296E-13 -0.11234658E+06 -0.42296047E+02 0.19562988E+01 0.44980179E-01 -0.54414843E-04 0.31961057E-07 -0.73732181E-11 -0.10934658E+06 0.18665321E+02 -0.10718515E+06 C2F6 HEXAFLUOROETHANE (FC-116) 6 1 29.9923 45.8147 7.4980 1595. CM-1 1251(2),1250(2),1228,1117, 807,714,619(2),520(2),372(2),348,220(2) BURCAT G3B3 CALC SHIMANOUCHI ATCT A -1347.38+/-4.1 KJ HF298=-1351.52 KJ REF=BURCAT G3B3 CALC HF298=-1343.9=/- 5.0 KJ REF=JANAF CP @ 1300 K 0.38% C2F6 FC-116 ATcT /A G B 138.01182 1.70284831E+01 4.64174937E-03 -1.92155485E-06 3.37538839E-10 -2.13452416E-14 -1.68391922E+05 -5.98112608E+01 1.56503771E+00 5.10909623E-02 -5.07167534E-05 1.88993955E-08 -7.73770882E-13 -1.64377996E+05 1.89556430E+01 -1.62051642E+05 C2F6O2 CF3-OO-CF3 18 LEVY & KENNEDY JACS 94 (1972) 3302 360.2+/-3. KCAL CP @ 1000K 0.30% CF3-O-O-CF3 T 10/97 G F 170.01122 1.87994539E+01 8.78358323E-03 -3.68712829E-06 6.99609239E-10 -4.92829440E-14 -1.88252514E+05 -5.97973365E+01 9.11006951E+00 2.71182010E-02 -1.23579087E-06 -2.30183402E-08 1.25085439E-11 -1.85129629E+05 -7.65920017E+00 -1.81258643E+05 C2H ETHYNYL RADICAL 1 2 4000 STATWT=4 1.457 1.457 3328,372(2),1841 3460,560(2),1850 KIEFER, SIDHU, KERN, XIE,CHEN, HARDING 1992 NIST WEBBOOK 1999. 568.522+/-4 KJ HF298=568.056+/-0.3 KJ REF=ATCT A; HF298=567.4+/-1.5 KJ REF=SZALAY TAJTI & STANTON MOL PHYS 103, (2005),XXX CP @ 400 K 0.34 % C2H ETHYNYL RAD T 07/00 G B 25.02994 3.66459586E+00 3.82189487E-03 -1.36509398E-06 2.13253692E-10 -1.23098939E-14 6.72238503E+04 3.91355399E+00 2.90180321E+00 1.32859725E-02 -2.80508233E-05 2.89300812E-08 -1.07446930E-11 6.71171170E+04 6.17234595E+00 6.83770805E+04 C2HBR BROMOACETYLENE 1 21.0049 3325,2085,618(3),295(2) MARTIN BURCAT JPC 108 (2004),7752 289.07 KJ 67.50 KCAL CP @ 1300 K 0.27% BROMOACETYLENE T 02/04 G B 104.93334 6.55399311E+00 3.37962726E-03 -1.18362410E-06 1.87797808E-10 -1.11059116E-14 3.17495713E+04 -8.20269727E+00 1.10795098E+00 3.21065018E-02 -6.02244383E-05 5.45400888E-08 -1.86034151E-11 3.26428366E+04 1.67414085E+01 3.39671249E+04 ##!!## C2HBR2 DIBROMOVINYL RADICAL 1 2 1.3539 141.3108 142.6657 3156,1647,1167,714,692,684,222.7,168.3,151.5 IR(NIST) + B97-1/AUG-VTZ CALC MARTIN BURCAT JPC 108 (2004),7752 79.73 KCAL CP @ 6000 K 0.29% DIBROMOVINYL Rad T 02/04 G B 184.83734 8.72858939E+00 3.86564166E-03 -1.40557002E-06 2.28856470E-10 -1.37851228E-14 3.70537064E+04 -1.22420089E+01 3.90735018E+00 2.01719356E-02 -2.29185829E-05 1.32196024E-08 -2.97657283E-12 3.82376740E+04 1.19225925E+01 4.01214648E+04 C2HBR3 TRIBROMOETHYLENE 1 53.9874 141.5181 195.5043 3102,1536,1218,835,770,704, NIST WEBBOOK 2000 IR + B97-1/AUG-VTZ[] MARTIN BURCAT JPC 108 (2004), 7752 34.46 KCAL CP @ 1300 K 0.29% C2HBR3 T 02/04 G B 264.74134 1.13478698E+01 4.29311143E-03 -1.58086118E-06 2.59583491E-10 -1.57282684E-14 1.33625344E+04 -2.35492301E+01 3.77338993E+00 3.25157387E-02 -4.40715090E-05 3.06046323E-08 -8.51827665E-12 1.51034973E+04 1.38067404E+01 1.73408463E+04 C2HBR4 1,1,2,2-TETRABROMOETHYL RADICAL 1 2 130.46699 197.2737 230.0634 1 4571.CM-1 3159,1242,1147,1119,831, 631,531,502,338,235,180,129.5,106.9,77.6 MARTIN BURCAT JPC A 108 (2004),7752 65.64 KCAL 52.30+/-2 KCAL CP @ 6000 K 0.34% C2HBR4 1,1,2,1 A 04/05 G B 344.64534 1.43466439E+01 4.59266344E-03 -1.90433791E-06 3.30906808E-10 -2.06740879E-14 2.13543342E+04 -3.30720905E+01 5.74443922E+00 3.53866220E-02 -4.56980575E-05 2.94359085E-08 -7.52371010E-12 2.33818229E+04 9.62682719E+00 2.63182316E+04 ##!!## C2HBR4 1,1,1,2-TETRABROMOETHYL RADICAL CBR3CHBR 1 2 120.5543 194.2015 209.6538 3 4571.CM-1 95.3,139,142, 183,230,233,396,433,566,659,770,115,1244,3214 MARTIN & BURCAT JPC 108 A (2004),7752 65.64 KCAL 58.23+/-2 KCAL CP @ 6000 K 0.31% C2HBR4 1,1,1,2 A 04/05 G B 344.64534 1.49021916E+01 4.09313174E-03 -1.71942492E-06 3.00191012E-10 -1.87917454E-14 2.42836440E+04 -3.68514122E+01 5.49338769E+00 4.43775106E-02 -7.21638780E-05 5.81949089E-08 -1.83446315E-11 2.62232314E+04 8.36337126E+00 2.93023064E+04 C2HBR5 PENTABROMOETHANE 1 1 194.3132 194.3132 290.9547 3 4570.2 CM-1 3191,1243,1158,1011,720, 709,621,590,476,241,200,196,160,146.2,142,110.4,105.1 MARTIN BURCAT JPC 108 (2004),7752 27.03 KCAL HF298=9.9 KCAL BENSON EST CP @ 1300 K 0.30% C2HBR5 T 02/04 G B 424.54934 1.66081581E+01 5.06290581E-03 -2.03596140E-06 3.48536490E-10 -2.15900552E-14 7.94235843E+03 -4.44034839E+01 6.69308019E+00 4.34129740E-02 -6.15643594E-05 4.36743888E-08 -1.22540346E-11 1.01402274E+04 4.11773919E+00 1.36019465E+04 C2HCL CHLOROACETYLENE 1 0.188645 CM-1 3340,2110,756,604(2),326(2) JANAF MANION JPCRD 31,(2002),123. OLD (1982) L POLYNOMIAL ADJUSTED FOR NEW HF298 226.4+/-10 KJ HF298=213.8+/-42 KJ C2HCL TT 8/03 G B 60.48264 0.65309289E+01 0.34106362E-02 -0.11975370E-05 0.19036853E-09 -0.11274117E-13 0.24999035E+05 -0.94114463E+01 0.11110549E+01 0.31070093E-01 -0.56793918E-04 0.50648615E-07 -0.17112722E-10 0.25927035E+05 0.15622398E+02 0.27229506E+05 C2HCLF 1,1-CHLOROFLUOROVINYL RADICAL *CH=CFCL 1 2 7.3539 16.4588 23.8128 3347,1716,1101,822,608.5,578,519,403,359 G3B3 CALC 24.348+/-4.KCAL HF298=20.8+/-10 KCAL REF=NIST-94 ; THERGAS EST=7.51 KCAL (WRONG) PM3=28.02 KCAL AM1=29.74 KCAL CP @ 1300 K 0.31% C2HCLF 1,1-CLF A 12/04 G B 79.48044 8.50937039E+00 4.01863606E-03 -1.45196186E-06 2.35520678E-10 -1.41529004E-14 9.20079581E+03 -1.56313584E+01 7.65226273E-01 3.63165689E-02 -5.63440044E-05 4.42113186E-08 -1.36516970E-11 1.08268804E+04 2.17621692E+01 1.22523194E+04 C2HCLF2 1,1-CHCL=CF2 CLORO-DIFLUORO-ETHYLENE FC-1122 1 1.2873E 113 1745,3130,1333,1199,845,970,433,579,201,751,572,243 TSIV 79 -334. KJ CP @ 1300 K 0.39% C2HCLF2-1,1 RUS 79 G B 98.47945 0.99982378E+01 0.56213876E-02 -0.20890705E-05 0.34507576E-09 -0.20992736E-13 -0.43955643E+05 -0.23448017E+02 0.20480403E+01 0.29590895E-01 -0.28065357E-04 0.11297923E-07 -0.10168634E-11 -0.41870475E+05 0.17086656E+02 -0.40170738E+05 C2HCLF2 CIS-CHF=CFCL E-CLORO-DIFLUORO-ETHYLENE FC-1131 1 850 1.2873E 113 1716,3137,1326,1159,854,1112,361,480,224,776,523,255 TSIV 79 -323.569 KJ CP @ 1300 K 0.33% C2HCLF2 cis RUS 79 G B 98.47945 0.10773817E+02 0.48843919E-02 -0.18135371E-05 0.29944899E-09 -0.18214330E-13 -0.42909705E+05 -0.27423997E+02 0.18766172E+01 0.32753447E-01 -0.32851961E-04 0.13358593E-07 -0.10107904E-11 -0.40667163E+05 0.17580933E+02 -0.38916184E+05 C2HCLF2 TRANS-CFCL=CHF Z-CHLORO-1,2-DIFLUORO-ETHYLENE 1 900 1.2873E 113 1708,3120,1290,1196,696,1150,397,578,200,776,467,310 TSIV 79 -323.103 KJ CP @ 1300 K 0.33% C2HCLF2 trans RUS 79 G B 98.47945 0.10848435E+02 0.48316495E-02 -0.17979829E-05 0.29732063E-09 -0.18103369E-13 -0.42888036E+05 -0.27962648E+02 0.15000194E+01 0.34865481E-01 -0.37049162E-04 0.17161874E-07 -0.23168944E-11 -0.40562524E+05 0.19158855E+02 -0.38860137E+05 C2HCLF4 1-CHLORO-1,1,2,2-TETRA-FLUORO-ETHANE (HCFC-124A) TRC 1989 DATA TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -903.3 KJ CP @ 1400 K 0.32% CF2H-CCLF2 FC-124A P 89 G C 136.47625 0.14476092E+02 0.77521899E-02 -0.34676003E-05 0.68691373E-09 -0.49890490E-13 -0.11413815E+06 -0.44436670E+02 0.25660695E+01 0.40636569E-01 -0.30205490E-04 0.15001542E-08 0.49004025E-11 -0.11095106E+06 0.16810762E+02 -0.10864140E+06 C2HCLF4 2-CHLORO-1,1,1,2-TETRAFLUORO-ETHANE (HCFC-124) TRC 1989 DATA TO 1500K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -924.7 KJ CP @ 1400 K 0.32% CF3-CCLFH HCFC124 P 89 G C 136.47625 0.14310765E+02 0.77386392E-02 -0.33659964E-05 0.65591076E-09 -0.47163678E-13 -0.11665629E+06 -0.43664043E+02 0.25109331E+01 0.39611296E-01 -0.26968606E-04 -0.22740439E-08 0.64125753E-11 -0.11348471E+06 0.17136671E+02 -0.11121521E+06 C2HCL2F DICLOROFLUOROETHYLENE (FC-1121) EQUILIBRIUM MIXTURE OF 1,1- CIS & TRANS AS EXCITED STATES. TRANS IS 1,CIS IS 2 AND 1,1 IS 3. 1 84 1000. 33400. 36700. 39000. 3115,1650,1274,1097,853,815,447,766,532,326,193(2) 3106,1650,1239,1149,907,771,669,486,472,390,243,168 3112,1661,1295,1152,974,798,668,465,446,284,262,206 GURVICH 91 . -168.648 KJ CP @ 1300 K 0.32% C2HCL2F tpis 91 G B 114.93314 1.09691500E+01 4.73571534E-03 -1.76548202E-06 2.92239127E-10 -1.78047046E-14 -2.43192990E+04 -2.66541318E+01 2.45417198E+00 3.09044162E-02 -2.99536924E-05 1.12271273E-08 -4.18205355E-13 -2.21462432E+04 1.65457942E+01 -2.02835765E+04 C2HCL2F3 2,2-DICHLORO-1,1,1-TRIFLUORO-ETHANE (HCFC-123) TRC 1989 DATA TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -743.9 KJ CP @ 1400 K 0.3% CF3-CCL2H HCFC123 P 89 G C 152.93055 0.15372216E+02 0.65536841E-02 -0.28223775E-05 0.54480973E-09 -0.38845129E-13 -0.95263745E+05 -0.49194203E+02 0.24843775E+01 0.41924396E-01 -0.29376222E-04 -0.37135096E-08 0.82904456E-11 -0.91811259E+05 0.17075157E+02 -0.89470095E+05 C2HCL2F3 1,2-DICHLORO-1,1,2-TRIFLUORO-ETHANE (HCFC-123A) TRC (1989) DATA TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -710.0 KJ CP @ 1300 K 0.28% CF2CL-CFCLH P 89 G C 152.93055 0.15214490E+02 0.68034260E-02 -0.29677784E-05 0.57947261E-09 -0.41715986E-13 -0.91047599E+05 -0.46292045E+02 0.22308101E+01 0.46950596E-01 -0.46338534E-04 0.17532444E-07 -0.78742071E-12 -0.87769687E+05 0.19469685E+02 -0.85392885E+05 C2HCL2F3 1,1-DICHLORO-1,2,2-TRIFLUORO-ETHANE TRC (1989) DATA TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -702.1 KJ CP @ 800 K 0.29% CFCL2-CF2H P 89 G C 152.93055 0.15065748E+02 0.70864071E-02 -0.30919691E-05 0.60150084E-09 -0.43128759E-13 -0.90106886E+05 -0.46351547E+02 0.28807063E+01 0.42935581E-01 -0.38052765E-04 0.94294010E-08 0.24256356E-11 -0.86893560E+05 0.15891141E+02 -0.84442739E+05 C2HCL3 TRICHLOROETHYLENE 1 928.E-115 3096,1590,1250,933, 859,633,381,274,172,783,452,211 TSIV 1979 17.5+/-3.0 KJ MANION JPCRD 31 (2002),123 OLD (1989) L POLYNOMIAL ADJUSTED FOR NEW HF298. -14.0 KJ HF298=-19.1 KJ CP @ 1300 K 0.33% HF298=- C2HCL3 TT 8/03 G B 131.38804 0.10888462E+02 0.47583118E-02 -0.17617541E-05 0.29031942E-09 -0.17633485E-13 -0.60360276E+04 -0.25439709E+02 0.25996860E+01 0.34238007E-01 -0.43577745E-04 0.28199249E-07 -0.73014917E-11 -0.40688962E+04 0.15763417E+02 -0.21047542E+04 C2HCL4 TETRACHLOROETHYL RADICAL (CHCL2CCL2*) 1 2 49.7712 78.35509 92.2811 14.7906 1 2580 CM-1 1023,2984,812,778,706,618,1265,1210,382,326,314,279,231,168 BURCAT G3B3 SKINNER & RABINOVICH BULL SOC CHIM BELG 82,(1973),305 BURCAT G3B3 21.82 KJ HF298=45. KJ REF=THERM PROGRAM CP @ 1300 K 0.36% C2HCL4 CHCl2=CCl2 A 04/05 G B 166.84014 1.45236396E+01 4.29972946E-03 -1.77166296E-06 3.07646634E-10 -1.92515584E-14 -2.57510890E+03 -4.04511621E+01 3.15151526E+00 4.41094266E-02 -5.75511181E-05 3.73697567E-08 -9.73947933E-12 1.63836575E+02 1.62607402E+01 2.62477813E+03 C2HCL5 PENTACHLOROETHANE 1 1 73.7496 88.8265 115.0446 19.787 3 3788 CM-1 3005,1257,1212,1020,946,911,824,775,726, 586, WEBBOOK 2000 IR+BURCAT [] G3B3 CALC. HF298=-155.9 KJ REF=J. MANION JPCRD 31,(2002),123; HF298=-145. KJ REF= KIRKBRIDE J. APPL. CHEM. 6, (1956),11-21. CP @ 6000 K 0.42% C2HCl5 A 04/05 G B 202.29284 1.61889108E+01 6.02755857E-03 -2.52297714E-06 4.42668370E-10 -2.78828019E-14 -2.51861039E+04 -5.01366047E+01 3.85594982E+00 4.56073672E-02 -4.99565523E-05 2.45552722E-08 -3.95375908E-12 -2.20748312E+04 1.21373851E+01 -1.92927785E+04 C2HF FLUOROACETYLENE 1 8.645 3357,2239,1061,583(2),367(2) GURVICH 91 41+/-25 KJ 41.69 HF298=125.5+/-63 KJ REF=JANAF CP @ 1300 K 0.30 % C2HF tpis 91 G B 44.02774 6.20949775E+00 3.69584855E-03 -1.29973578E-06 2.06830940E-10 -1.22578311E-14 2.85749388E+03 -8.93525071E+00 1.30649331E+00 2.77924488E-02 -4.86268691E-05 4.25956865E-08 -1.42675759E-11 3.74175901E+03 1.39346815E+01 5.01440301E+03 C2HF2 CHF=CF*(E) DIFLUOROETHYL RADICAL 1 2 1.031 20.795 21.826 3052,1568,1260,1163,1049,685,518,298,296 ZACHARIAH, WESTMORELAND, BURGES, TSANG & MELIUS J. PHYS. CHEM. 100, (1996), 8737. . -42.5+/-17.9 KJ CP @ 1300 K 0.40% C2HF2 CHF=CF(E) T 6/02 G B 63.02615 7.87499232E+00 4.77134517E-03 -1.76600789E-06 2.90903847E-10 -1.76623863E-14 -8.08846630E+03 -1.36036843E+01 3.08690083E+00 1.60213261E-02 -7.49407266E-06 -3.65234768E-09 3.19176449E-12 -6.67208283E+03 1.15973919E+01 -5.11154596E+03 C2HF3 CHF=CF2 TRIFLUOROETHYLENE 1 5043. 3150,1788,1362,1264, 1171,929,623,485,232,750,555,305 ATCT A -498.78+/-8.24 KJ HF298=-490.78 KJ REF=TRC 12/83; HF298=-491+/-9 KJ REF=GURVICH 91; HF298=-485.6+/-14. KJ REF=ZACHARIAH, WESTMORELAND, BURGES, TSANG & MELIUS J. PHYS. CHEM. 100, (1996),8737. CP @ 1300 K 0.43% C2HF3 CHF=CF2 ATcT /A G B 82.02455 9.56303811E+00 6.03922396E-03 -2.24656246E-06 3.71316848E-10 -2.25981353E-14 -6.27202069E+04 -2.23573620E+01 2.00354119E+00 2.74140646E-02 -2.30032301E-05 7.09389407E-09 1.96148641E-13 -6.06536347E+04 1.65697402E+01 -5.90269300E+04 C2HF5 PENTAFLUOROETHANE (HFC-125) 1 23.1057 34.8656 42.1831 6.2020 3 1460. CM-1 3008,1393,1309,1218, 1111,867,725,577,523,361,246,1359,1198,1145,508,413,216 BURCAT G3B3 CALC CHEN ET AL JPCRD 4, (1975),441 BURCAT G3B3 CALC -1120.0 KJ HF298=-264. KCAL REF=CHEN ET AL JPCRD 4 (1975),441 CP @ 1300 0.42% C2HF5 A 4/05 G B 120.02136 1.45281312E+01 6.80984691E-03 -2.67132939E-06 4.54433791E-10 -2.81433657E-14 -1.40296859E+05 -4.67174252E+01 2.56680624E+00 3.63877723E-02 -1.93606756E-05 -9.02362714E-09 8.52266342E-12 -1.36902027E+05 1.56968804E+01 -1.34704270E+05 HCCN 1 3 7.8 3229,1735,1179,458(2),370(2) GURVICH 89 609.241+/-100. KJ HCCN RUS 91 G B 39.03668 6.56314169E+00 3.48040967E-03 -1.24603080E-06 2.00764486E-10 -1.20044547E-14 7.11347086E+04 -9.86556141E+00 1.87184307E+00 2.60611314E-02 -4.62723965E-05 4.18609731E-08 -1.45352705E-11 7.20340360E+04 1.22173228E+01 7.34175107E+04 C2HNO CYANOKETENE NC-CHO 1 1 1.2675 16.7941 18.0617 3018,2347,1800,1425,1004,932,628,313,222 BURCAT G2B3 CALC 10.994 KCAL 10.545 KCAL CP @ 1300 K 0.48% NCCHO T 06/04 G B 55.03548 6.42261995E+00 6.03502826E-03 -2.21102350E-06 3.61593143E-10 -2.18401729E-14 2.82171279E+03 -6.42840578E+00 3.63362859E+00 1.18741728E-02 -5.03742673E-06 -8.99834820E-10 1.01583787E-12 3.74108769E+03 8.57237760E+00 5.30641974E+03 C2HNO2 NITROACETYLENE HCC-NO2 1 1 6.4119 18.5936 25.0056 3494,2241,1632,1339,935,764,715,643,611,602,273,206 BURCAT B3LYP CALC G3B3 CALC POLITZER LANE CONCHA JPC A 108, (2004), 3493-98 . 66.6 KCAL CP @ 1300 K 0.39% HCCNO2 A 1/05 G B 71.03488 9.24323493E+00 6.11883233E-03 -2.22735280E-06 3.63050837E-10 -2.18882152E-14 3.00082130E+04 -2.07147538E+01 1.34403396E+00 3.33183494E-02 -3.93939158E-05 2.41124634E-08 -5.90505390E-12 3.19357897E+04 1.87890785E+01 3.35142299E+04 C2HO KETYL RAD 1 2 41.5 0.363 0.359 1967,380,1063,730,610,3290 ENDO & HIROTA J. CHEM. PHYS. 86 (1987),4319 OAKES, JONES, BLERBAUM & ELLISON J. PHYS. CHEM. 87 (1983),4810 42.4 +/- 2.1 KCAL HF298=178.242+/-0.68 REF=ATCT A; HF298=178.3+/-1.5 KJ REF=SZALAY, TAJTI & STANTON MOL PHYS. 103,(2005),XXX CP @ 6000 K 0.32% C2HO T 6/94 G B 41.02934 0.58469006E+01 0.36405960E-02 -0.12959007E-05 0.20796919E-09 -0.12400022E-13 0.19248496E+05 -0.52916533E+01 0.23350118E+01 0.17010083E-01 -0.22018867E-04 0.15406447E-07 -0.43455097E-11 0.20050299E+05 0.11976729E+02 0.21336387E+05 CH2C VINYLIDENE RADICAL 2 1 0.29432 2.17453 2.46885 3344,3239,1710,1288,787,444 OSAMURA, SCHAFER, GRAY & MILER J.A.C.S. 103 (1981) 1904. CHEN, JONAS,KINSEY & FIELD J CHEM PHYS 91, (1989),3976. 414.489 KJ HF298=413.36+/-1.8 KJ REF=ATCT A CP @ 6000 K 0.35% H2C2 L 12/89 G B 26.03728 0.42780340E+01 0.47562804E-02 -0.16301009E-05 0.25462806E-09 -0.14886379E-13 0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02 -0.23855244E-05 -0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 C2H2 ACETYLENE 2 25000(3),35000(6) 1.1766 3372.83,1973.8,3283.83,612.88(2),730.29(2) , X11=-18.57 X12=-13.09 X13=-102.39 X14=-16.54 X15=-10.85 X22=-7.92 X23=-2.83 X24=-12.70 X25=-1.38 X33=-30.95 X34=-8.22 X35=-8.68 X44=3.3 X45=-5.24 X55=-2.27 TSIV 228.769 228.2+/-0.8 KJ HF298=228.264+/-0.30 KJ REF=ATCT A CP @ 6000 K 0.24% C2H2,acetylene g 1/91 G A 26.03728 4.65878489E+00 4.88396667E-03 -1.60828888E-06 2.46974544E-10 -1.38605959E-14 2.57594042E+04 -3.99838194E+00 8.08679682E-01 2.33615762E-02 -3.55172234E-05 2.80152958E-08 -8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 C2H2BR2 1,2-DIBROMOETHYLENE TRANS 2 1 1.7831833 135.958573 137.741754 3131,3122,1846,1150,1104,880,859,756,743,224,182.5,153.1 PM3 MOPAC 2000 CALC NIST 94 + THERGAS ESTIMATES. 121.55 KJ 101.9+/-8. KJ CP @ 6000 K 0.37% DIBROMOETHYLENE T 03/04 G B 185.84528 8.71830574E+00 6.46729755E-03 -2.32172026E-06 3.74707113E-10 -2.24292533E-14 8.95990052E+03 -1.45931197E+01 3.92133171E+00 1.60428828E-02 -1.49792112E-07 -1.49285034E-08 8.33024182E-12 1.04003743E+04 1.08945560E+01 1.22556831E+04 C2H2BR4 1,1-2,2-TETRABROMOETHANE CHBR2CHBR2 2 1 135.0208 157.5327 289.8103 44.767 3 4505 CM-1 112.9,142.8, 179.2,180.8,222,269,574,609,649,697,1044,1151,1153,1169,1325,3196,3208 G3B3LYP CALC PM3 CALC 89.89 KJ 53.35 KJ CP @ 6000 K 0.38% CHBR2CHBR2 T 02/04 G B 345.65328 1.38358129E+01 7.38994179E-03 -2.84169603E-06 4.75473782E-10 -2.90613149E-14 1.42718237E+03 -3.42538684E+01 5.78939817E+00 3.15602244E-02 -2.76651125E-05 8.64111911E-09 5.04841959E-13 3.51473595E+03 6.71486330E+00 6.41649358E+03 C2H2CL CHCL=CH* RADICAL 1 2 1.4503 13.2980 14.7483 3322,3230,1651,1241,843,805,649,648,350 BURCAT G3B3 CALC. 277.937 KJ 274.767+/-8 KJ HF298=275. KJ REF=GAO,MARSHALL ET AL 6TH INT. CONF. CHEM. KINET NIST JULY 2005 P.131 EXPER.; HF298=262.75 KJ REF=NIST 94 CP @ 6000 K 0.35% CHCL=CH* A 8/05 G B 61.48998 6.57992662E+00 5.50498054E-03 -1.93056595E-06 3.06672838E-10 -1.81536735E-14 3.05524286E+04 -7.26735678E+00 1.75764780E+00 2.07031239E-02 -1.84481964E-05 6.31043021E-09 1.19854774E-13 3.17529714E+04 1.70686824E+01 3.30467417E+04 C2H2CLF 1,1-CHLOROFLUOROETHYLENE 1 1 3182.8 E-117 3064, 3016,1656,1383,1186,947,836,699,607,515,432,371 GURVICH 1979+1991 . -159.0+/-15 KJ -165.393 KJ CP @ 1300 K 0.42% C2H2ClF 1,1-FCl T 9/02 G B 80.48868 8.38519082E+00 6.88965435E-03 -2.50358771E-06 4.07384367E-10 -2.45254671E-14 -2.31789264E+04 -1.68056385E+01 9.12415579E-01 3.11141994E-02 -3.24490541E-05 1.67416393E-08 -3.16508383E-12 -2.12920536E+04 2.09030401E+01 -1.98920923E+04 C2H2CL2 1,1-DICHLOROETHYLENE 2 1 110.911595 24.154963 35.066515 3130,3035, NIST WEBBOOK 2000, IR[] + SHIMANOUCHI. HF MANSSON ET AL J. CHEM THERM.3, (1971),547-551. . 2.2+/-1.4 KJ CP @ 1300 K 0.39% CCL2CH2 S 05/01 G B 96.94328 8.72268524E+00 6.52268348E-03 -2.35597369E-06 3.81833999E-10 -2.29238459E-14 -3.05837782E+03 -1.79212139E+01 1.09017479E+00 3.38342476E-02 -4.14626040E-05 2.66982563E-08 -6.91176950E-12 -1.24744244E+03 1.99941222E+01 2.64597673E+02 C2H2CL3 1,1,1-TRICHLOROETHANE RADICAL CH2-CCL3 3 2 34.3659 34.67771 49.11669 0.297355 2 1500.CM-1 236,246,320, 345,353,521,581,720,737,1058,1112,1415,3061,3379 LIU ET AL JPC A 107(2003), 6231 ESTIMATED ACCORDING TO MELIUS AND CH3CCL3 88.91 KJ 82.81+/-5.0 KJ HF298=78.62 REF=MELIUS CL72 CP @ 6000 K 0.23% CH2-CCL3 T 08/03 G B 132.39538 1.28942506E+01 4.86170307E-03 -1.72031755E-06 2.75143478E-10 -1.63718689E-14 5.45317262E+03 -3.62976535E+01 8.94429907E-01 5.61578321E-02 -8.89059018E-05 6.89328575E-08 -2.07848100E-11 7.85604934E+03 2.11970392E+01 9.95969696E+03 ?? C2H2F2 C2H2F2 DIFLUOROETHYLENE 1,1 CIS & TRANS IN EQUILIBRIUM 2 2 1920. 2170 963.624E-117 1021.74 671. 1727.6,3057,3,1393,925.5,549.7,592,3174, 1300.8,954.3,437,803.5,609.6 1716,3122,1263,1015,237,839, 495,3136,1374,1130,769,756 1694,3111,1286,1123,548, 875,329,788,3144,1274,1159,341 MCBRIDE IAIBIC GURVICH 1991 -336.4 KJ CP @ 1300 K 0.71% C2H2F2 FC-1132A tpis 91 G B 64.03409 8.95189658E+00 7.14641061E-03 -2.79505418E-06 4.77439020E-10 -2.97191427E-14 -4.42668961E+04 -2.29204220E+01 1.28301801E+00 2.31903824E-02 -9.70095198E-06 -4.40973912E-09 3.38826355E-12 -4.17798395E+04 1.82378552E+01 -4.04593897E+04 C2H2F2 1,1-C2H2F2 1,1-DIFLUOROETHYLENE (FC-1132A) 2 1 963.624E-117 1716,3122,1263,1015,237,839,495,3136,1374,1130,769,756 GURVICH 1991 -329.476 KJ -336.4+/-4 KJ HF298=-344+/-10 KJ REF=COX & PILCHER 1970; HF298=-334.0+/-0.84 KJ REF=NEUGEBAUER & MARGRAVE JPC 60, (1956),1318 CP @ 6000 K 0.44% 1,1-C2H2F2 RUS 91 G B 64.03409 7.93289587E+00 7.27979071E-03 -2.64144142E-06 4.29432803E-10 -2.58381152E-14 -4.36671380E+04 -1.65082325E+01 9.11680326E-01 2.66032123E-02 -1.89472374E-05 1.99409393E-09 2.41309066E-12 -4.17513190E+04 1.96907967E+01 -4.04593897E+04 C2H2F2 CIS-C2H2F2 Z-DIFLUOROETHYLENE 2 1021.74E-117 1716, 3122,1263,1015,237,839,495,3136,1374,1130,769,756 GURVICH 91 -306.4+/-5 KJ CP @ 6000 K 0.46% 1,2-C2H2F2-cis RUS 91 G B 64.03409 7.64662972E+00 7.55622756E-03 -2.74600447E-06 4.46890910E-10 -2.69075698E-14 -4.00302113E+04 -1.46982798E+01 2.69825023E+00 1.23878271E-02 1.53768601E-05 -3.23557844E-08 1.47696831E-11 -3.82972358E+04 1.28259603E+01 -3.68632667E+04 C2H2F2 TRANS-C2H2F2 E-DIFLUOROETHYLENE FC-1132 2 671.E-117 1694,3111,1286,1123,548,875,329,788,3144,1274,1159,341 -303.6+/-5 KJ CP @ 6000 K 0.45% 1,2-C2H2F2-trans RUS 91 G B 64.03409 7.73658780E+00 7.46809856E-03 -2.71232867E-06 4.41227895E-10 -2.65588270E-14 -3.96779496E+04 -1.52286382E+01 2.82321391E+00 1.39737055E-02 8.79179901E-06 -2.39558133E-08 1.12741216E-11 -3.80129641E+04 1.17612525E+01 -3.65144789E+04 CF3CH2 BETA-TRIFLUOROETHYL RADICAL 1 1.4637 15.056 15.413 0.2892 3113,3024,1440,1294,1277,1192,940,838, 598,574,523,466,364,319 CHEN RAUK & TSCHUIKOW-ROUX J. CHEM. PHYS. 93 (1990) 6620 123.6 KCAL CP @ 6000 K 0.36% HF298=- C2F3H2 T 1/92 G B 83.03309 0.10987821E+02 0.68153248E-02 -0.24820763E-05 0.40457086E-09 -0.24387675E-13 -0.66370037E+05 -0.29515293E+02 0.54654037E+00 0.42697217E-01 -0.49566004E-04 0.27781281E-07 -0.57577830E-11 -0.63872559E+05 0.22578365E+02 -0.62197580E+05 C2H2F4 CF3-CFH2 1,1,1,2-TETRAFLUOROETHANE HFC-134A 1 1 15.280 29.275 29.690 2.409416 3 1517.2 CM-1 2990,2935,1464, 1427,1379,1298,1182,1103,973,885,842,665,549,539,408,352,225 ZACHARIAH ET AL JPC 100,(1996),8737 EXPER VIBR. + BAC/MP4 CALC. -913.3+/- 17.5 KJ CP @ 1300 K 0.42% C2H2F4 HFC-134a T 5/03 G B 102.03089 1.25551115E+01 8.40186071E-03 -3.12077291E-06 5.12284572E-10 -3.10110291E-14 -1.14846319E+05 -3.80374329E+01 2.29239681E+00 3.03108483E-02 -5.33713985E-06 -2.19456612E-08 1.29970288E-11 -1.11790431E+05 1.62830568E+01 -1.09844116E+05 C2H2F4 CHF2-CHF2 1,1,2,2-TETRAFLUOROETHANE HFC-134 2 1 15.594 28.794 32.762 3.113463 3 1517.2 CM-1 2984,2975,1460, 1417,1393,1337,1205,1157,1131,1120,903,768,582,502,398,240,223 ZACHARIAH ET AL JPC 100,(1996),8737 BAC/MP4 CALC. -883+/-5.5 KJ CP @ 6000 K 0.44% C2H2F4 HFC-134 T 5/03 G B 102.03089 1.19960865E+01 8.98721146E-03 -3.36363101E-06 5.54000254E-10 -3.35654907E-14 -1.11106791E+05 -3.53416069E+01 3.98924014E+00 1.72571738E-02 2.36853869E-05 -4.89142700E-08 2.21225708E-11 -1.08315425E+05 9.12364634E+00 -1.06235966E+05 C2H2N METHYLENECYANIDE RADICAL (CH2CN) 1 2 0.289043 8.1423051 8.4313945 3095,2995,1858,1410,1006,971,571,390,362 MELIUS A66S MELIUS 62.27 KCAL 61.61 KCAL HF298=61.60 KCAL REF=TUMANOV DENISOV NEFTCHIMIA 44,(2004),139; HF298=61.47 KCAL REF=JANOSCHECK ROSSI IJCK 36,(2004),661 CP @ 6000 K 0.42% CH2CN Methyl-Cya T 01/03 G B 40.04402 6.14873620E+00 6.06600240E-03 -2.17174620E-06 3.49750387E-10 -2.09004207E-14 2.86491222E+04 -6.59235995E+00 2.63064017E+00 1.73644377E-02 -1.70284117E-05 9.86551140E-09 -2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 *CH2NC METHYLENEISOCYANIDE RADICAL 1 2 0.2997 7.4341 7.7338 3299,3182,2042,1493,1140,1125,544,378,293 JANOSCHEK & ROSSI INT J CHEM KIN 36,(2004),661 360.59 KJ 358.23 KJ HF298=326.4 +/-11.3 KJ REF=BERKOWITZ, ELISON, GUTMAN JPC 98,(1994),2744. CP @ 6000 K 0.41% CH2NC A 12/04 G C 40.04402 5.74237273E+00 6.28074654E-03 -2.21501557E-06 3.53105406E-10 -2.09509914E-14 4.08948870E+04 -4.10984142E+00 3.36758699E+00 1.31552658E-02 -1.05147237E-05 5.55784400E-09 -1.42571504E-12 4.15787507E+04 8.18621025E+00 4.30849202E+04 C2H2NO CYANOETHOXY RADICAL NCCH2O* 1 2 2.0417 17.2593 18.7911 2976,2957,2371,1404,1348,1171,1078,902,599,589,335,225 BURCAT G3B3 CALC . 43.312 KCAL 41.974 KCAL CP @ 6000 K 0.48% NCCH2O RADICAL T 06/04 G B 56.04342 7.26373035E+00 7.91027386E-03 -2.87373023E-06 4.67365314E-10 -2.81206990E-14 1.81836123E+04 -1.08309486E+01 2.96391901E+00 1.64646465E-02 -3.33503209E-06 -8.15626290E-09 4.80224808E-12 1.95498379E+04 1.22143247E+01 2.11220163E+04 C2H2NO2 CYANOETHYLPEROXY RADICAL NC-CH2-O-O* 1 2 2.4622 32.7369 34.6635 3147,3091,2384.1493,1379,1230,1192,996,984,946,521, 441,364,183,59.96 BURCAT G3B3 CALC . 44.24 KCAL 42.54 KCAL CP @ 6000 K 0.46% NCCH2OO HF298 T 06/04 G B 72.04282 9.10481741E+00 8.95969753E-03 -3.25670683E-06 5.29969111E-10 -3.19048942E-14 1.77397623E+04 -1.81425839E+01 4.25158957E+00 1.46469491E-02 9.70672093E-06 -2.46314402E-08 1.13320529E-11 1.94457826E+04 8.75950789E+00 2.14068370E+04 C2H2(NO2)2 DI-NITROETHYLENE-TRANS(E) SYMNO=2 1 13.5875 80.5878 94.1753 2 5.04 3398,3290,1732,1652,1644,1399,1398(2),1277,1217,1004,972.5(2),900,789,767, 702,643,580,421,295,169,155 BURCAT G3B3 CALC 9.788 KCAL HF298=14.2 KCAL REF=NIST 94. CP @ 6000 K 0.49% C2H2(NO2)2 DI-N A 5/05 G B 118.04836 1.65193214E+01 1.09827653E-02 -4.28160802E-06 7.24664741E-10 -4.47051889E-14 -1.84003069E+03 -5.69855940E+01 4.46008116E+00 2.38752905E-02 3.45147187E-05 -7.10366591E-08 3.20870069E-11 2.35482654E+03 9.91351088E+00 4.92548472E+03 C2H2O KETENE 2 .299 8.1477 8.4466 3070,2152,1388,1118, 3166,977,438,591,525 MOORE & PIMENTEL JCP 38,(1963),2816 VOGT, WILLIAMSON & BEAUCHAMP JACS 100 (1978),3478 -11.4+/-0.4 KCAL HF298=-48.579+/- 0.28 KJ C2H2O KETENE T 6/94 G B 42.03728 0.57577901E+01 0.63496507E-02 -0.22584407E-05 0.36208462E-09 -0.21569030E-13 -0.79786113E+04 -0.61064037E+01 0.21401165E+01 0.18088368E-01 -0.17324216E-04 0.92767477E-08 -0.19915011E-11 -0.70430509E+04 0.12198699E+02 -0.57366700E+04 C2H2O ETHYNOL HCC-OH 1 0.121323 8.4583765 8.5796996 346,383,523,600,1072,1232,2198,3339,3501 M. JACOX JPCRD 19,(1990),1469 C. MELIUS BAC/MP4 CALCULATIONS (PRIVATE COMMUNICATION) 22.273 KCAL CP @ 6000 K 0.31% HCCOH T 4/93 G B 42.03728 0.63660255E+01 0.55038729E-02 -0.18851901E-05 0.29446414E-09 -0.17218598E-13 0.89184965E+04 -0.82504705E+01 0.19654173E+01 0.25585205E-01 -0.38773334E-04 0.31566335E-07 -0.10081670E-10 0.97694090E+04 0.12602749E+02 0.11207642E+05 C2H2O2 (CHO-CHO) TRANS-CIS-GLYOXAL 2 2 1 1 0 1555. 504.42 710.17 1 1 1588. 1140. -59.0 2843,1744, 1353,1066,551,801,1048,2835,1732,1312,339 2841,1746,1369,827,284.5,1050,750, 2810,1761,1360,825,10 DOROFEEVA JPCRD 30,(2001),475 SCUSERIA & SCHAEFER JACS 111, (1989),7761 (CIS) IAIBIC DOROFEEVA JPCRD 30,(2001),475 & ATCT A ATCT A -213.38 KJ -212.082+/-0.8 KJ -193.249+/-0.8 HF298=-212.0+/-0.79 KJ REF=FLETCHER & PILCHER TRANS FARADAY SOC 66(1970), 794 CP @ 1300 K 0.48% O(CH)2O Glyoxal g 3/02 G B 58.03608 8.72506895E+00 6.33096819E-03 -2.35574814E-06 3.89782853E-10 -2.37486912E-14 -2.91024131E+04 -2.03903909E+01 4.68412461E+00 4.78012819E-04 4.26390768E-05 -5.79018239E-08 2.31669328E-11 -2.71985007E+04 4.51187184E+00 -2.55074562E+04 C2H2O2 OXYRANONE ETHYLENE-OXIDE-KETONE CH2(-O-)-C=O 1 1 3.3398 10.4862 13.2532 3240,3143,2034,1510,1207,1129,1073,1000, 954,728,535,491 BURCAT G3B3 CALC -170.374 KJ -177.916 KJ HF298=-190+/-10 KJ BAD VALUE RODRIQUEZ WILLIAMS JCS PERKIN TRANS 2,(1997),953 CP @ 200 K 0.54% C2H2O2 Oxyranone A 3/05 G B 58.03608 6.91336960E+00 8.18722427E-03 -2.96773847E-06 4.82153718E-10 -2.89963354E-14 -2.43827377E+04 -1.12906510E+01 2.28414754E+00 1.08506892E-02 2.00544938E-05 -3.70111422E-08 1.64078245E-11 -2.26733657E+04 1.49008612E+01 -2.13982823E+04 C2H2O4 HO-CO-CO-OH OXALIC ACID. 2 1 11950. E-117 3.6454 1 700. CM-1 3484(2),1826,1800,1423,1278,1195,1127, 851,815,666,651,608,563,460,405,264 + DOROFEEVA ET AL JPCRD 30 (2003),475 -721.2 -731.8+/-2.0 KJ CP @ 1300 K 0.4% C2H2O4 HO-CO-CO-OH T 5/03 G B 90.03488 1.12713463E+01 9.21013668E-03 -3.36045480E-06 5.44589862E-10 -3.26206809E-14 -9.24388026E+04 -2.98343923E+01 1.29593849E+00 4.17001626E-02 -4.49426401E-05 2.54216963E-08 -5.84215993E-12 -8.99050481E+04 2.05343663E+01 -8.80148078E+04 C2H3 VINYL-RAD 1 2 7.49 1.07 0.93 3265,3190, 3115,1670,1445,1185,920,825,785 ERVIN JACS 112 (1990),5750 ATCT A 300.867 KJ 296.58 +/-0.92 KJ HF298=299.74+/-5 KJ REF=ERVIN JACS 112,(1990),5750; ALSO KROMKIN CHIMICHESKAYA FIZIKA 22,(2002),30; HF298=295.4 +/-1.7 KJ REF=RUSSELL & GUTMAN JPC 93,(1989),5184 ALSO KAISER & WALLINGTON JPC 100,(1996),4111 ALSO PARTHIBAN & MARTIN JCP 114,(2001),6014; HF298=299.6+/-3 KJ REF=TSANG ENERGETICS OF ORGANIC FREE RAD 1996; HF298=297.1+/-4.2 REF=DE MOORE ET AL JPL 97-4 1997 CP @ 400 K 0.54% C2H3 Vinyl Radi ATcT /A G B 27.04522 4.15026763E+00 7.54021341E-03 -2.62997847E-06 4.15974048E-10 -2.45407509E-14 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 C2H3+ VINYLIUM ION CALCULATED FROM ATCT A TABLES. ATCT A . 1119.2 KJ 1122.34+/-1.17 KJ CP @ 6000 K 0.45% C2H3+ Vinylium ATcT /A G B 27.04467 5.10636990E+00 6.93432850E-03 -2.51037737E-06 4.15437961E-10 -2.52447676E-14 1.32996534E+05 -4.37010064E+00 2.04325538E+00 1.91613874E-02 -2.33884102E-05 1.75610106E-08 -5.45672895E-12 1.33705367E+05 1.06437825E+01 1.34991719E+05 C2H3BRO2 BROMOACETIC ACID CH2BR-COOH 1 1 28178.E-117 2.8300 1 450. CM-1. 3566,3037,1808,1449,1325,1208,1047,908, 747,589,384,180,3076,1243,806,611,489 DOROFEEVA ET AL. JPCRD 30 (2001), 475. -383.5+/-3.1 KJ CP @ 6000 K 0.42% C2H3BrO2 T 6/03 G B 138.94802 1.00461497E+01 1.01587879E-02 -3.64523517E-06 5.84523562E-10 -3.47813484E-14 -5.01944638E+04 -2.10806685E+01 3.28778149E+00 2.29632669E-02 -1.48600560E-07 -1.95187664E-08 1.05257632E-11 -4.80901664E+04 1.51126493E+01 -4.61241853E+04 CH3CBR3 1,1,1-TRIBROMOETHANE 3 1 80.1201 80.1201 134.8523 0.5298 3 2065.3 CM-1 152.7(2),217,277.6(2),409.4,602.4(2), 1062,1103(2),1440,1507(2),3074,3157(2) B3LYP CALC NIST94 EST. +5.238 -26.3 KJ CP @ 1300 K 0.37% CH3CBR3 T 11/03 G B 266.75722 1.24133808E+01 8.14476767E-03 -2.94327674E-06 4.77278219E-10 -2.86681963E-14 -7.78704433E+03 -3.16562586E+01 4.62366755E+00 3.19898912E-02 -3.12395319E-05 1.61131195E-08 -3.42366464E-12 -5.71776884E+03 8.09298025E+00 -3.16314491E+03 C2H3CL CHLOROETHYLENE 1 1 320. 3120.6,3086.4, 3034.3,1610.9,1370,1280,1030,720.5,395,942.5,896.5,620.4 GURVICH 91 ATCT A 37.872+/-0.58 KJ HF298=22.0+/-3 KJ REF=MANION JPCRD 31, (2002),123-172; HF298=29.0 KJ REF=KROMKIN CHIMICHESKAYA FIZIKA 22,(2002),30 CP @ 200 K AND 6000 K 0.48% C2H3CL ATcT /A G B 62.49792 6.32341000E+00 8.52343039E-03 -3.04197672E-06 4.88915441E-10 -2.91775277E-14 1.85043273E+03 -7.74958634E+00 2.27191109E+00 1.25087140E-02 1.21343633E-05 -2.73077584E-08 1.26573716E-11 3.26236847E+03 1.47576437E+01 4.55492867E+03 C2H3CLO2 CHLOROACETIC ACID CH2CL-COOH 1 1 12284.E-117 2.4514 1 450. CM-1 3566,3019,1806,1428,1354,1274,1111,891, 792,596,397,216,3076,1193,929,611,492 DOROFEEVA ET AL. JPCRD 30 (2001), 475. -416.0+/-1.0 KJ -427.6+/-1.0 KJ CP @ 6000 K 0.44 % C2H3CLO2 T 6/03 G B 94.49672 9.86255544E+00 1.03234542E-02 -3.69940268E-06 5.93409957E-10 -3.53481899E-14 -5.54766294E+04 -2.14716622E+01 3.46827272E+00 2.00080426E-02 7.43233801E-06 -2.70228098E-08 1.31588252E-11 -5.33700009E+04 1.33548825E+01 -5.14281659E+04 C2H3CL3 1,1,1-TRICHLOROETHANE CH3CCL3 3 1 50.7099 36.2819 0.5271 3 1913. CM-1 238,282,341(2),346,525, 725(2),1074,1084(2),1383,1450(2),2951,3014,3735 RUSCIC & BURCAT B3LYP-G3 CALCULATIONS 2004 MANION JPCRD (2002) -133.982 KJ -144.6+/-2.0 KJ HF298=-140.42+/-4.8 KJ REF=MELIUS; HF298=-144.6+/-0.1 KJ REF=KOLESOV & PAPINA RUS CHEM. REV. 52 (1983),754 CP @ 1300 K 0.39% CH3CCl3 T 11/03 G B 133.40332 1.20555087E+01 8.44253446E-03 -3.04587523E-06 4.93404612E-10 -2.96165491E-14 -2.19789258E+04 -3.40314769E+01 2.56424495E+00 3.93928228E-02 -4.26660423E-05 2.42267750E-08 -5.60184447E-12 -1.95749809E+04 1.38735787E+01 -1.73912834E+04 C2H3F FLUOROETHYLENE 1 1 94.357 3140,3094,3062, 1655,1380,1305,1157,923,490,929,863,713 GURVICH 91 -140.1+/-2.5 KJ HF298=-138.91 KJ REF=TRC 12/83; HF298=-136.0 KJ REF=KROMKIN CHIMICHESKAYA FIZIKA 22,(2002),30; HF298=-136.0 KJ REF=KOLESOV & PAPINA RUS JPC ENG.TRANS. 44,(1970),611-613 CP @ 200 K 0.62% C2H3F RUS 91 G B 46.04362 5.92787061E+00 8.89384427E-03 -3.17971566E-06 5.11681548E-10 -3.05632459E-14 -1.94885049E+04 -7.04448245E+00 2.61149895E+00 6.68683582E-03 2.76818258E-05 -4.33824699E-08 1.85254269E-11 -1.80934696E+04 1.26328255E+01 -1.68500609E+04 C2H3F2 ALFA DIFLUOROETHYL RADICAL (CH3CF2) 1 2 8.1022 9.064 10.2057 0.50451 3 790. 1/CM 2989,2959, 2886,1461,1458,1419,1260,1259,1089,981,843,524,447,357 CHEN, RAUK, & TSCHUIKOW-ROUX 93 1990, 1187 72.3 KCAL CP 1300 K 0.51 % HF298=- C2H3F2 T 12/91 G B 65.04263 0.79153881E+01 0.95796027E-02 -0.34798118E-05 0.56594378E-09 -0.34053931E-13 -0.39692403E+05 -0.14382963E+02 0.33232137E+01 0.16181070E-01 0.34104446E-05 -0.15893036E-07 0.75253769E-11 -0.38094855E+05 0.10888528E+02 -0.36382565E+05 1,1,1-C2H3F3 1,1,1-TRIFLUOROETHANE (FC-143A) 3 1 15.4810 16.3158 0.5137 3 1133.2 CM-1 359.1(2),532.6(2),593.2, 834.9,993.2(2),1275(2),1301,1460,1515(2),3088,3171(2) G3B3LYP CALC RUSCIC & BURCAT 2004 -742.906 KJ -755.655 KJ HF298=-178.2 KCAL STULL WESTRUM & SINKE 1969 CP @ 1300 K 0.45% C2H3F3 FC-143A T 11/03 G B 84.04043 1.00540918E+01 1.02515900E-02 -3.70172133E-06 5.99863654E-10 -3.60117460E-14 -9.50222221E+04 -2.72330585E+01 1.75260632E+00 3.04395701E-02 -1.49788607E-05 -5.70775683E-09 5.66225345E-12 -9.26184281E+04 1.62401353E+01 -9.08838885E+04 CH3CD3 1,1,1-DEUTHERATED ETHANE 3 1 1.5687 5.0989 0.34867 3 1063.3 CM-1 686.3(2),918.3,1105(2),1145(2),1158, 1443,1534(2),2191,2306,3049,3112(2) G3B3LYP CALC RUSCIC & BURCAT 2004 -92.313 KJ -107.57 KJ CP @ 1300 K 0.64% CH3CD3 T 11/03 G B 33.08753 5.72054997E+00 1.42190397E-02 -5.14923700E-06 8.35625242E-10 -5.02013874E-14 -1.59059093E+04 -9.00312825E+00 3.37893166E+00 2.96664746E-03 4.53525569E-05 -5.95543887E-08 2.34320292E-11 -1.43709688E+04 7.43314023E+00 -1.29376235E+04 C2H3I ETHYLENE IODIDE 1 1 5.56149 94.8920 100.45348 3115,3067,3011,1598,1353,1251,1084,980,946,553, IR WEBBOOK + [] B3LYP/6-31G NIST 94 EST. . 137.906 KJ 128.876 KJ CP @ 6000 K 0.47% C2H3I A 8/05 G C 153.94969 6.44273647E+00 8.41887780E-03 -3.00447900E-06 4.82844717E-10 -2.88126081E-14 1.27974246E+04 -4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 -2.16359126E-08 1.00821068E-11 1.40875324E+04 1.64780120E+01 1.54990733E+04 C2H3N METHYLCYANIDE (CH3CN) 3 1 0.520332 9.02306 3009(2),2954,2267,1448(2),1385,1041(2),920,362(2) MELIUS R4A+ SHIMANOUCHI AN & MANSSON J CHEM THERMO 15 (1983), 287 (NIST) 74.04+/-0.37 KJ HF298=19.62 KCAL HF0=21.41 KCAL REF=MELIUS CP @ 1300K 0.55% CP @ 6000 K 0.55% CH3CN Methyl-Cya T 01/03 G B 41.05196 5.09921882E+00 9.69585649E-03 -3.48051966E-06 5.61420173E-10 -3.35835856E-14 6.60967324E+03 -3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 C2H3N METHYLISOCYANATE (CH3NC) 3 1 0.520798 8.23484 3014(2),2966,2166,1467(2),1429,1129(2),945,263(2) MELIUS R4B+ SHIMANOUCHI LST SQ ERROR CP (NIST) BAGHAL-VAYJOOEE, COLLSTER & PRITCHARD CAN J. CHEM 55,(1977), 2634 163.5+/-7.2 KJ HF298=44.82 KCAL HF0=46.46 KCAL REF=MELIUS CP @ 6000 K 0.57% CH3NC Methyl-Iso T 01/03 G B 41.05196 4.97319556E+00 9.82585931E-03 -3.53150585E-06 5.70121357E-10 -3.41242359E-14 1.74116304E+04 -2.23784096E+00 5.06585777E+00 -2.94992510E-03 3.52827212E-05 -4.04524450E-08 1.48573373E-11 1.80461340E+04 4.42065468E-01 1.96641976E+04 C2H3NO CYANOMETHANOL NC-CH2-OH 1 1 2.3575 17.4351 19.2646 (OH)=0.14242 2 1399. CM-1 3751,3031,3004,2383, 1530,1477,1266,1264,1089,1044,900,578,373,233 BURCAT G3B3 CALC. . -9.765 KCAL -10.881 KCAL CP @ 6000 K 0.44% NCCH2OH T 06/04 G B 57.05136 7.59341176E+00 9.44576002E-03 -3.33630854E-06 5.32676082E-10 -3.16483188E-14 -9.13477281E+03 -1.33107264E+01 2.90218571E+00 1.63746784E-02 5.68147561E-06 -2.10178429E-08 1.02633942E-11 -7.58531275E+03 1.22670504E+01 -5.97871721E+03 C2H3NO2 CYANOMETHYLPEROXIDE NC-CH2-O-OH 1 1 2.5577 34.3766 36.1945 (OH)=0.1531 (OOH)=4.3879 1 3 447.7 CM-1 1165. CM-1 3702,3082,3041,2382,1526,1416,1387,1237,1073,1048, 972,945,529,403,377,202 BURCAT G3B3 CALC 9.421 KCAL 7.045 KCAL CP @ 6000 K 0.43% NC-CH2-O-OH A 08/04 G B 73.05076 9.50764347E+00 1.00845926E-02 -3.63251862E-06 5.84207205E-10 -3.48052126E-14 -2.03333938E+02 -1.92980150E+01 4.71323293E+00 1.82104447E-02 1.77781876E-06 -1.68344816E-08 8.64210464E-12 1.34399499E+03 6.62658109E+00 3.54516141E+03 C2H3NO2 NITROETHYLENE 1 6.77795 17.4725 24.2505 5.96 2 5.04 KCAL/MOLE 3103,3094,3013,1699,1628, 1479,1378,1264,1066,1026,966,904,828,654,544,536,323. MELIUS DATABASE 1988 D39 7.955 KCAL CP @ 6000 0.52% NITROETHYLENE T 11/97 G B 73.05136 1.00660026E+01 1.04932532E-02 -3.92096997E-06 6.47758885E-10 -3.93529661E-14 -3.10704319E+02 -2.61804452E+01 2.75930739E+00 1.70703761E-02 2.37349272E-05 -4.77968933E-08 2.14789743E-11 2.29629458E+03 1.46559809E+01 4.00308858E+03 C2H3O ACETYL RADICAL CH3*CO 1 2 0.3186 3 92 1/CM 2904,2903,2826,1886,1405,1402,1325, 1025,925,817,454 NIMLOS SODERQUIST & ELLISON JACS 111,(1989),7675 NIIARANEN, GUTMAN & KRASNOPEROV J. PHYS. CHEM. 96 (1992) 5881.; RUSCIC ET AL JPCRD 2003 -10.3+/-1.8 KJ CP @ 6000 K 0.62% CH3CO RADICAL IU 2/03 G B 43.04462 0.53137165E+01 0.91737793E-02 -0.33220386E-05 0.53947456E-09 -0.32452368E-13 -0.36450414E+04 -0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 -0.39247565E-07 0.15296869E-10 -0.26820738E+04 0.78617682E+01 -0.12388039E+04 C2H3O+ ACETYLIUM ION [CH3CO]+ POLYNOMIAL MADE FROM TABLE CALCULATED BY RUSCIC'S ACTIVE TABLES GENERATOR. B. RUSCIC ACTIVE TABLES VER 1.25 ARGONNE NAT. LABS. THERMAL ELECTRON CONVENTION 670.927 KJ 669.952 +/-0.85 KJ CP @ 6000 K 0.54% CH3CO+ Acetylium A 12/04 G A 43.04407 5.38190942E+00 9.45572763E-03 -3.39695691E-06 5.48225731E-10 -3.28062322E-14 7.81860765E+04 -4.94235171E+00 3.31517723E+00 6.97633081E-03 1.75092244E-05 -2.69576366E-08 1.11130038E-11 7.91710835E+04 7.74260291E+00 8.05762456E+04 C2H3O (CH2CHO) RADICAL 1 2 1.226 7.7552 8.7646 .2902 2000. 3005,2822,1743,1441, 1400,1352,1113,509,2967,867,763 BURCAT,MILLER & GARDINER . DERIVED FROM BENSON & O'NEAL NSRDS-NBS 1970 6.22 KCAL CP @ 1300 K 0.74 % CH2CHO T 04/83 G B 43.0451 0.59756699E+01 0.81305914E-02 -0.27436245E-05 0.40703041E-09 -0.21760171E-13 0.49032178E+03 -0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 -0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95714535E+01 0.30474436E+04 C2H3O OXIRANE (ETHYLENE OXIDE) RADICAL 1 2 2.8160 3.5503 5.6365 3204,3144,3114,1551,1366,1195,1133,1089,1049,949,817,793 BURCAT G3B3 CALC 172.90 KJ 164.473 KJ HF298=139.83 KJ EST OF THERM CP @ 200 K *** 1.0% *** @ 6000 K 0.51% C2H3O Oxyrane Rad A 1/05 G B 43.04462 5.60158035E+00 9.17613962E-03 -3.28028902E-06 5.27903888E-10 -3.15362241E-14 1.71446252E+04 -5.47228512E+00 3.58349017E+00 -6.02275805E-03 6.32426867E-05 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 C2H4 ETHYLENE 4 1 4.86596 1.001329 0.828424 3021,1625,1344,1026,3083,1222,949,940,3105,826,2989,1444 CHAO & ZWOLINSKY, JPCRD 4,(1975),251 TRC 4/1988 61.025 KJ 52.5 KJ HF298=52.574 +/-0.21 KJ REF=ATCT A C2H4 g 1/00 G B 28.05316 3.99182724E+00 1.04833908E-02 -3.71721342E-06 5.94628366E-10 -3.53630386E-14 4.26865851E+03 -2.69081762E-01 3.95920063E+00 -7.57051373E-03 5.70989993E-05 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 C2H4BR2 1,2-DIBROMOETHANE CH2BRCH2BR 2 1 2.97631 144.7450 146.6523 23.5621 3189 CM-1. 3037,3013, 2974,2972,1441,1440,1255(2),1186,1087,1053,933,753,660,589,193,190 G3B3LYP CALC SHIMANOUCHI, NIST WEBBOOK CRC-2001 -10.49 KJ -37.5 KJ HF298=-37.55+/-1.24 KJ REF=ATCT A CP @ 6000 K 0.55% 1,2-DiBROMOETHAN T 1/04 G B 187.86116 9.36432367E+00 1.10025521E-02 -4.09730912E-06 6.76535723E-10 -4.11107071E-14 -8.49220956E+03 -1.85401970E+01 4.62116185E+00 9.41442414E-03 3.26665289E-05 -5.17217094E-08 2.19245862E-11 -6.50317454E+03 9.40527055E+00 -4.51018761E+03 C2H4BR2 1,1 DIBROMOETHANE CH3CHBR2 1 1 16.2092 70.0012 83.7991 0.52735 3 1583 CM-1 3023,2996, 2985,2937,1443(2),1383,1260,1172,1070,1045,966,620,545,342,275,172.(253 G3B3LYP CALCS. KUDCHADKER JPCRD 8 (1979),519-526 -41 KJ HF298=-35.9+/-7.6 KJ REF=ATCT A; HF298=-36.61+/-8 KJ REF=BURCAT G3B3 CALC CP @ 6000 K 0.45% 1,1-DiBROMOETHAN T 1/04 G B 187.86116 9.71735483E+00 1.04888147E-02 -3.76966967E-06 6.08752081E-10 -3.64504552E-14 -8.90539717E+03 -2.04307602E+01 3.77828749E+00 1.88134528E-02 9.12256669E-06 -2.83028599E-08 1.35973544E-11 -6.92491898E+03 1.20528601E+01 -4.93113846E+03 C2H4CL BETA-CHLOREETHYL RADICAL (CH2CLCH2) 1 2 2.61729 14.31277 15.9312 0.292687 3 650 CM-1 1006,3002,2992,2946,2921,676,1446, 1444,1368,1324,1236,1140,954,336 SKINNER & RABINOVITCH BOZZELLI & RITTER'S PROGRAM 90.12 KJ CP @ 6000 K 0.54% C2H4CL T 7/93 G B 63.50646 0.59979919E+01 0.11113997E-01 -0.39890576E-05 0.64350472E-09 -0.38503835E-13 0.80972298E+04 -0.45621917E+01 0.45895607E+01 0.64757653E-03 0.38470903E-04 -0.49101872E-07 0.19121765E-10 0.91898417E+04 0.61950714E+01 0.10838883E+05 C2H4CL2 1,2-DICHLOROETHANE CH2CLCH2CL 2 1 2.8887 56.9756 58.8017 8.85066 3 3028.5 CM-1 3005(2), 2983,1957,1461,1445,1304,1264,1232,1123,1052,989,773,754,728,300,222 G3B3LYP CALC. ATCT A -130.069+/-0.59 KJ HF298=-130.21 KJ REF=BURCAT G3B3 CALC; HF298=-125.4 +/-1.0 KJ REF=WEBBOOK 2003 CP @ 1300 K 0.65% 1,2-DiChloroethan ATcT /A G B 98.95856 9.68476700E+00 1.12630298E-02 -4.31576920E-06 7.25209500E-10 -4.45818752E-14 -1.99525878E+04 -2.39965067E+01 4.68235340E+00 3.93962518E-03 5.07306234E-05 -7.03930514E-08 2.83531047E-11 -1.75372415E+04 6.96581596E+00 -1.56436158E+04 C2H4CL2O2 ALFA CHLOROPEROXYETHANE CH3CCL2O-OH 3 46.623 38.942 35.485 (C-C)=0.5163539 (C-O)=4.310 (O-O)=0.144446 (C-C)=1601.9 CM-1 (C-O)=2973. CM-1 (O-O)=1916.7 CM-1 3651,3009,2995,2922,1465, 1462,1439,1413,1194,1132,1099,1066,924,734,563,549,406,352,299,288,269 LAY ET AL JPC 100,(1996),8240 -55.3 KCAL CP @ 1300 K 0.44% C2H4O2CL2 T 01/97 G B 130.95796 1.55129087E+01 1.03537432E-02 -3.85668118E-06 6.37648016E-10 -3.88430532E-14 -3.39225403E+04 -5.01703472E+01 2.43416999E+00 4.58166561E-02 -3.41051998E-05 5.34704665E-09 3.11610278E-12 -3.03007573E+04 1.74771898E+01 -2.78278816E+04 C2H4F ALFA-FLUOROETHYL RADICAL (CH3CHF) 1 2 1.7795 8.7444 9.927 0.48875 3 587. 1/CM 3023,2958,2926, 2862,1469,1454,1416,1349,1162,1096,1031,887,647,392 CHEN, RAUK & TSCHUIKOW-ROUX 1990 17.26 KCAL. CP @ 6000 K 0.55% HF298=- C2H4F T 12/91 G B 47.05216 0.60065274E+01 0.11133004E-01 -0.40017964E-05 0.64613341E-09 -0.38678848E-13 -0.11429867E+05 -0.55288750E+01 0.46163442E+01 0.74570459E-03 0.37958220E-04 -0.48405526E-07 0.18830447E-10 -0.10343617E+05 0.51147332E+01 -0.86855197E+04 C2H4F2 1,2-DIFLUOROETHANE CH2FCH2F HFC-152 SYMNO=2 1 2.6303 21.7818 23.3466 2.9183 3 2518 CM-1 274,459,824, 1087(2),1095,1195,1243,1312,1383,1481,1550,1561,1061,1066,3101,3127 BURCAT G3B3 CALC ATCT A -450.36+/-4.92 KJ HF298=-447.55 KJ REF=BURCAT G3B3 CALC; HF298=-420.7 KJ REF=PM3 CP @ 1300 K 0.60% C2H4F2 HFC-152 ATCT /A G B 66.04997 7.68600535E+00 1.27375243E-02 -4.68389556E-06 7.64130145E-10 -4.60215127E-14 -5.78342759E+04 -1.56217664E+01 5.49451903E+00 -7.55640919E-03 7.44060634E-05 -9.07531624E-08 3.48667319E-11 -5.59623700E+04 2.04301464E+00 -5.41655491E+04 C2H4F2 1,1-DIFLUOROETHANE CH3CHF2 HFC-152A SYMNO=1 1 8.9734 9.3724 16.3619 0.5060 3 1142 CM-1 3031,3019,2990, 2978,2955, G3B3 FREQ IR SPECTRA + B3LYP [] HF298=-497.0+/-4. KJ REF=WEBBOOK 2003; HF298=-505.42+/-8 KJ REF=BURCAT G3B3 CALC CP @ 6000 K 0.53% C2H4F2 HFC-152a ATCT /A G B 66.04997 6.73610406E+00 1.29812933E-02 -4.62479857E-06 7.42212362E-10 -4.42411608E-14 -6.33699802E+04 -9.30130576E+00 3.12218189E+00 1.39706689E-02 1.53431350E-05 -2.94461261E-08 1.28007103E-11 -6.19286294E+04 1.15409834E+01 -6.02933907E+04 C2H4O VINYL ALCOHOL 1.363243 7.9930197 9.3562625 1067. 412,470.5,693.4, 922,926.3,1029,1054.3,1293,1315.3,1434.7,1645.4,2964.6,3022,3050,3461 AB-INITIO CALC KARNI, O & BURCAT TAE REPORT 643 1989. HOLM & LOSING JACS 104 (1982) 2648. -29.8 KCAL CP @ 6000 K 0.5% C2H4O L 8/89 G B 44.05316 0.68220305E+01 0.11059739E-01 -0.39224574E-05 0.62778505E-09 -0.37355714E-13 -0.18038769E+05 -0.83716090E+01 0.30137746E+01 0.10203771E-01 0.25405637E-04 -0.42341002E-07 0.18267561E-10 -0.16497347E+05 0.13873511E+02 -0.14995857E+05 C2H4O OXYRANE (ETHYLENE OXIDE) 2 3.2793 3.8059 5.9511 3006,1498,1271,1120,877,3063,1300,860,3006,1472,1151,892,3065,1142,822 SHIMANOUCHI FROM JANAF 1985. BURCAT G3B3 CALC 1/2005) . -40.082 KJ -52.635 KJ -53.668 KJ CP @ 200 K ***1.17%*** @ 6000 K 0.59% C2H4O OXYRANE L 8/88 G B 44.05256 0.54887641E+01 0.12046190E-01 -0.43336931E-05 0.70028311E-09 -0.41949088E-13 -0.91804251E+04 -0.70799605E+01 0.37590532E+01 -0.94412180E-02 0.80309721E-04 -0.10080788E-06 0.40039921E-10 -0.75608143E+04 0.78497475E+01 -0.63304657E+04 C2OH4 ACETALDEHYDE (CH3CHO) 1 1 2.76748 6.9781 9.03498 0.44 3 412.03 CM-1 3005,2967,2917,2822,1743,1441, 1420,1400,1352,1113,919,867,763,509 CHAO, HALL,MARSH & WILHOIT JCPRD 15, (1986) P.1369 -166.19 KJ HF298=-166.564+/-0.4 KJ REF=ATCT A CP @ 6000 K 0.59% CH3CHO L 8/88 G B 44.05256 0.54041108E+01 0.11723059E-01 -0.42263137E-05 0.68372451E-09 -0.40984863E-13 -0.22593122E+05 -0.34807917E+01 0.47294595E+01 -0.31932858E-02 0.47534921E-04 -0.57458611E-07 0.21931112E-10 -0.21572878E+05 0.41030159E+01 -0.19987949E+05 C2H4O2 ETHANOIC (ACETIC) ACID 1 1 7.40342 8.85376 15.7599 3 1 2011. 3123. 168.23 CM-1 192.4 CM-1 3583,3051,2944,1788,1430,1382,1264, 1182,989,847,657,581,2996,1430,1048,642,(565,75 CHAO & ZWOLINSKI JPCRD 7,(1978),363. ATCT A -432.25 KJ HF298=-432.216+/-1.5 KJ REF=ATCT A CP @ 1300 K 0.87%. HF298( CH3COOH g 6/00 G B 60.05196 7.67084601E+00 1.35152602E-02 -5.25874333E-06 8.93184479E-10 -5.53180543E-14 -5.57560970E+04 -1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 -5.09031329E-08 2.06222185E-11 -5.34752488E+04 1.41053123E+01 -5.19873137E+04 C2H4O3 GLYCOLYC ACID HO-CH2-COOH 1 1 0.356783 0.135128 0.099891 (COOH)=1.9292 1 3561(2),2928,2919,1774,1452,1439,1332,1265,1231,1143,1090,1019, 854,642,621,495,468,281,270 DOROFEEVA JPCRD 30 (2001),475 CALCULATED FROM ORIGINAL TABLES -567.9 KJ -583.0+/-10 KJ CP @ 200 K 0.44& C2H4O3 Glycolic T 8/03 G B 76.05136 1.27662941E+01 1.02143437E-02 -3.63547001E-06 5.83491588E-10 -3.47179974E-14 -7.53528536E+04 -3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 -7.02669107E-08 3.26849274E-11 -7.20649998E+04 1.51180675E+01 -7.01183834E+04 C2H4O4 METHANOIC(FORMIC) ACID (HCOOH)2 DIMER 2 1 13.615 37.724 51.340 3200,2956,1672,1395,1350,1204,675,232,215,1063,677,519, 1073,917,164,68,3110,2957,1754,1450,1365,1218,697,248 CHAO & ZWOLINSKI . -820.94 KJ (FORMIC ACID)2 L 4/85 G B 92.05120 0.12207371E 02 0.13688851E-01 -0.46840369E-05 0.70511663E-09 -0.38369285E-13 -0.10395938E 06 -0.35709808E 02 0.37692385E 01 0.27224716E-01 0.17238053E-05 -0.20776724E-07 0.99379949E-11 -0.10104988E 06 0.10505494E 02 -0.98737314E 05 C2H5 ETHYL RAD. 1 2 0.8005 3.7134 3.9931 0.1846 3 53 CM-1 3112,3033,2987,2920,2842,1440(3),1366,1175, 1138,975,784,540, . CHEN, RAUK & TSCHUIKOW-ROUX (1990) 28.36 KCAL CP & 6000 K 0.58% C2H5 g 7/00 G B 29.06110 4.28800015E+00 1.24337439E-02 -4.41384130E-06 7.06527536E-10 -4.20342270E-14 1.20564209E+04 8.45299829E-01 4.30642051E+00 -4.18635208E-03 4.97137768E-05 -5.99121792E-08 2.30507301E-11 1.28416330E+04 4.70738797E+00 1.42712246E+04 C2H5BR ETHYL-BROMIDE SIGMA+1 1 2.8052 22.5748 24.3415 0.5218 3 1361.6 CM-1 3018,2982(2),2937, 2880,1451(3),1386,1252,1248,1061,964(2),770,583,290 BURCAT G3B3 SHIMANOUCHI ATCT A -61.60+/-1.01 KJ HF298=-61.9 KJ HF0=-39.95 KJ REF=CRC 2001 CP @200 K & 6000 K 0.54% C2H5Br ATcT /A G B 108.96510 6.95002116E+00 1.28709161E-02 -4.60446763E-06 7.41067324E-10 -4.42632344E-14 -1.06394105E+04 -1.00517817E+01 3.62900361E+00 6.37387681E-03 3.97846545E-05 -5.78493445E-08 2.39750833E-11 -9.02251371E+03 1.07167737E+01 -7.40873485E+03 C2H5CL CHLOROETHANE 1 1 2.6708 15.6384 17.2795 0.5123 3 1341 CM-1 3014,2986,2967,2946,2881, 1463,1448(2),1385,1289,1251,1081,974(2),786,677,336 BURCAT G3B3 SHIMANOUCHI ATCT A -92.253 KJ -106.827+/-0.41 KJ HF298=-112.1+/-0.7 KJ REF=MANION JPCRD 31,(2002),123. CP @ 200 K & 6000 K 0.58% C2H5CL ATcT /A G B 64.51380 6.78002126E+00 1.30428275E-02 -4.67112679E-06 7.52363217E-10 -4.49618504E-14 -1.60514095E+04 -1.05370548E+01 3.57157429E+00 5.21386910E-03 4.33394889E-05 -6.16364154E-08 2.53706065E-11 -1.44179409E+04 9.89212969E+00 -1.28482617E+04 C2H5F ETHYL-FLUORIDE 1 2.3264 8.9839 10.2529 0.5138 3 1196.2 CM-1 415,810,880,1048(2),1108, 1277,1365,1395,1449(2),1479,2915,2941,3003(3) BURCAT G3B3 CALC SHIMANOUCHI ATCT A -275.21+/- 4.91 KJ HF298=-261.5 KJ HF0=-246.7 KJ REF=ZACHARIAH, WESTMORELAND, BURGESS, TSANG & MELIUS JPC 100,(1996),8737-8747 CP @ 6000 K 0.58% C2H5F ATcT /A G B 48.05950 6.18081698E+00 1.35890229E-02 -4.87040213E-06 7.84862029E-10 -4.69209214E-14 -3.61552597E+04 -7.96594699E+00 4.00577312E+00 -3.11043983E-04 5.57188865E-05 -7.28404563E-08 2.90642195E-11 -3.46425104E+04 7.92813391E+00 -3.30999662E+04 C2H5I ETHYL-IODIDE 1 1 3.01101 24.4525 26.4039 0.5225 3 7 1126.2 CM-1 3024,2924,2979,2929,2884,1454,1444,1393,1378,1218, 1077,992,962(2),741,525,510,262 BURCAT PM3 CALC KASUYA J. PHYS. SOC JAP. 15,(1960),296. IR WEBBOOK; FROM SHEPPARD JCP 17,(1949), 79-83. ATCT A +8.25 KJ -7.047+/-0.56 KJ HF298=-8.37 KJ REF=STULL WESTRUM SINKE 1969 CP @ 6000 K 0.51% C2H5I ATcT /A G B 155.96557 7.97461860E+00 1.28549646E-02 -4.59993101E-06 7.40450718E-10 -4.42307467E-14 -4.37826965E+03 -1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05 -3.10554440E-08 1.46462936E-11 -2.52381380E+03 1.49681231E+01 -8.47554456E+02 C2H5NO2 NITRO-ETHANE 1 7.4804 19.8289 26.2826 (NO2)=5.97 (CH3)=0.51666 2 3 0.08 KCAL/MOLE 3.5 KCAL/MOLE 3003,(2961),2956,(2929),2754,1582,1561,(1465),1460, (1447),1400,1386,1252,1141,1117,996,881,774,(639,591,501,286). MELIUS DATABASE 1988 D74B -24.8 KCAL CP @ 1300 K 0.64% NITROETHANE T 04/98 G B 75.06724 9.21849299E+00 1.62001532E-02 -5.98159944E-06 9.81277173E-10 -5.93455530E-14 -1.68676292E+04 -2.07232926E+01 3.37137598E+00 1.37914267E-02 3.84687528E-05 -6.02380553E-08 2.49654782E-11 -1.43330647E+04 1.40009494E+01 -1.24822894E+04 C2H5N3 ETHYL AZIDE 1 1 6.1562 25.6515 29.3530 (CH3)=0.52082 (N3)=4.17776 3 2 5533 CM-1 3186 CM-1 3143,3132,3117,3055,3043,2257,1537,1522,1520,1438,1400,1345,1301,1172,1105, 1005,856,808,663,576,400,282 BURCAT G3B3 CALC 68.689 KJ 63.784 KJ HF298=64.5 KCAL REF=G2 CALC ROGERS & MCLAFFERTY JCP 103(18),(1995),8302 CP @ 6000 K 0.69% C2H5N3 EthylAzyd A 12/04 G B 71.08132 8.45447539E+00 1.82737204E-02 -6.90153724E-06 1.13973210E-09 -6.90183206E-14 2.79139524E+04 -1.89068556E+01 3.12866430E+00 1.66008875E-02 3.04096708E-05 -4.97574008E-08 2.05155505E-11 3.02464801E+04 1.27193417E+01 3.20971718E+04 C2H5ONO2 ETHYL NITRATE 1 9.9190168 32.356995 36.4527 (NO2)=5.96 (CH3)=0.5166 2 3 9.1 KCAL/MOLE 3.5 KCAL 3003,2959,2946,2933,2877,1703,1481,1468,1455,1427, 1403,1355,1296,1172,1086,1066,968,878,815,790,692,589,396,342,207. MELIUS DATABASE 1988 P73BN GRAY, PRATT & LARKIN J. CHEM. SOC (1956),210 -37.04 KCAL CP @ 1300 K 0.65% ETHYL-NITRATE T 05/98 G B 91.06664 1.21360953E+01 1.70091385E-02 -6.43739515E-06 1.07219880E-09 -6.54950920E-14 -2.41902070E+04 -3.71640527E+01 3.75721604E+00 1.93623098E-02 3.87534117E-05 -6.64089530E-08 2.82505579E-11 -2.08444383E+04 1.11813240E+01 -1.86391453E+04 C2H5O ETHYL-OXIDE RAD (CH3CH2O) 1 2 355 2.1281 2.3996 8.8117 8.1338 9.9060 9.4591 0.4303 0.4375 3 3 737.5 CM-1 1029.5 CM-1 3015,3004,2937,2824, 2790,1468,1458,1378,1360,1321,1206,1064,1046,872,856,475,406 3040,3028,2951, 2866,2850,1514,1471,1445,1356,1268,1216,1107,934,912,874,577,369,(249 DETURI & ERVIN JPC 103 (1999),6911 FOR HF298 AND G3MP2B3 CALCULATIONS FOR THE VIBRATIONS AND MOMENTS OF INERTIA. RUSCIC ET AL JPCRD 2003. . -0.2+/-4.0 KJ -13.6+/-4.0 KJ @ 6000 K 0.61 % C2H5O* RADICAL IU 2/03 G B 45.06050 0.66889982E+01 0.13125676E-01 -0.47038840E-05 0.75858552E-09 -0.45413306E-13 -0.47457832E+04 -0.96983755E+01 0.43074268E+01 0.64147205E-02 0.31139714E-04 -0.43314083E-07 0.17276184E-10 -0.34027524E+04 0.59025837E+01 -0.16357022E+04 C2H5O (CH2CH2OH) RADICAL 1 2 2.1001 8.6720 10.0014 (CH2)=0.79 (OH)=2 (CH2)=2 201 3000. CAL. 3705,3093,2985,2855,2811,15001,1458,1409,1254,1223,1102,1042,951,853,433,376, 273,155 CHEM3D IR(OH) BURCAT, MILLER & GARDINER YAMADA, BOZZELLI, LAY JPC A 103 (1999),7646 VIB BOZZELLI JCP 105,(2001),9543 5.70+/-0.85 KCAL CP @ 6000 K 0.48 % CH2CH2OH Radical T 12/01 G C 45.06110 7.02824536E+00 1.20037746E-02 -4.21306455E-06 6.69471213E-10 -3.96371893E-14 -5.92493321E+03 -9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 -4.26953487E-08 1.78878934E-11 -4.71446256E+03 6.38921206E+00 -2.86833500E+03 C2H5O (CH3CHOH) RADICAL 1 2 1.8971 8.9667 10.2405 (CH3)=3 (OH)=1 1158. CM-1 70.3 CM-1 3734,3203,3164,3027,2956,1519,1459,1425,1327, 1213,1072,1037,923,612,407. JANOSCHEK & ROSSI INT.J. CHEM. KINET 36 (2004),661 -54.03+/-4.0 KJ HF298=-13.34+/-.85 KCAL REF=BOZZELLI ET AL JCP 105,(2001),9543; HF298=-5.0 KCAL REF= BENSON. CP @ 6000 K 0.48% CH3*CHOH RADICAL T 10/04 G B 45.06050 6.35842302E+00 1.24356276E-02 -4.33096839E-06 6.84530381E-10 -4.03713238E-14 -9.37900432E+03 -6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 -4.91943637E-08 2.01183723E-11 -8.20503939E+03 8.01675700E+00 -6.49827831E+03 C2H5O CH2-O-CH3 RAD 1 2 1.7787 7.8857 9.0727 (CH2)=0.30289 (CH3)=0.47197 2 3 700 CM-1 951 CM-1 3262,3155,3112,3079,3020,1530,1521,1515,1479,1301,1264,1183,1151, 976,678,431 JANOSHCEK ROSSI 36 (2004), 14.08 KJ 0.98 KJ HF298=-2 KCAL REF=BENSON; HF298=-2.8+/-1.2 KCAL REF=MACMILLEN GOLDEN 1982; HF298=-1.2 KCAL REF=NIST 94 CP @ 6000 K 0.52 % C2H5O CH3-O-CH2 A 10/04 G B 45.06050 5.94067593E+00 1.29906358E-02 -4.56921036E-06 7.26888932E-10 -4.30599587E-14 -2.58503562E+03 -4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 -2.74538336E-08 1.06521135E-11 -1.70629244E+03 5.06122980E+00 1.15460803E+02 C2H5O2CL ALFA-CHLORO-PEROXYETHANE CH3CHCLO-OH 3 39.142 24.814 16.91 (C-C)=0.511373 (C-O)=4.14245 (O-O)=0.144446 (C-C)=1490. CM-1 (C-O)=1479.46 CM-1 (O-O)=2427.3 CM-1 3652,3019,2989,2977,2909, 1469,1464,1428,1416,1359,1300,1167,1122,1068,1009,890,632,518,430,316,305 LAY ET AL JPC 100,(1996),8240 -50.9 KCAL CP @ 6000 K 0.6% C2H5O2CL T 01/97 G B 96.51320 1.15961106E+01 1.46988166E-02 -5.56315884E-06 9.24997440E-10 -5.64231971E-14 -3.06724523E+04 -3.20337220E+01 3.19878206E+00 2.50806853E-02 1.51506919E-05 -4.08074392E-08 1.89776224E-11 -2.77443750E+04 1.43864750E+01 -2.56137283E+04 C2H5OO PEROXYETHYL RADICAL 2 2.4505 18.5705 19.984 2955,2936,2934,2901,2874,1493,1467,1454,1410,1371,1259,1152,1145,1129,1006, 860,786,491,300,231,91.9 MELIUS MP4 A40 1988 ATKINSON ET. AL, JPCRD 28 (1999),191 -6.86 KCAL HF298= -2.32 KCAL REF=MELIUS 1988 HF298=-4. KCAL REF=NIST 1994 ESTIMATE CP @ 1300 K 0.58% C2H5OO PEROXYETH T 08/00 G C 61.06050 8.05957692E+00 1.52921019E-02 -5.54442603E-06 9.00496195E-10 -5.41302799E-14 -7.31028500E+03 -1.59992904E+01 5.21694144E+00 1.24160003E-04 6.15529492E-05 -7.94505636E-08 3.12101317E-11 -5.41455775E+03 4.22381533E+00 -3.45206633E+03 C2H6 ETHANE 6 1 1.0481 V0 4.22486 .26203 3 2954,1388,995,2896,1379,2969(2),1468(2),1190(2),2985(2), 1469(2),822(2) CHAO WILHOIT & ZWOLINSKI JPCRD 2,(1973), 427 -83.863 KJ HF298=-83.791 +/-0.20 KJ REF=ATCT A CP @ 6000K 0.63% C2H6 g 8/88 G B 30.06904 4.04666411E+00 1.53538802E-02 -5.47039485E-06 8.77826544E-10 -5.23167531E-14 -1.24473499E+04 -9.68698313E-01 4.29142572E+00 -5.50154901E-03 5.99438458E-05 -7.08466469E-08 2.68685836E-11 -1.15222056E+04 2.66678994E+00 -1.00849652E+04 (CH3)2N DIMETHYLAZIDE DIMETHYL-AMIDOGEN RADICAL 2 2 2.1047 8.6639 9.7229 0.48229 3 1253 3118(2),3006, 2998,2968,2957,1522,1518,1501,1493,1444,1420,1222,1219,1034,1025,938,919,433 . . 177.58 KJ 159.854 KJ CP @ 6000 K 0.55% CH3-N*-CH3 A 09/04 G B 44.07578 6.51948001E+00 1.52842778E-02 -5.42514086E-06 8.68466302E-10 -5.16752360E-14 1.60207871E+04 -1.03264216E+01 4.35206979E+00 2.20630039E-03 5.25356947E-05 -6.99538040E-08 2.80551471E-11 1.74911105E+04 5.32379524E+00 1.92258959E+04 C2H6N METHYL-METHYLEN-AMINE RADICAL *CH2-NH-CH3 1 2 1.9758 8.6300 9.0053 (CH3)=0.46839 (CH2)=0.30207 3 2 1253. CM-1 1253. CM-1 3550,3249,3143,3128,3084,2993,1556,1525,1513,1493, 1467,1304,1261,1149,1053,973,722,675,392 JANOSCHEK & ROSSI INT. J. CHEM KIN. 36,(2004), 174.070 KJ 156.58 KJ CP @ 6000 K 0.48% CH2-NH-CH3 A 09/04 G B 44.07578 6.97606586E+00 1.44632740E-02 -5.03598536E-06 7.95670852E-10 -4.69087405E-14 1.56142819E+04 -1.14299775E+01 3.14378173E+00 1.40061918E-02 2.35060038E-05 -4.17414861E-08 1.82376254E-11 1.71384932E+04 1.08365098E+01 1.88321380E+04 C2H6N2 AZOMETHANE (CH3NNCH3) 1 2.063 19.082 20.029 0.425 2989,2926,1583,1437,1381,1179,919,591,2977, 1416,1027,2981,1440,1111,312,2988,2925,1447,1384,1112,1008,353,(2148222 PAMIDIMUKKALA, ROGERS & SKINNER . . 35.54 KCAL CP @ 1300. 0.9% C2H6N2 T 8/81 G B 58.08280 0.81902246E 01 0.15981115E-01 -0.53652748E-05 0.79098639E-09 -0.41925359E-13 0.13938773E 05 -0.18192831E 02 0.34860029E 01 0.18514410E-01 0.86240079E-05 -0.17172741E-07 0.61034997E-11 0.15975109E 05 0.92264036E 01 0.17884533E 05 C2H6N2O2 N-METHYL N-NITROMETHANAMINE (CH3)2N-NO2 2 11752E-117 (CH3)=0.59 (NO2)=3.94 (CH3)=3 (NO2)=2 (NO2)=2800 CM-1 (CH3)=1050 CM-1 3033(2),2948(2),2993(2),1528,1462,1456,1454,1450,1441, 1411,1304,1292,1248,1144,1110,1050,1023,838,762,626,619,427,350,225 DOROFEEVA & TOLMACH THERMOCHIM ACTA 240,(1994),47-66 . -4.8 KJ CP @ 1300 K 0.60 % (CH3)2N-NO2 T 10/99 G B 90.08192 1.24703937E+01 1.86034893E-02 -6.89301702E-06 1.13154966E-09 -6.84339128E-14 -6.24684007E+03 -3.95039089E+01 4.22510053E+00 2.24381715E-02 3.20605902E-05 -5.84889497E-08 2.50090693E-11 -3.01379947E+03 7.74519704E+00 -5.77304014E+02 C2H5OH LIQUID ETHANOL (L)DATA FROM TRC 12/84 -277.51 KJ HF298=-277.007 +/-0.25 KJ REF=ATCT A C2H5OH(L) P 12/84 C B 46.06844 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.56212501E+00 6.05917882E-02 -4.59385998E-04 1.40542149E-06 -1.08065385E-09 -3.65331092E+04 -3.17590773E+01 -3.33765910E+04 C2H6O ETHANOL (C2H5OH) 3 1 218.459 233.455E-117 CH3=1166. CH3=1331 3659,2985,2939,2900,1460,1430,1395, 1320,1245,1055,1026,883,422,2887(2),1460,1270,1117,801 3675,2985,2939,2900,1460(2),1430,1395,1320,1245,1055,1026, 887,596,2887(2)1270,1070,801 CHAO, HALL, MARSH & WILHOIT JPCRD 15 (1986),1369. -234.95 KJ HF298=-234.607+/-0.28 KJ REF=ATCT A C2H5OH L 8/88 G B 46.06904 0.65624365E+01 0.15204222E-01 -0.53896795E-05 0.86225011E-09 -0.51289787E-13 -0.31525621E+05 -0.94730202E+01 0.48586957E+01 -0.37401726E-02 0.69555378E-04 -0.88654796E-07 0.35168835E-10 -0.29996132E+05 0.48018545E+01 -0.28257829E+05 C2H6O DIMETHYL-ETHER 2 170.493 0.4291 3 903.4 CAL 2999(2),2935,2920,2820(2),1485,1467,1463,1459,1449,1432,1250, 1179,1178,1148,1104,931,424 CHAO, HALL, MARSH & WILHOIT JPCRD 15, (1986),1369 ATCT A -184.05 KJ -183.935+/-0.46 KJ CH3OCH3 L 9/88 G B 46.06904 0.56483880E+01 0.16338220E-01 -0.58680268E-05 0.94683462E-09 -0.56650169E-13 -0.25100722E+05 -0.59623267E+01 0.53055789E+01 -0.21421160E-02 0.53085949E-04 -0.62313044E-07 0.23072397E-10 -0.23979910E+05 0.71342649E+00 -0.22136501E+05 C2H6O2 PEROXYETHANE C2H5O-OH 1 1 21.607 20.135 2.7509 (CH3)=0.49484 (C2H5)=2.859 (OH)=0.1428 3 1 1 (CH3)=1143.7 CM-1 (C2O5)=1479.46 CM-1 (OH)=2427.3 CM-1 3661, 2966,2955,2936,2898,2892,1484,1481,1466,1423,1405,1383,1263,1174,1153,1087,1002, 868,804,481,293 LAY ET AL JPC 100,(1996),8240 -41.5 KCAL CP @ 6000 K 0.6% C2H6O2 T 10/96 G B 62.06844 9.99511555E+00 1.47311626E-02 -5.30621235E-06 8.58442516E-10 -5.14814807E-14 -2.53850722E+04 -2.53504050E+01 4.37310002E+00 1.04422436E-02 4.63854723E-05 -7.02772770E-08 2.93034879E-11 -2.29362227E+04 8.30134323E+00 -2.08834916E+04 C2H6O2 DIMETHYL PEROXIDE CH3-O-O-CH3 2 1 1123.E-117 (CH3)=0.4910 (CH3O-)=1.5928 3 1 2081 1052.2 900 225.5 CM-1 2945,2917,2900,1487,1474,1433(2), 1198,1165,1020,786,448,3000,2965,2818,1483,1430,1119,1112,1032,376 DOROFEEVA ET AL JPCRD 30,(2001),475 CALCULATED FROM ORIGINAL TABLES + NASA EXTESION. -106.5 KJ -125.5 +/-5.0 KJ CP @ 2500 K 0.53% C2H6O2 T 8/03 G B 62.06784 7.59782714E+00 1.74427831E-02 -6.37185354E-06 1.03573213E-09 -6.20934305E-14 -1.86722111E+04 -1.25718099E+01 5.18445635E+00 7.41530799E-03 4.06423876E-05 -5.56242513E-08 2.20244947E-11 -1.71688382E+04 3.98453355E+00 -1.50339587E+04 C2H5SH ETHANETHIOL DATA FROM STULL WESTRUM & SINKE 1969, EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -11.02 KCAL H-HREF @ 300 K *6.7%* C2H6S T 4/93 G B 62.13564 0.64687045E+01 0.16391622E-01 -0.60377275E-05 0.10524727E-08 -0.70286890E-13 -0.86436726E+04 -0.69816273E+01 0.21847425E+01 0.24139946E-01 -0.54359062E-05 -0.71826248E-08 0.40986272E-11 -0.72094881E+04 0.16264503E+02 -0.55454477E+04 C2H6S DIMETHYL SULFIDE CH3-S-CH3 DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -8.97 KCAL H-HREF @ 300 K *6.4%* C2H6S (CH3SCH3) T 4/93 G B 62.13564 0.61189311E+01 0.16882055E-01 -0.63478415E-05 0.11172322E-08 -0.74890322E-13 -0.74615078E+04 -0.61902955E+01 0.19139966E+01 0.29420442E-01 -0.24128528E-04 0.15495718E-07 -0.50061422E-11 -0.62072425E+04 0.15648303E+02 -0.45138535E+04 C2H6S2 DIMETHYL DISULFIDE CH3-S-S-CH3 DATA FROM STULL WESTRUM & SINKE EXTRAPO- LATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -5.77 KCAL H-HREF @ 300 K *7.8%* C2H6S2 T 4/93 G B 94.20164 0.91856110E+01 0.17160184E-01 -0.66808919E-05 0.12071229E-08 -0.82458844E-13 -0.69404925E+04 -0.17999496E+02 0.51094624E+01 0.20928434E-01 0.43660805E-05 -0.17144491E-07 0.75300808E-11 -0.53653977E+04 0.50798739E+01 -0.29035602E+04 C2H7N DIMETHYLAMIN CH3-NH-CH3 2 1 2.4308 9.0358 10.2300 0.48178 3 1253. 3494,3117(2),3069(2), 2947,2939,1548,1543,1526,1513,1497(2),1467,1284,1203,1183,1112,1045,955,792,387 BURCAT G3B3 CALC. 6.501 KJ -15.259 KJ HF298=-19+/-2 KJ REF=COX & PILCHER 1970; HF298=-18.4+/-0.5 KJ REF=PEDLEY & REELANCE 1977; HF298=-20.92 KJ REF=NIST 94; V(3) SEE EAST & RADOM JCP106,(1997),6655 CP @ 6000 K 0.57% CH3-NH-CH3 A 09/04 G B 45.08372 6.04266054E+00 1.81505461E-02 -6.40296907E-06 1.02080428E-09 -6.05674188E-14 -5.07188602E+03 -8.95081700E+00 4.84262853E+00 -2.23650748E-03 6.82702875E-05 -8.54283982E-08 3.33024641E-11 -3.62971842E+03 2.86477868E+00 -1.83523118E+03 (CH3)2N-NH* UNSYMETRICAL DIMETHYL HYDRAZINE RADICAL 2 2 8.5287 9.4466 16.6828 (CH3)=0.50137 (NH)=0.162277 3 2 1049 CM-1 3778 CM-1 3371,3170,3130,3099,3089,3004,2991, 1545,1530,1517,1504,1490,1478,1456,1376,1211,1173,1136,1114,1058,840,548,492,416 G3B3 CALC. 232.276 KJ 207.685 KJ HF298=40.2+/-2. KCAL REF=BOZZELLI & RITTER CP @ 6000 K 0.64% (CH3)2N-NH* A 10/04 G B 59.09046 7.94121637E+00 1.96086909E-02 -7.11650271E-06 1.15466458E-09 -6.93050294E-14 2.09691279E+04 -1.71912552E+01 3.09064932E+00 1.73629496E-02 3.01166251E-05 -4.98285239E-08 2.07770639E-11 2.31080463E+04 1.17272562E+01 2.49786689E+04 CH3NH-NHCH3 SYMETRICAL DIMETHYL HYDRAZINE 4 4.593949 17.1057 18.565859 0.488 1.53152 3 2 3778 CM-1 1049 CM-1 3378,3294,2948,2936,2902,2900,2827,2799,1508.5,1491,1474,1471, 1465,1457,1432,1421,1222.5,1190,1157,1119,1113,1011,900.5,863,757,442,404 C. MELIUS BAC/MP4 CALCULATIONS, PRIVATE COMMUNICATION 22.584+/-1.8 KCAL CP @ 1300 K 0.65% C2H8N2 SYM T 7/93 G B 60.09900 0.80414886E+01 0.21261224E-01 -0.77211118E-05 0.12549260E-08 -0.75477198E-13 0.70952651E+04 -0.19466398E+02 0.52268579E+01 0.75034124E-03 0.75377281E-04 -0.95913660E-07 0.37320229E-10 0.92788780E+04 0.19786705E+01 0.11364645E+05 (CH3)2N-NH2 UNSYMETRICAL DIMETHYL HYDRAZINE 18 1 14.95E-115 (CH3)=0.503 (NH2)=0.303 (CH3)=4.69 KCAL (NH2)=3. KCAL 3338,3315,2980(2),2961(2),2816,2777,1587,1464(2),1449(2),1402(2),1319,1246, 1215,1144,1060,1032,966,908,808,459,441,411 J.R. DURIG & W.C. HARRIS J. CHEM. PHYS. 51 (1969), 4457. 53.33 KJ CP @ 6000 K 0.30% C2H8N2 UNSYM T 09/91 G B 60.09900 0.95884921E+01 0.20043079E-01 -0.71185025E-05 0.11401487E-08 -0.67870741E-13 0.18116417E+04 -0.25995709E+02 0.30395710E+01 0.22043065E-01 0.30487429E-04 -0.57055204E-07 0.25070487E-10 0.43464264E+04 0.11553546E+02 0.64008583E+04 CCN RADICAL 1 1 1 1 1 2 2 4 2 2 40.34 21259.20 22413.25 26661.73 0.398 0.398 0.414 0.405 0.413 1923,324(2),1051 1923,324(2),1051 1771,451(2),1242 1771,445(2),1242 1859,470(2),1257 JACOX 98 ATCT A 679.07+/-6.23 KJ HF298=604.85+/-20 KJ REF=GURVICH 91; HF298=584.51 REF=JANAF 66 CP @ 1300 K 0.34% CCN Radical ATcT /A G B 38.02814 5.51786423E+00 1.95500288E-03 -7.53385165E-07 1.27744269E-10 -7.82860791E-15 7.97839404E+04 -3.83516102E+00 3.40722586E+00 9.44213617E-03 -1.30137091E-05 1.06894447E-08 -3.68570001E-12 8.03329359E+04 6.78654202E+00 8.16728827E+04 CNC RADICAL 2 2 2 2 26.41 6.173 6.173 1100,157.4,1453,275.9 1100,270.4,1453,484.6 GURVICH 91 ATCT A 675.85+/-5.89 KJ HF298=654.94+/-40 KJ REF=GURVICH 91; HF298=472.79 KJ REF=JANAF 70 CP @ 1300 K 0.30% CNC Radical ATcT /A G B 38.02814 5.93219820E+00 1.57955995E-03 -6.12495852E-07 1.03897382E-10 -6.43334740E-15 7.92421706E+04 -6.60234593E+00 3.98662721E+00 5.23128299E-03 -6.00388565E-07 -3.37882585E-09 1.75803055E-12 7.98756324E+04 3.89919746E+00 8.12856079E+04 C2NO CYANOOXOMETHYL RADICAL OC*CN 0 STATWT=2 15500. 183 E-117 2249,1703,909,488,174,233 DOROFEEVA ET AL JPCRD 30 (2001),475. . 207.2+/-10.0 KJ 210.0 +/-10.0 KJ CP @ 1300 K 0.40% C2NO OC*CN RAD g /01 G B 54.02754 6.73206516E+00 3.16535587E-03 -1.21983158E-06 2.11386461E-10 -1.32957980E-14 2.29243121E+04 -6.22708465E+00 4.17831827E+00 1.30289906E-02 -1.93104852E-05 1.71821589E-08 -6.20330248E-12 2.35717677E+04 6.48584348E+00 2.52570506E+04 C2NO2 NITROACETYLENE RADICAL *CC-NO2 C2N2 DICYANOGEN NC-CN CALCULATED FROM ORIGINAL GURVICH 79 TABLES ATCT A 309.28+/-1.03 KJ HF298=309.1+/-0.8 KJ REF=GURVICH 79 CP @ 1300 K 0.40% C2N2 Dicyanogen ATcT /A G A 52.03488 6.70549520E+00 3.64271185E-03 -1.30939702E-06 2.16421413E-10 -1.31193815E-14 3.48824335E+04 -1.04803146E+01 2.32928126E+00 2.61540993E-02 -4.90009889E-05 4.61923035E-08 -1.64325831E-11 3.56900732E+04 9.86348075E+00 3.71976220E+04 C2(NO2)2 DINITROACETHYLENE NO2-CC-NO2 2 1 12.8841 95.4463 95.4591 3.2220 2 1753 CM-1 2334,1644(2),1380,1378,1072,867,748(2),697, 602(2),366,272(2),101(2) BURCAT JPCRD, 28 (1999),63-130] ONE ROTOR ONLY. BURCAT G3B3 CALC 356.25 KJ 349.05 KJ HF298=152 KJ EST REF=THERGAS CP @ 1300 K 0.42% C2(NO2)2 A 1/05 G 116.03248 1.49179250E+01 6.67809195E-03 -2.60703718E-06 4.39898434E-10 -2.70718721E-14 3.63490468E+04 -4.64070026E+01 3.67763481E+00 3.74702265E-02 -3.06683850E-05 7.87653935E-09 1.04579070E-12 3.94733196E+04 1.17296150E+01 4.19803471E+04 C2(NO2)4 TETRANITROETHYLENE 4 1 87.6957 115.3279 177.3303 5.84 2 1763 1713,1707,1696,1684,1672, 1410,1392,1355,1346,1138,987,953,866,805,802,769,755,726,678,608,550,541,424, 406,346,250,242,208,188.6,157,153.4,109.5 *** HF298=20.58 KCAL REF=MOPAC 2000 PM3 CP @ 1300 K 0.47%. C2( 4 C2N6O12 HEXANITROETHANE C2(NO2)6 6 6364500.E-117 (NO2)=59.6 -NO2=2800 CM-1 -C(NO2)3=1000 CM-1 1627,1353, 1143,858,375,335,113,1630(2),1268(2),1003(2),665(2),391(4),238(2),103(2),1621, 1333,888,582,376,240,1639(2),1285(2),820(2),633(2),383(2),347(2),155(2),92(2), 642,774 OLGA DOROFEEVA UNPUBLISHED RESULTS 1999 PEPEKIN MIROSHICHENKO, LEBEDEV, ASPIN RUS J. PHYS. CHEM. ENG. TRANS. 42, (1968),1583-1584 179.+/-5.9 KJ CP @ 1200 K 0.58% Hexanitroethane T 11/99 G C 300.05524 4.21870612E+01 1.23800129E-02 -5.52306964E-06 1.00910711E-09 -6.53407906E-14 5.66970453E+03 -1.69918944E+02 1.06751275E+01 1.00230936E-01 -1.00773651E-04 5.18003948E-08 -1.19450365E-11 1.46844877E+04 -6.42835467E+00 2.15286289E+04 C2O 1 1 1 1 3 2 1 6 5310. 8190. 11651. 0.385 0.385 0.385 0.407 1971,379.53(2),1063 1950,379.53(2),1063 2010,379.53(2),1063 2046,594.75(2),1284 JACOX 98 GURVICH 91 287.0 KJ 291.04+/-12 KJ HF298=286.6 KJ REF=JANAF CP @ 1200 K 0.23% C2O g 8/00 G B 40.02080 5.42468378E+00 1.85393945E-03 -5.17932956E-07 6.77646230E-11 -3.53315237E-15 3.31537194E+04 -3.69608405E+00 2.86278214E+00 1.19701204E-02 -1.80851222E-05 1.52777730E-08 -5.20063163E-12 3.37501779E+04 8.89759099E+00 3.50037063E+04 C2S2 DICARBON DISULFIDE S=C=C=S FROM ORIGINAL TRC(6/01) DATA TO 2000 EXTRAPO- LATED USING WILHOIT'S POLYNOMIALS TO 6000. 373.8 KJ 376.66 KJ CP @ 5500 K 0.40% C2S2 g 6/01 G D 88.15340 7.55839728E+00 3.57346918E-03 -1.44439554E-06 2.47666128E-10 -1.53533628E-14 4.26904697E+04 -1.15835580E+01 2.93494482E+00 2.52355574E-02 -4.45369876E-05 4.04727658E-08 -1.41864967E-11 4.36250292E+04 1.03727472E+01 4.53015271E+04 C3 CALCULATED FROM TSIV TABLES 1979 831 839.96 KJ CP @ 6000 K 0.66% C3 RUS 79 G B 36.03210 0.48035776E+01 0.21451125E-02 -0.10729208E-05 0.26073528E-09 -0.20163197E-13 0.99396542E+05 0.38936985E+00 0.54328396E+01 -0.44675438E-02 0.14932148E-04 -0.14795314E-07 0.50142111E-11 0.99495722E+05 -0.15872071E+01 0.10102201E+06 C3D4 CYCLOPROPENE-D4 2 1 3.861 4.9423 7.826 2435,2142,1548,1147,1023,639,749,640,2313,885,863(2),637,2262,424 BURCAT(1982) . 63.0 KCAL CP @ 1300 K 0.79 % C3D4 T 2/82 G B 44.0894 0.89251080E+01 0.92740692E-02 -0.33307069E-05 0.52548144E-09 -0.30162352E-13 0.27717801E+05 -0.24771932E+02 0.87993717E+00 0.25426447E-01 -0.47690091E-05 -0.14818401E-07 0.86449008E-11 0.30267191E+05 0.18314783E+02 0.31592361E+05 C3D6 CYCLOPROPANE-D6 6 1 8.75747 6.0672 2236, 1274,956,800,870,2336,614,2211(2),1072(2),855(2),717(2),2329(2),940(2),528(2) DUNCAN & BURNS . . C3H6 32.85 KJ @ 1300 K 0.85 % C3D6 T 12/81 G B 48.1176 0.10402956E+02 0.12471735E-01 -0.44642438E-05 0.70182371E-09 -0.40115975E-13 -0.77593262E+03 -0.35093755E+02 -0.79611647E+00 0.35631880E-01 -0.75448597E-05 -0.20582778E-07 0.12364153E-10 0.27102590E+04 0.24640681E+02 0.39509243E+04 C3F RADICAL 1 2 0.4623 18.3231 18.7854 1989, 1481,984,528,207.6,201.3 BURCAT G3B3 CALC 559.052 KJ 564.96+/-8. KJ HF298=565.68 KJ HF0=559.32 KJ REF=BAUSCHLICHER & RICCA JPC A 104,(2000), 4581. CP @ 1300 K 0.39% C3F Radical CC A 7/05 G B 55.03050 7.03171830E+00 2.90941364E-03 -1.10990795E-06 1.86328934E-10 -1.14568532E-14 6.54694442E+04 -8.15279504E+00 4.38610072E+00 1.00099976E-02 -9.11997924E-06 5.33167678E-09 -1.60169978E-12 6.62665052E+04 5.70938026E+00 6.79483400E+04 C3F3 PERFLUOROPROPARGYL RADICAL FC=C=CF2 1 2 7.8325 50.2709 57.3421 2046,1588,1305,1110,792,563,519,488,400,338,161,105 -32.13 KCAL HF298=-31.94 KCAL HF0=-32.32 KCAL REF=BAUSCHLICHER RICCA JPC A 104 (2000),4581 CP @ 1300 K 0.43% C3F3 A 12/04 G B 93.02731 1.12378484E+01 4.72022510E-03 -1.81319626E-06 3.05774873E-10 -1.88599788E-14 -2.02557682E+04 -2.73469146E+01 2.76396544E+00 3.57836163E-02 -5.06266174E-05 3.86565828E-08 -1.21457550E-11 -1.82047635E+04 1.47800354E+01 -1.61668418E+04 C3F3 PERFLUOROPROPYNYL RADICAL CF3CC* 3 2 14.9388 27.3321 27.3330 2284,1246,1202(2),814,569(2),537,408(2),120.5(2) BURCAT G3B3 CALC. -79.61 KCAL -18.90 KCAL HF298=-108.49 HF0=-108.16+/-4.4 KJ REF=ZHANG JOC 63,(1998),3591 CBS-4 METHOD CP @ 1300 0.39% C3F3 PerfluoroP A 3/05 G B 93.02731 1.13343476E+01 4.59574371E-03 -1.75919317E-06 2.96031787E-10 -1.82334031E-14 -1.36485761E+04 -2.95107171E+01 2.43391095E+00 3.54454173E-02 -4.51718459E-05 2.97572187E-08 -8.01600457E-12 -1.14678345E+04 1.50070211E+01 -9.51079498E+03 C3F4 PERFLUOROALLENE F2C=C=CF2 2 1 14.7610 67.9178 67.9238 2151,1600,1279(2),1058,736,628(2),573,551(2),389,152,90(2) BURCAT G3B3 CALC -551.95 KJ -553.71 KJ HF298=-132.34 KCAL REF=BAUSCHLICHER & RICCA JPC A 104 (2000),4581 CP @ 1300 K 0.42% C3F4 PerfluoroA A 12/04 G B 112.02571 1.31232153E+01 5.83382768E-03 -2.24315688E-06 3.78529136E-10 -2.33580739E-14 -7.14789913E+04 -3.76087467E+01 2.39178498E+00 4.14799223E-02 -4.99529342E-05 3.11694452E-08 -8.01916112E-12 -6.87659176E+04 1.64654537E+01 -6.65926743E+04 C3F5 PENTAFLUOROALLYL RADICAL F2C=CF-C*F2 -726.13 KJ -728.48 KJ C3F6 HEXAFLUORO PROPENE 33.2512 67.0866 85.5099 9.6027 3 1595 CM-1 1851,1415,1356,1238,1231, 1201,1047,765,651,637,597,550,505,456,368,359,251,237,180,120 RUSCIC & BURCAT AS IN C2F6] BURCAT G3B3 CALC -1150.95 KJ -1157.05 KJ HF298=-1151.7 KJ REF=PAPINA KOLESOV GOLOVANOVA RUSS JPC 61,(1987),1168 EXP SPECTRA=NIELSEN CLAASSEN & SMITH JCP,20, (1952),1916;HF298=-268.9 KCAL REF=NIST 94 CP @ 1300 K 0.40% C3F6 CF2=CF-CF3 A 11/04 G B 150.02252 1.87296098E+01 5.74055067E-03 -2.31302367E-06 4.01017749E-10 -2.51741915E-14 -1.46123551E+05 -6.59853551E+01 2.35781302E+00 5.80498289E-02 -6.67557556E-05 3.68109988E-08 -7.92990472E-12 -1.41947032E+05 1.68586208E+01 -1.39184698E+05 C3F7 RADICAL CF3CF*CF3 18 2 38.9352 80.40703 91.12589 1393,1370,1290,1243,1238,1204,1182,969,769,687,684,598,534,522,492,443,335, 311,286.5,241,167,132,50.3,16.8 MELIUS DATABASE 1987 AB1W -321.91 KCAL HF298=-332.41 KCAL REF=BAUCHLICHER & RICCA JPC A 104,(2000),4581-85 CP @ 1300 K 0.40% C3F7 CF3CF*CF3 M T 12/99 G C 169.02092 2.05301132E+01 7.60062764E-03 -2.96491015E-06 5.04882378E-10 -3.13452721E-14 -1.69702083E+05 -7.19281430E+01 3.14241614E+00 6.03443070E-02 -6.17598017E-05 2.79379580E-08 -4.02551172E-12 -1.65147364E+05 1.66897624E+01 -1.62020670E+05 C3F8 OCTAFLUOROPROPANE (FC-218) 18 DOMALSKI & HEARING JPCRD 22 (1993), P. 1065. -1760.12 KJ C3F8 FC-218 T 1/94 G D 188.02023 0.23380508E+02 0.71509045E-02 -0.30004329E-05 0.55566723E-09 -0.37865981E-13 -0.22034342E+06 -0.89673706E+02 0.16732611E+01 0.72542284E-01 -0.70291850E-04 0.25054365E-07 -0.94876882E-12 -0.21484389E+06 0.20590469E+02 -0.21169268E+06 C3H RAD CC-CH 1 4 3 0 STATWT=2 19187 STATWT=2 20538. STATWT=2 0.0353 0.0353 0.0353 7.5023 7.5023 7.5023 7.5376 7.5376 7.5376 3238,1825,1167,467, 2800,1836,1091,881,460(2) 2800,1836,1091,784,493(2) BURCAT G3B3 CALC; VIBRATIONS FROM JACOX (WEBBOOK 2005) AND G3B3 CALC[] DUFF & BAUER LOS ALAMOS REP 2556 1961; SPANGENBERG & BORGER Z.PHYS. CHEM (LEIPZIG) 255,(1974),1; ESTIMATED FROM C2H C4H AND C6H BY KIEFER ET AL COMB. SCI TECHNOL 82,(1992),101 170.67 KCAL 127.1 KCAL 171.94+/-1.9 KCAL 163.5 KCAL CP @ 1300K 0.3% C3H Radical HCCC A 7/05 G B 37.04004 6.14184491E+00 3.39661013E-03 -1.21915444E-06 1.97782838E-10 -1.18312807E-14 8.44225753E+04 -6.44480148E+00 3.34917187E+00 1.65822626E-02 -2.77115653E-05 2.51382364E-08 -8.85285352E-12 8.49863168E+04 6.80362439E+00 8.65225703E+04 C3HF7 2-HEPTAFLUORO-PROPANE CF3-CHF-CF3 (FC-227EA) 2 1 38.9667 78.08525 88.49144 2966,1428,1392,1324,1296,1280,1242,1224,1150,1131, 896,853,725,669,593,535,519,502,442,335,314,283,232,214,152,89.7.26.9 MELIUS DATABASE 1987 AB1V -374.00 KJ HF298=-374.47 KCAL REF=ZHANG JOC 63,(1998),3590-94 CP @ 1300 K 0.44% C3F7H FC227EA T 12/99 G C 170.02886 2.03195617E+01 1.04618873E-02 -3.99351610E-06 6.70976809E-10 -4.12886922E-14 -1.96070480E+05 -7.39087817E+01 3.19381844E+00 5.64358210E-02 -4.24435538E-05 6.01422805E-09 4.21730731E-12 -1.91302556E+05 1.47970140E+01 -1.88203033E+05 C3HN CYANO-ACETYLENE HCC-CN 1 1 18.4925 3489,2385,2186, 911,651(2),573.5(2),260(2) BURCAT G3B3 CALC 367.225 KJ 368.414 KJ HF298=84.6 KCAL REF=ESTIMATED BY MACKIE & COLKET 22ND COMBUST SYMP 1990; HF298=84.0 KCAL REF=KNIGHT FREEMAN MCEWAN INT.J MASS. SPECT.ION PHYS. 67,(1985), 317; HF298=90.7 KCAL NIST 94 CP @ 1300 K 0.34% C3HN Cyano-Acety A 2/05 G B 51.04678 7.44515032E+00 5.27107604E-03 -1.86735278E-06 2.98683734E-10 -1.77665376E-14 4.16450237E+04 -1.46187448E+01 5.87779106E-01 3.84323486E-02 -6.61566501E-05 5.72555769E-08 -1.89892637E-11 4.29066005E+04 1.74909167E+01 4.43097371E+04 C3H2 CYCLOPROPENYLIDENE BI-RADICAL SINGLET 2 1 2.35340 2.4065 4.8941 788,887, WEBBOOK NIST2000 +[]VEREECKEN, ET AL JCP 108,(1998),1068 KIEFER ET.AL. J. PHYS. CHEM 101, (1997), 4057 114 KCAL HF298=121.63+/-6.3 KCAL REF=MELIUS 1988 P60V HF298=136 KCAL REF=PM3 RHF CALCULATION CP @ 200 K 0.82% C3H2(1) Cyclo T 12/00 G B 38.04888 5.69445684E+00 6.53821901E-03 -2.35907266E-06 3.82037384E-10 -2.29227460E-14 5.49264274E+04 -6.96163733E+00 3.18167129E+00 -3.37611741E-04 3.95343765E-05 -5.49792422E-08 2.28335240E-11 5.61816758E+04 9.06482468E+00 5.73666999E+04 C3H2 (3) RAD PROPADIENYLIDENE H2C*-CC*. TRIPLET 1 2 0.2852 7.9457 8.23089 3116,3030,1409,1320,956,913,615,437, 344 MELIUS A69E KIEFER ET.AL. JPC 101, (1997), 4057 SINGLETE 155.6 KCAL HF298=160.7 KCAL.REF=MELIUS DATABASE 1988 A69D CP @ 6000 K 0.47% C3H2 H2C*-CC* T 12/00 G B 38.04888 6.67324762E+00 5.57728845E-03 -1.99180164E-06 3.20289156E-10 -1.91216272E-14 7.57571184E+04 -9.72894405E+00 2.43417332E+00 1.73013063E-02 -1.18294047E-05 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04 C3H2(3) RAD *HC=C=CH* PROP-2-VINYLIDENE TRIPLET 2 2 0.075 8.2828 8.3057 MELIUS 1988 A69K [3318],3265,1621,[1238,434],401,[337],246,[209] WEBBOOK NIST2000 +[]VEREECKEN, ET AL JCP 108,(1998),1068 KIEFER ET. AL. JPC 101, (1997),4057 2-PROPARGYL 180.5 KCAL HF298=129.39 KCAL CP @ 6000 K 0.38% C3H2 HC*=C=C*H (3) S 4/01 G B 38.04888 7.47247827E+00 4.57765160E-03 -1.56482125E-06 2.43991965E-10 -1.42462924E-14 8.83321441E+04 -1.27113314E+01 3.74356467E+00 2.51955211E-02 -4.62608277E-05 4.34360520E-08 -1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04 C3H2(1) RAD HCC-CH** PROP-2-VINYLIDENE SINGLET 1 1 0.15205 8.0709 8.22298 3120,3115,1769,1195,936,784,436,319,285 MELIUS DATABASE 1988 A69G VEREECKEN, ET AL JCP 108,(1998),1068 15 KCAL ABOVE TRIPLET 195.5+/-10 KCAL HF298=141.43+/-2.67 KCAL CP @ 6000 K 0.36% C3H2 HCC-CH** (1) S 4/01 G B 38.04888 6.74647935E+00 5.43300689E-03 -1.92072371E-06 3.06675624E-10 -1.82157001E-14 9.59157420E+04 -1.02270830E+01 2.87526884E+00 1.99235624E-02 -2.41971222E-05 1.66378231E-08 -4.69230977E-12 9.68191728E+04 8.88674315E+00 9.83788582E+04 C3H2F3 1,1,1-TRIFLUORO-2-PROPYLENE-3-YL CF3-CH=CH* 1 2 15.3778 27.8501 28.3454 2.398804 3 1133 CM-1 3285,3106,1711,1306,1296,1188,1175,903,854,780,718,619,541,520,430,330,251 BURCAT.G3B3 CALCULAT. -369.47 KJ -376.895 KJ HF298=90.96 KCAL REF=LIU ET AL J. ORG. CHEM 63,(1998),3590 CP @ 6000 K 0.36% C3H2F3 CF3-CH=C A 10/04 G B 95.04319 1.27774168E+01 7.93163451E-03 -2.88750413E-06 4.67651599E-10 -2.80481227E-14 -5.02306417E+04 -3.79660841E+01 6.81987133E-01 4.69264463E-02 -4.86400872E-05 2.20469507E-08 -2.75414626E-12 -4.72313621E+04 2.29560885E+01 -4.53297573E+04 C3H2F3 TRIFLUOROALLYL RADICAL CF3-C*=CH2 3 2 15.1017 29.4580 29.6337 2.055274 3 1133. CM-1 3203,3103, 1777,1437,1239,1203,1174,1016,932,805,636,595,545,479,415,324,198 BURCAT G3B3 CALC -87.91 KCAL -89.613+/-1.9 KCAL HF298=-90.22 KCAL REF=LIU ET AL J. ORG. CHEM 63,(1998),3590 CP @ 1300 K 0.38% C3H2F3 CF3C*=CH2 A 10/04 G B 95.04319 1.25859962E+01 8.12317961E-03 -2.95982852E-06 4.80631726E-10 -2.89086264E-14 -4.99277916E+04 -3.65971752E+01 1.34293581E+00 4.37082126E-02 -4.41291023E-05 1.98066011E-08 -2.52757681E-12 -4.70859152E+04 2.02494155E+01 -4.50947551E+04 C3H2N CYANO-ETHYLENE RADICAL HC*=CH-CN 1 2 1.2735 16.6759 17.9494 0.0028296 1 0. 3280,3087,2352,1661,1274,1018,835, 801,701,557,374 BURCAT G3B3 CALC 445.486 KJ 442.855 KJ HF298=97. KCAL REF= MACKIE & COLKET 22ND COMBUST SYMP. 1990 CP @ 6000 0.43% C3H2N CH=CHCN A 12/04 G B 52.05472 6.99670220E+00 7.50618110E-03 -2.68300369E-06 4.31684490E-10 -2.57821318E-14 5.04796219E+04 -1.01552187E+01 2.15324611E+00 2.06638717E-02 -1.33975241E-05 7.77214839E-10 2.02897347E-12 5.18184058E+04 1.48728946E+01 5.32629680E+04 C3H3 RAD 2 2 .29055 8.8826 9.16487 3264,3081, 2990,1912,1390,1007,930,607,585,449,364,331 KUMARAN ET.AL. ISRAEL J. CHEM, 36, (1996),223 TSANG, INT. J. CHEM. KINET 10 (1978),687 346. KJ CP @ 6000 K 0.39% C3H3 PROPARGYL T 5/97 G B 39.05682 7.14221880E+00 7.61902005E-03 -2.67459950E-06 4.24914801E-10 -2.51475415E-14 3.89087427E+04 -1.25848435E+01 1.35110927E+00 3.27411223E-02 -4.73827135E-05 3.76309808E-08 -1.18540923E-11 4.01057783E+04 1.52058924E+01 4.16139977E+04 C3H3CL 1-CHLORO,1-PROPYNE CL-CC-CH3 3 1 0.5250 37.9661 3106.7(2),3044,2361,1507(2),1445,1102,1070(2),585, 336(2),191(2) BURCAT G3B3 CALC 189.55 KJ 184.7 KJ S298=283.96 J REF=STULL WESTRUM & SINKE 1969; HF298=35.2 KCAL REF=NIST 94 CP @ 1300 K 0.49% C3H3Cl 1 Chloro A 01/05 G B 74.50862 7.44950828E+00 1.02120055E-02 -3.65216636E-06 5.87697151E-10 -3.50986872E-14 1.91733144E+04 -1.20833043E+01 4.62329724E+00 1.34961392E-02 1.78124553E-06 -9.69193752E-09 4.35320141E-12 2.02385699E+04 3.76810011E+00 2.22155061E+04 C3H3CL 3-CHLORO,1-PROPYNE H-CC-CH2CL 1 3.42022 27.5776 30.49975 3339,3048,2990,2051,1442,1283,1174,937,898,727,553,533,407,229, 151 KUMARAN ET.AL. ISRAEL J. CHEM 36,(1996),223 40.10 KCAL CP @ 6000 K 0.43% C3H3Cl CH2Cl-CCH T 5/97 G B 74.50952 8.60964894E+00 9.12088266E-03 -3.24810521E-06 5.21296691E-10 -3.10793797E-14 1.61738376E+04 -1.69659939E+01 2.49757092E+00 2.75585732E-02 -2.33670745E-05 8.99167349E-09 -7.08099389E-13 1.77912033E+04 1.42223355E+01 1.95717345E+04 C3H3CL 3-CHLOROCYCLOPROPENE 1 3.9183 21.13565 22.3311 3201,3161,3061,1602,1289,1164,1036,1025,916,854,804,708,572,348,344 KUMARAN ET.AL. ISRAEL J. CHEM 36,(1996),223 53.88 KCAL CP @ 200 K 0.54% 3-C3H3Cl CY T 5/97 G B 74.50952 8.70661016E+00 9.10661478E-03 -3.26153884E-06 5.25606764E-10 -3.14309766E-14 2.26426992E+04 -1.98513212E+01 1.38549419E+00 2.36867059E-02 4.57822305E-07 -2.34745441E-08 1.29903835E-11 2.48296574E+04 1.90259812E+01 2.62593301E+04 C3H3CL CHLOROALLENE CHCL=C=CH2 1 2.57347 29.7692 31.7616 3130,3111,3041,1954,1428,1260,1085,985,858,833,766,550,490,294,175 KUMARAN ET.AL. ISRAEL J CHEM 36,(1996),223 39.86 KCAL CP @ 6000 K 0.48% C3H3Cl CHCl=C=CH2 T 5/97 G B 74.50952 8.48868205E+00 9.30781907E-03 -3.33392517E-06 5.37178372E-10 -3.21149115E-14 1.58981402E+04 -1.72834335E+01 2.17876528E+00 2.46488928E-02 -1.08872907E-05 -6.58963705E-09 5.61690902E-12 1.77072077E+04 1.57028855E+01 1.93458135E+04 C3H3F2 1,1 DIFLUOROALLYL RAD CF2*-CH=CH2 1 2 8.2253 20.9713 29.1966 2.49336 2 4442. CM-1 3202,3102,1778,1436,1239,1203,1174,1015,932, 804,636,595,545,479,415,322,195 NICOLAIDES BORDEN JACS 114,(1992),8682) BURCAT G3B3 CALC -216.93 KJ -224.44 CP @ 6000 K 0.5% C3H3F2 *CF2CH=CH2 A 10/04 G B 77.05273 1.20299701E+01 9.70691401E-03 -3.73228917E-06 6.22509253E-10 -3.79752625E-14 -3.17722163E+04 -3.50037599E+01 1.41349839E+00 4.11613237E-02 -3.70006458E-05 1.39241732E-08 -9.09220613E-13 -2.89446642E+04 1.92959205E+01 -2.69935484E+04 C3H3F3 3,3,3-TRIFLUOROPROPENE CF3-CH=CH2 1 1 15.6158 28.6947 29.4268 4.12557 3 1133. CM-1 3270,3209,3184, 1746,1476,1338,1311,1204,1189,1040,1025,990,815,722,631,541,510,428,315,273 BURCAT G3B3 CALC. -619.512 KJ -631.13 +/-6. KJ EXPER HF298= -614.2+/-6.7 KJ REF=KOLESOV MARTINOV SKURATOV ZH FIZ KHIM 41, (1967),913 CP @ 6000 K 0.44% C3H3F3 CF3-CH=CH2 A 10/04 G B 96.05113 1.22166309E+01 1.11177411E-02 -4.07566929E-06 6.63454514E-10 -3.98729557E-14 -8.08780489E+04 -3.63340348E+01 1.56834820E+00 3.70715693E-02 -1.66534622E-05 -1.15669918E-08 9.46282072E-12 -7.78570098E+04 1.92579065E+01 -7.59072147E+04 C3H3I PROPARGYL-IODIDE HCC-CH2I 1 4.2629 50.5553 54.2860 1 3335,3008,2958,2130,1423,1160,1116,959,810,640(2),570,364,314,157 EVANS & NYQUIST SPECTROCHIM. ACTA 19,(1963),1153 + SHIMANOUCHI R. SIVARAMAKRISHNAN PRIV COM (AVERAGE OF 18 DFT CALC) 66.05+/-3 KCAL HF298=62.5 KCAL REF=NIST 94 CP @ 6000 K 0.42% C3H3I HCC-CH2I A 08/05 G B 165.96039 8.77076155E+00 8.97879849E-03 -3.19709416E-06 5.13045142E-10 -3.05841243E-14 2.89209233E+04 -1.61953422E+01 1.77065981E+00 3.23171844E-02 -3.30028158E-05 1.72548900E-08 -3.30499156E-12 3.06564929E+04 1.89621093E+01 3.23617735E+04 C3H3I ALLENYL-IODIDE CH2=C=CHI 1 3.2635 53.3694 56.0567 1 3070(2),3004,1425,1178,1076,995,854,807,625,609,485,387,154 NYQUIST, LO, EVANS SPECTROCHIM. ACTA 20,(1964),619 + SHIMANOUCHI R. SIVARAMAKRISHNAN PRIV COM (AVERAGE OF 18 DFT CALC) 65.04+/-3 KCAL HF298=65.0 KCAL REF=NIST 94 CP @ 6000 K 0.45% C3H3I CH2=C=CHI A 08/05 G B 165.96039 8.61889065E+00 9.23264155E-03 -3.31619693E-06 5.35302881E-10 -3.20432212E-14 2.82781947E+04 -1.61650316E+01 1.56192699E+00 2.90621358E-02 -2.07764182E-05 2.89078143E-09 2.30016897E-12 3.01851729E+04 2.01151502E+01 3.17658226E+04 C3H3N CYANO ETHYLENE (ACRYLONITRILE) H2C=CH-CN 1 2 1.6625 17.0159 18.6784 9.9136 1 0. 3274,3196,3184,2349, 1696,1463,1332,1119,1008,980,890,713,578,356 190.96 KJ 184.037 KJ HF298=43.9 KCAL REF=MACKIE & COLKET 22ND COMBUSTION SYMP 1990 CP @ 6000 0.50% C3H3N CH2=CHCN A 12/04 G B 53.06266 6.52096861E+00 1.05028771E-02 -3.73734374E-06 5.99498117E-10 -3.57283503E-14 1.92525453E+04 -9.59580896E+00 3.04396646E+00 1.05333467E-02 1.96574996E-05 -3.42001077E-08 1.48155667E-11 2.06456740E+04 1.05816246E+01 2.21344883E+04 C3H3O ACROLEIN RADICAL CH2=CH-C*=O 1 2 1.3827 18.0831 19.4658 1.45434 1 200 CM-1 3263,3177,3139,1904, 1691,1442,1302,1118,1101,1014,1044,894,639,541,307 JANOSCHEK ROSSI INT J. CHEM KINET. 36 (2004), 88.53 KJ HF298=17.3 KCAL REF=MCMILLAN & GOLDEN ANN REV. PHYS. CHEM 33,(1982),493. CP @ 6000 K 0.51% C3H3O CH2=CHC*O A 10/04 G B 55.05532 6.90703955E+00 1.02341927E-02 -3.65649593E-06 5.87914100E-10 -3.51359226E-14 7.62708561E+03 -7.29856114E+00 4.11237192E+00 5.05829116E-03 3.17832265E-05 -4.55489258E-08 1.86325507E-11 8.99713585E+03 1.01743843E+01 1.06476509E+04 C3H3O ACROLEIN RADICAL *CH2-CH=CO 1 2 1.6435 18.0834 19.7269 0.28398 2 270 CM-1 3302,3202,3177,2189,1503, 1401,1186,1108,931,720,643,531,377,300 JANOSCHEK ROSSI INT. J. CHEM KINET 36 (2004), . 93.56 KJ CP @ 6000 K 0.43% C3H3O CH2-CH=C=O A 10/04 G B 55.05532 7.69322269E+00 9.37928910E-03 -3.31475709E-06 5.29225760E-10 -3.14360567E-14 8.15590313E+03 -1.21011994E+01 3.13639619E+00 1.99890906E-02 -7.99294937E-06 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 H4C3 PROPYNE 3 1 .5283 9.8172 3334,2918,2142, 1382,931,3008(2),1452(2),1053(2),633(2),328(2) SHIMANOUCHI TRC(API 44.319 KCAL HF298=185.210+/-0.69 KJ REF=ATCT A CP @ 1300K 0.59% H4C3 PROPYNE T 2/90 G B 40.06476 0.60252400E+01 0.11336542E-01 -0.40223391E-05 0.64376063E-09 -0.38299635E-13 0.19620942E+05 -0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 C3H4 ALLENE 4 1 .555 9.4389 3015,1443,1073, 865,3007,1957,1398,3086(2),999(2),841(2),355(2) TRC(1988). 190.92 KJ HF298=190.297+/-1.KJ REF=ATCT A CP @ 1300K 0.3% C3H4 ALLENE L 8/89 G B 40.06476 0.63168722E+01 0.11133728E-01 -0.39629378E-05 0.63564238E-09 -0.37875540E-13 0.20117495E+05 -0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 -0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 C3H4 CYCLOPROPENE 2 1 2.792 3.846 6.085 3152, 2909,1653,1483,1105,905,996,815,3116,1043,1011,769,2995,1088,569 YUM & EGGERS JPC 83,(1979),501 DOROFEEVA, GURVICH & JORISH JPCRD 15 (1986) 437. 285.82 KJ 277.1 KJ HF298=277.19+/-2.46 KJ REF=ATCT A CP @ 200 K **1.02%*** C3H4,cyclo- g 5/90 G B 40.06386 6.28078872E+00 1.12393798E-02 -4.01957416E-06 6.46920405E-10 -3.86433056E-14 3.03415080E+04 -1.11420363E+01 2.24666571E+00 5.76237942E-03 4.42080338E-05 -6.62906810E-08 2.81824735E-11 3.21284389E+04 1.33451493E+01 3.33272797E+04 C3H4CL 3-CHLOROPROPENYL-1 (*CH=CH-CH2CL) 1 2 3.7226 29.1756 30.0056 2.799 3 1341. CM-1 3259,3173,3144,3103,1682,1505,1318,1282,1190,1057,944,884,839,724,634,371,294 259.680 KJ 250.253 KJ HF298=56.3 KCAL REF=WEISMANN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 200 K 0.51% C3H4Cl Burcat A 1/05 G B 75.51656 8.99997348E+00 1.08934778E-02 -3.85998654E-06 6.13698724E-10 -3.62944135E-14 2.63367200E+04 -1.92754080E+01 2.84325299E+00 1.88013644E-02 1.44431707E-05 -3.74591048E-08 1.79821858E-11 2.83529496E+04 1.43805597E+01 3.00983952E+04 C3H4CL 1-CHLOROALLYL (CHCL=CH-CH2*) 1 2 1.8366 32.3206 34.1572 (CH2*)=0.2781 2 272 CM-1 3270,3237,3180,3175, 1539,1471,1294,1289,1217,1019,990,809,788,662,541,432,264 BURCAT G3B3 CALC 147.12 KJ 137.444 KJ HF298=25.6 KCAL. REF=WEISMAN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 6000 K 0.45% ClC3H4 Burcat A 2/05 G B 75.51656 8.44848616E+00 1.13179396E-02 -3.99885260E-06 6.38428093E-10 -3.79250140E-14 1.29285877E+04 -1.62575139E+01 3.16995308E+00 1.57436972E-02 1.85511623E-05 -3.88261489E-08 1.77294125E-11 1.47902471E+04 1.32175604E+01 1.65306675E+04 C3H4N 2-PROPIONITRILE RADICAL CH3-CH*CN 1 2 2.1315 18.4528 20.0640 (CH3)=0.5065 3 1087 CM-1 3199,3149,3071,3028,2152,1519,1500,1432,1401,1153,1112,1011, 868,591,575,426,223 EAST & RADOM JCP 106, (1997),6655] BURCAT G3B3 CALC. 232.213 KJ 222.71 KJ CP @ 6000 K 0.49% C3H4N CH3-CH*-CN A 01/05 G B 54.07060 7.65917674E+00 1.21423335E-02 -4.32088899E-06 6.93007104E-10 -4.12936689E-14 2.34859398E+04 -1.34087027E+01 2.90886208E+00 2.10250151E-02 -3.11710857E-06 -1.06743259E-08 5.98989202E-12 2.50292497E+04 1.22020513E+01 2.67852167E+04 C3H4N2 1,3-DIAZOLE, IMIDAZOLE, GLYOXALINE SYMNO=1 8.4525 8.7054 17.1579 3501,3103,3077,3075,1558,1487,1418,1344,1260,1123,1102,1064,1034, 912,892,879,862,749,655,619,478 C. MELIUS DATABASE BACMP22 33.69 KCAL CP @ 6000 K **1.04%** C3H4N2 1,3-DIAZOLE T 9/96 G B 68.07824 0.92025957E+01 0.14142668E-01 -0.51071395E-05 0.82778679E-09 -0.49706044E-13 0.12518192E+05 -0.26079671E+02 0.13020933E+01 0.11479286E-01 0.60444678E-04 -0.95013016E-07 0.40803163E-10 0.15689407E+05 0.20116256E+02 0.16953369E+05 C3H4N4O6 1,3,3-TRI-NITRO-AZETIDINE SYMNO=2 1 60.59091 147.3316 169.6545 (NO2)=5.96 2 12.5 KCAL/MOLE YU, ZHANG & BAUER, (THEOCHEM)15,(1998),5846 WILCOX, ZHANG & BAUER (THEOCHEM)538,(2001),67-72. 26.22 +/- 1. KCAL HF298= 30.7 KCAL REF=POLITZER ET AL J. MOLEC STRUCT (THEOCHEM)338,(1995), 249. CP @ 200 K 0.98% 1,3,3 TRI-NITRO- S 03/01 G B 192.08812 2.22004023E+01 2.61448557E-02 -1.00734632E-05 1.69575778E-09 -1.04302158E-13 2.69785949E+03 -9.72924159E+01 -3.22895573E+00 6.02068540E-02 4.89990294E-05 -1.24714696E-07 5.86010192E-11 1.12669368E+04 4.22296092E+01 1.31943410E+04 C3H4O 2-PROPENAL, ACROLEIN, ACRYLALDEHYDE CH2=CH-CHO 1 1 1.7491 18.1314 19.8805 1.61967 1 200 CM-1 3103,3028,3000,2800,1724,1625,1420,1360,1275,1158,912,564, 327,993,980,959,593,157 BURCAT G3B3 SHIMANUCHI, -57.913 KJ -68.065 KJ HF298=-17.8+/- 0.3 KCAL REF=NIST 94 CP @ 6000 K 0.57% C3H4O CH2=CH-CHO A 10/04 G B 56.06326 7.31820729E+00 1.27398510E-02 -4.60112009E-06 7.44735077E-10 -4.46993049E-14 -1.16137229E+04 -1.11884734E+01 3.98487241E+00 3.40751550E-03 4.81227535E-05 -6.61399005E-08 2.67817331E-11 -9.83297241E+03 1.03960574E+01 -8.18632872E+03 C3H4O2 ACRYLIC ACID CH2=CH-C(O)-OH 1 1 7.6170 19.8062 27.4232 (OH)=0.14576 1 1 2575 CM-1 1100 CM-1 3692,3268,3213,3178,1831,1715,1464,1380,1306,1180,1084,1031,1001,846, 824,666,622,492,487 BAADEN, GRANGER & STRICH MOLEC. PHYS. 98,(200),329-342] V(3) BURCAT G3B3 CALC . -312.517 KJ -326.051 KJ CP @ 6000 K 0.47% C3H4O2 CH2=CH-C A 01/05 G B 72.06266 1.04962923E+01 1.20559957E-02 -4.34149310E-06 6.99425892E-10 -4.18003976E-14 -4.37332461E+04 -2.75425657E+01 1.24227207E+00 3.00698605E-02 -1.48206586E-06 -2.42738150E-08 1.33121686E-11 -4.08667843E+04 2.19242842E+01 -3.92146683E+04 C3H5 ALLYL RAD SYMMETRIC STABILIZED BY RESONANCE CH2-C*H-CH2 2 2 1.52057 8.20036 9.70572 3107(2),3051,3021,3019,1477,1463,1389,1242,1184,1005,983,913,801,738,517,510, 418 NICOLAIDES & BORDEN JACS 114,(1992), 8682 SIM, SHAUB, CHIN, DUPUIS JCP 95,(1991),4315 WU & KERN JPC 91 (1987),6291 . 39.1 KCAL CP @ 200 K 0.57% C3H5 SYMMETRIC T 9/96 G B 41.07270 0.70094568E+01 0.13106629E-01 -0.46533442E-05 0.74514323E-09 -0.44350051E-13 0.16412909E+05 -0.13946114E+02 0.14698036E+01 0.19034365E-01 0.14480425E-04 -0.35468652E-07 0.16647594E-10 0.18325831E+05 0.16724114E+02 0.19675772E+05 C3H5 TERTIARY NONSYMMETRIC RAD (CH2=C*CH3) 1 2 1.2558815 10.379297 11.08304 0.3945 3 17.7 KCAL. 315,470.8,834.5,836,911.6,1018.8,1090.8,1356,1390, 1435,1448,1507,2830,2888,2902.5,2906.8,2999.7 NICOLAIDES & BORDEN JACS 114 (1992),8682] . AB-INITIO CALCULAT. KARNI, O & BURCAT TAE WO & KERN JPC 91 (1987),6291 . 56.8 KCAL CP @ 6000 K 0.61% T-C3H5 CH3C*=CH2 T 6/96 G B 41.07270 0.61101805E+01 0.14673395E-01 -0.53676822E-05 0.86904932E-09 -0.51932006E-13 0.25532442E+05 -0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 C3H5 SECONDARY RAD (CH3-CH=CH*) ALLYL RADICAL 1 2 1.4621 8.8517 9.7923 0.4336 3 705.5 CM-1 3258,3141,3091,3042,3033,1705,1514(2),1431,1288,1125,1074, 941,813,807,613,408 EAST& RADOM JCP 106,(1997),6655]. BURCAT G3B3 CALC. 66.33 KCAL 63.464 KCAL HF298=62.8 KCAL REF=WO & KERN JPC 91 (1992),6291 CP @ 6000 K 0.59% C3H5 CH3CH=CH* A 12/04 G B 41.07180 6.05091412E+00 1.34052084E-02 -4.73450586E-06 7.55380897E-10 -4.48421084E-14 2.90860210E+04 -6.73692060E+00 3.33277282E+00 1.06102499E-02 2.17559727E-05 -3.47145235E-08 1.44476835E-11 3.03404530E+04 9.78922358E+00 3.19361425E+04 C3H5 CYCLOPROPYL RADICAL 2 2 3.5282671 3.97392 6.28245 3042,3007,2994,2938,2933,1469,1432,1196,1150,1098,1080,1063,1044,899,831,764, 756,628 MELIUS H4 MCMILLEN & GOLDEN 66.9+/-2.5 HF298=69.29 REF=MELIUS H4 CP @ 200 K **1.25%** @ 6000 K 0.55% C3H5 Cyclopropyl T 02/03 G B 41.07180 6.62512238E+00 1.36577057E-02 -4.90066661E-06 7.90436486E-10 -4.72860275E-14 3.03239999E+04 -1.31845240E+01 2.15143774E+00 3.80171682E-03 6.14538989E-05 -8.83383102E-08 3.70565687E-11 3.24689062E+04 1.48309194E+01 3.36651949E+04 C3H5CL 1-CHLORO-1-PRPENEE CHCL=CH-CH3 1 1 2.0138 34.8215 36.3150 0.50042 3 752. CM-1 3227,3182,3125,3089,3039,1718,1519,1509,1444,1334,1289, 1125,1076,973,969,801,774,422,261,238 CH3-C2H3 EAST & RADOM JCP 106,(1997),6655]. BURCAT G3B3 CALC +4.937 KJ -8.100 KJ HF298=-12. KJ REF=BENSON ET AL J CHEM THERMO 5,(1973),411 CP @ 6000 K 0.52% C3H5Cl Burcat A 1/05 G B 76.52450 7.93779996E+00 1.44893887E-02 -5.14735839E-06 8.24668950E-10 -4.91034104E-14 -4.57303808E+03 -1.47604433E+01 4.42267408E+00 1.07886267E-02 2.92262847E-05 -4.48388716E-08 1.84566819E-11 -2.95068417E+03 6.62986035E+00 -9.74227465E+02 C3H5CL 3-CHLORO-1-PROPENE-1 CH2=CH-CH2CL 1 1 3.9170 30.624 31.5649 2.9602 1 1341.CM-1 3247,3183,3164,3159,3101,1729,1514,1470,1339,1302,1239,1129,1032,960,956,916, 738,595,405,284 (0.0883 RUSCIC & BURCAT UNPUBLISHED] KCAL) BURCAT G3B3 CALC 14.052 KJ 0.369 KJ HF298=-6.4 KCAL REF=WEISMANN & BENSON ESTIM. PROG.ENERGY COMBUST. SCI. 15,(1989),273 CP @ 200 K 0.60% C3H5Cl CH2=CHCH2Cl A 1/05 G B 76.52450 8.52439580E+00 1.39387683E-02 -4.94599494E-06 7.87953151E-10 -4.66709395E-14 -3.80684034E+03 -1.71514162E+01 3.46378742E+00 1.13302404E-02 4.01782107E-05 -6.44060622E-08 2.76922751E-11 -1.73265523E+03 1.26490551E+01 4.44340075E+01 C3H5N ETHYL-CYANIDE (PROPIONITRILE) C2H5CN 1 1 3.0049 18.0447 (CH3)=0.5117 3 1076 CM-1 3148,3144,3094,3070,3059,2350,1534,1526,1501,1440,1366,1301,1127,1103,1021, 845,796,549,397,224 RUSCIC & BURCAT] BURCAT G3B3 CALC. 16.00 KCAL 12.71 KCAL HF298=12.1 KCAL REF=STUL WESTRUM & SINKE 1969; HF298=12.3 KCAL REF=NIST WEBBOOK CP @ 1300 K 0.57% C3H5N Propionit A 1/05 G B 55.07854 7.04418234E+00 1.53008159E-02 -5.44095595E-06 8.72156064E-10 -5.19455789E-14 3.05885503E+03 -1.15133490E+01 3.62429314E+00 1.26256761E-02 2.47719570E-05 -3.99054512E-08 1.66077777E-11 4.60780029E+03 9.10669692E+00 6.39739347E+03 C3H5NO2 NITRO-PROPYLENE 1 9.5524 30.9429 39.9889 (NO2)=5.96 2 3 1.5 KCAL 8.8 KCAL 3091,3001,2954,2954,2888,1696,1629,1477,1457,1448, 1400,1354,1228,1081,1072,971,955,887,831,762.655,575,382,362,223. MELIUS DATABASE 1988 D85J 2.387 KCAL CP @ 1300 K 0.67% NITROPROPYLENE C T 11/97 G B 87.07824 1.16044034E+01 1.73925254E-02 -6.55603780E-06 1.08945442E-09 -6.64543040E-14 -4.17082639E+03 -3.40158247E+01 3.65175571E+00 2.01896036E-02 3.27504513E-05 -5.72328212E-08 2.41049017E-11 -9.72583112E+02 1.18667163E+01 1.20117818E+03 C3H5NO2 NITRO-CYCLO-PROPANE 1 10.5515 28.5698 32.4822 (NO2)=5.96 2 4.7 KCAL/MOLE 3103,3095, 3019(2),2934,1571,1443,1407,1373,1325,1202,1118,1110,1075,1042,936,921,880,854, 828,770,730,645,483,309,289. HOLTZCLAW, HARRIS & BUSH J RAMAN SPECT 9, (1980),257 + MOCHEL, BRITT & BOGGS J. CHEM. PHYS. 58,(1973),3221 BURCAT G3B3 CALC 9.91 KCAL 5.027 KCAL HF298= 4.2 KCAL REF=STEIN, NIST 94 CP @ 200 K 0.91% C3H5NO2 NitroCy A 2/05 G B 87.07734 1.28563199E+01 1.60379798E-02 -5.91815626E-06 9.70787117E-10 -5.87172699E-14 -3.30190816E+03 -4.34060874E+01 2.06484531E+00 2.06827764E-02 5.54675716E-05 -9.75079697E-08 4.31809897E-11 6.77006688E+02 1.78174435E+01 2.52967018E+03 C3H5N3O9 NG NITROGLYCERINE 1 113.023087 216.411718 260.003555 (NO2)=5.96 2 9.1 3024,3014,2953,2941,2831,2142,3132,1537,1522, 1363,1359,1329,1318,1303,1231,1209,1160,1151,1145,1118,1093,1085,971,928,915,798, 701,676,654,639,627,622,582,478,470,463,409,379,348,317,312,276, 264,232,188,173, 97.7,62,60,54.1,44.4 BURCAT, JPCRD 29 (1999)63-130 MIROSHNICHENKO ET AL, BUL ACAD. SCI. USSR, CHEM SCI. (1988),1778. -66.7 KCAL CP @ 1300 K 0.59% NITROGLICERINE T 05/98 G B 227.08752 3.24464077E+01 2.44149769E-02 -9.67605267E-06 1.65298018E-09 -1.02555476E-13 -4.65896112E+04 -1.31431034E+02 5.70797625E+00 9.52017978E-02 -7.18228583E-05 1.66304815E-08 3.01835927E-12 -3.88975467E+04 7.78535957E+00 -3.35645516E+04 C3H5O PROPANAL RADICAL CH3CH2*CO 1 2 4.5640 14.4953 18.0265 (CH3)=0.51267 (CO)=0.35506 3 2 272 CM-1 200 CM-1 3143,3133,3085,3063,3055,1928,1528,1523,1477,1435,1335,1281, 1095,1054,981,807,738,625,240 JANOSCHEK & ROSSI, INT JCK 36 (2004), -19.86 KJ -32.83 KJ HF298=-36.02 KJ REF=THERM; HF298=-46.86 KJ REF=NIST 94 CP @ 6000 K 0.58% C3H5O CH3CH2*CO A 10/04 G B 57.07120 6.52325448E+00 1.54211952E-02 -5.50898157E-06 8.85889862E-10 -5.28846399E-14 -7.19631634E+03 -5.19862218E+00 6.25722402E+00 -9.17612184E-03 7.61190493E-05 -9.05514997E-08 3.46198215E-11 -5.91616484E+03 2.23330599E+00 -3.94851891E+03 C3H5O ACETONE RADICAL *CH2COCH3 1 2 7.7005 9.3110 16.4899 (CH3)=0.49327 3 2 272 CM-1 230 CM-1 3283,3172,3166,3109,3051,1609,1508,1502,1482,1418, 1281,1076,1038,936,822,745,523,506,383 JANOSCHEK ROSSI INT JCK 36 (2004), -20.62 KJ -33.34 KJ HF298=-3.36+/-0.5 KCAL REF=THERM CP @ 6000 0.52% C3H5O CH3C(O)CH2 A 10/04 G B 57.07120 7.54410697E+00 1.43443222E-02 -5.08381081E-06 8.13200521E-10 -4.83673315E-14 -7.48672286E+03 -1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 -5.94680816E-08 2.40685378E-11 -5.92845491E+03 7.12932590E+00 -4.00985747E+03 C3H5O *CH2-CH(-O-)CH2 PROPYLENE OXIDE RADICAL 1 2 4.3360 12.1010 13.3195 0.2828 2 272 CM-1 3289,3184, 3174,3138,3088,1544,1491,1414,1260,1194,1167,1152,1085,1001,907,832,735,533,411, 364 BURCAT G3B3 CALC 118.072 KJ 104.069 KJ HF298=110.33 KJ REF=THERM CP @ 200 K 0.64% C3H5O *CH2C2H3O A 11/04 G B 57.07120 8.15052559E+00 1.42542561E-02 -5.05387276E-06 8.08732845E-10 -4.81184188E-14 8.72987262E+03 -1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05 -7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04 C3H6 PROPYLENE 1 1 1.8133 9.0187 10.317 0.3945 3 698.46 CM-1 3091,3022,2991,2973,2932,1653,1459,1414,1378,1298, 1178,935,919,428,2953,1443,1045,990,912,575 CHAO & ZWOLINSKI JPCRD 4,(1975) 251 TRC(API 8.4 KCAL 4.88 KCAL HF298=20.235+/-0.41 KJ REF=ATCT A C3H6 propylene g 2/00 G B 42.07974 6.03870234E+00 1.62963931E-02 -5.82130800E-06 9.35936829E-10 -5.58603143E-14 -7.41715057E+02 -8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 C3H6 CYCLOPROPANE 6 1 6.6358 4.1766 3038,1479, 1188,1126,1070,3102,854,3024(2),1438(2),1029(2),867(2),3082(2),1188(2),739(2) SHIMANOUCHI DOROFEEVA, GURVICH & JORISH JPCRD 15 (1986), 437. 53.3 KJ HF298=53.415+/-0.54 KJ REF=ATCT A CP @ 200 K ***1.55%*** @ 6000 K 0.59% C3H6 cyclo- g 1/00 G B 42.07974 6.21663437E+00 1.65393591E-02 -5.90075838E-06 9.48095199E-10 -5.65661522E-14 2.95937491E+03 -1.36041009E+01 2.83278674E+00 -5.21028618E-03 9.29583210E-05 -1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03 C3H6N2O2 N-NITRO-AZETIDINE SYMNO=2 1 17.7086 36.1404 47.502 (NO2)=5.96 2 12.5 KCAL 2982,2973, 2964,2925,2914,2911,1641,1507,1481,1464,1431,1318,1284,1263,1214,1188,1182,1148, 1131,1113,946,902,900,827,822,806,722,593,475,247,241.7,136.7 MELIUS DATABASE 1988 D90A 27.28 KCAL CP @ 200 K 0.78% N-NITRO-AZETIDIN T 11/97 G B 102.09292 1.28386051E+01 2.27540814E-02 -8.59766661E-06 1.42856214E-09 -8.70663456E-14 7.35548462E+03 -4.36199680E+01 4.36363512E+00 7.73075634E-03 9.68585080E-05 -1.36307741E-07 5.56913572E-11 1.14684500E+04 9.18578377E+00 1.37257378E+04 C3H6N6O6 RDX 1,3,5-TRIAZINE SOLID CP 290-345 ENGINEERING DESIGN HANBOOK MILITARY PIROTECHNICS SERIES PART ONE AMCP 706-185 (1967) S298 NIST 98 (KRIEN, LICHT, ZIERATH, THERMOCHIM. ACTA,6,(1973),465-472) 18.9 KCAL CP @ 293 K 0.22 % RDX Solid T 4/99 S D 222.11748 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.26955822E+02 2.10620186E+00 -6.38009038E-03 8.94180990E-06 -4.63001831E-09 2.44460154E+04 8.96445093E+02 9.51079498E+03 C3H6N6O6 RDX 1,3,5-TRIAZINE 1 137.8906 137.8906 245.5315 (NO2)=5.97 2 16.7 2770,2767(2),2688,2684(2),1337,1332(2),1295(2),1280,1218(2),1207,1181,1180, 1104(2),1097,1081,1042,1027,1012(2),907(2),818,807,806,762,702(2),638,590,583, 581,554(2),528,501(2),320,307, 303,302,273,266(2),154,152,91.3,90.2,79.03 WU & FRIED J CHEM PHYS 101,(1997),8675 PEPEKIN ET AL, BULL ACAD SCI USSR CHEM SCI (1974),1707 45.89 KCAL CP @ 6000 K 0.54% RDX 135 Triazine T 6/98 G B 222.11748 3.27884812E+01 2.84393334E-02 -1.11821531E-05 1.88280824E-09 -1.15260232E-13 9.54327013E+03 -1.42802148E+02 1.46580269E+00 1.05297168E-01 -5.23365036E-05 -2.70780427E-08 2.44647856E-11 1.84793520E+04 2.07951964E+01 2.30921606E+04 C3H6O PROPIONALDEHYDE DATA FROM CHAO ET AL 1986 EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. STULL WESTRUM & SINKE 1969 -45.90 KCAL CP @ 5000 K 0.37% C2H5CHO T 9/92 G B 58.08004 0.33137982E+01 0.26619606E-01 -0.10475596E-04 0.18815334E-08 -0.12761310E-12 -0.25459603E+05 0.96608447E+01 0.76044596E+01 -0.86403564E-02 0.73930097E-04 -0.79687398E-07 0.28004927E-10 -0.25489789E+05 -0.67643691E+01 -0.23097645E+05 C3H6O ACETONE (CH3-CO-CH3) 2 1 1390.63E-117 0.4888 3 272 3019(2),2972,2963,2937(2),1731,1454,1435,1426,1410,1364(2),1216,1091,1066, 891,877,777,530,484,385 CHAO ET. AL., JPCRD 15,(1986),1369 ATCT A -214.814 +/-0.26 KJ HF298=-51.9 KCAL REF=CHAO & ZWOLINSKI JPCRD 5 (1976), 319. CP @ 6000 0.6% C3H6O Acetone ATcT A G B 58.07914 7.29796974E+00 1.75656913E-02 -6.31678065E-06 1.02025553E-09 -6.10903592E-14 -2.95368927E+04 -1.27591704E+01 5.55638920E+00 -2.83863547E-03 7.05722951E-05 -8.78130984E-08 3.40290951E-11 -2.78325393E+04 2.31960221E+00 -2.58360384E+04 C3H6O PROPYLENEOXIDE METHYL-OXYRANE 1 1 4.657 12.561 14.103 .53 3 895 CM-1 3065(2),3006,2975,2929,2846,1500, 1456(2),1406,1368,1263,1166,1142,1132,1102,1023,950,896,828,745,416,371 SWALEN & HERSHBACH JCP 27,(1957),100 . STULL, WESTRUM & SINKE (1969) -92.76 KJ CP @ 200 K 0.69 % C3H6O Me-Oxyrane A 01/05 G B 58.07914 8.01491079E+00 1.73919953E-02 -6.26027968E-06 1.01188256E-09 -6.06239111E-14 -1.51980838E+04 -1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05 -8.60387185E-08 3.51371393E-11 -1.28446646E+04 1.04244994E+01 -1.11564001E+04 C3H6O TRIMETHYLENE OXIDE (CYCLO),OXETANE 2 1 6.9562 7.1539 12.5119 3146,3094,3070.6(2),3039,3028,1577,1546,1521,1399, 1323,1277,1247,1207,1171,1157,1056,1048,952,935,848,816,775,64.8 BURCAT G3B3 CALC. -61.49 KJ -81.086 KJ HF298=-19.25+/-2 KCAL REF=NIST94; HF298=-80.50 KJ REF=DOROFEEVA ET AL THERMOCHIM. ACTA 194,(1992),9-46 CP @ 200 K *1.3%* C3H6O OXETANE A 11/04 G B 58.07914 6.80716906E+00 1.88824545E-02 -6.79082475E-06 1.09713919E-09 -6.57154952E-14 -1.36547629E+04 -1.35382154E+01 5.15283752E+00 -1.86401716E-02 1.29980652E-04 -1.58629974E-07 6.20668783E-11 -1.13243512E+04 4.73561224E+00 -9.75233898E+03 C3H6O 1 1 2.1255 18.6559 20.1587 (CH3)=0.50297 (CH3O-)=2.08244 3 1 11 KJ 411. CM-1 3379,3192, 3155,3142,3075,3018,1739,1532,1521,1508,1448,1359,1275,1186,1175,1120,984,893, 834,709,526,316 EAST & RADOM JCP 106, (1997),6655] V(3) BURCAT G3B3 CALC. -82.54 KJ -100.378+/-4. KJ HF298=-108.+/-8.4 KJ REF=NIST94 CP @ 6000 K 0.53% C3H6O C2H3-O-CH3 A 01/05 G B 58.07914 7.36862196E+00 1.70579663E-02 -6.02453419E-06 9.59230784E-10 -5.68713111E-14 -1.56713547E+04 -1.12908314E+01 5.33258600E+00 1.55080791E-03 5.77039781E-05 -7.46373993E-08 2.93544408E-11 -1.41076819E+04 4.26255762E+00 -1.20726710E+04 C3H6O CYCLOPROPANOL C3H5-OH 2 1 5.0221 12.2088 14.1629 0.141315 1 1854. CM-1 3728,3242,3226,3156,3146,3110,1530,1479,1437,1315,1239,1206,1200,1134, 1077,1059,994,935,842,822,763,409,403 BURCAT G3B3 CALC -81.907 KJ -101.5 KJ HF298=-114.3 KJ REF=NIST 94 CP @ 200 K 0.6% K ** 1.00%** @ 6000 K 0.5% C3H6O CyC3H5-OH A 01/05 G B 58.07914 8.95739587E+00 1.60217198E-02 -5.65131014E-06 9.01550505E-10 -5.35370086E-14 -1.65852904E+04 -2.45939234E+01 2.12818440E+00 8.44261433E-03 6.99012101E-05 -1.04542243E-07 4.42460530E-11 -1.36496693E+04 1.64564771E+01 -1.22080363E+04 C3H6S THIETHANE CY-C3H6S 2 1 3063(2) 0.148 0.222 0.337 2994(2),2972,2950,2946, 2903,1470,1454,1452,1281,1229,1224,1183,1165,1011,986,974,933,845,823,700,677, 529,114 C.J.NIELSEN ACTA CHEM. SCAN. A 31,(1977), 31. SHAW ET.AL. JPC 92,(1988), 6528 PEDLEY & NAYLOR 1986 CHING-LEN YU & S.H.BAUER PRIVATE COMMUNICATION . 14.48 KCAL CP @ 200 K ***1.10%*** C3H6S THIETHANE T 05/97 G B 74.14664 8.39851867E+00 1.75807579E-02 -6.34783803E-06 1.02801267E-09 -6.16584833E-14 2.99017716E+03 -2.17569867E+01 2.83653731E+00 4.35820504E-03 7.71681730E-05 -1.08731256E-07 4.49661338E-11 5.75902343E+03 1.34578417E+01 7.28657732E+03 C3H7 N-PROPYL RAD CH3CH2CH2* 1 2 2 2 2.5613 2.2406 9.4162 10.1496 10.8387 11.3383 (CH3)=0.4784 (CH2*)=0.278 (CH3)=0.4745 3 2 3 1253.9 CM-1 0 0) 3258,3161,3119,3112,3047,3033,2938,1536,1528,1500,1490,1436,1379, 1284,1187,1093,1064,930,890,761,465,367 3180,3103(2),3043(2),2959, 2953,1522,1510.5(2),1500,1443,1436,1388,1193,1158,1049,955,949,890,413,361 RUSCIC G3B3 CALC 119.149 KJ 108.237 KJ 101.32+/-1. KJ 90.19+/-2 KJ HF298= 100.5 KJ REF= WING TSANG JACS 107,(1985 HF298= 93.3 KJ. REF= WING TSANG JACS 107,(1985),2872 CP @6000 K 0.55% 2025- CP @ 6000 K 0.62% C3H7 n-propyl A 5/05 G B 43.08768 6.49636579E+00 1.77337992E-02 -6.24898046E-06 9.95389495E-10 -5.90199770E-14 8.85973885E+03 -8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 C3H7 i-propyl A 5/05 G B 43.08768 5.30597255E+00 1.89854588E-02 -6.74315384E-06 1.07993730E-09 -6.42785036E-14 7.78748910E+03 -2.23233935E+00 5.47421257E+00 -8.42536682E-03 8.04607759E-05 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 C3H7I 1-IODOPROPANE 1 8.29 38.9476 45.962 6.27 3 698.5 CM-1 2998,2963, 2962(2),2904,2880,2868,1460,1456(2),1433,1380,1344,1279,1195,1167,1075,1036, 1012,880,816,764,503,390,263,189 BRINKMAN & BURCAT SHIMANOUCHI JPCRD 9 (1980) 1221 +/-2. KJ BRAND & AL. CHEM PHYS 76 (1983),114 . -10.2 CP @ 6000 K 0.613 % 1-C3H7I T 5/97 G C 169.99305 8.75274672E+00 1.93877662E-02 -6.96410211E-06 1.12226927E-09 -6.71103091E-14 -8.16015913E+03 -1.73406686E+01 4.99662911E+00 7.01218575E-03 5.68773142E-05 -7.77001229E-08 3.10455636E-11 -6.01366014E+03 7.55650710E+00 -3.84863125E+03 C3H7I 2-IODOPROPANE 1 10.31 38.2149 45.6879 0.5292 3 698.5 CM-1 2997,2978,2961,2937,2925,2890,2882,1468(2)1459,1428,1389,1378,1325, 1210,1153,1113,1020,937,925,879,409,398,230,217 BRINKMAN & BURCAT KLABOE SPECTRACHIMICA ACTA 26A (1970), 87 HF0 BRAND & AL CHEM PHYS 76 (1983), 114 . CP @ 1300 K 0.613 % 2-C3H7I T 5/97 G C 169.99305 8.75725833E+00 1.88631159E-02 -6.76401581E-06 1.09030360E-09 -6.51918852E-14 -9.05136717E+03 -1.66958638E+01 6.01588010E+00 8.83549699E-03 4.05024381E-05 -5.47331103E-08 2.12607652E-11 -7.36100208E+03 1.91161348E+00 -4.91494664E+03 C3H7N CYCLOPROPYLAMINE (C3H5NH2) DRAEGER HARRISON AND GOOD DATA EXTRAPO- LATED THROUGH WILHOIT'S POLYNOMIALS . 77.37 KJ CP @ 1400 K 0.95 % C3H5NH2 L 2/84 G B 57.09499 0.11077434E 02 0.15626516E-01 -0.52517407E-05 0.79408302E-09 -0.43887471E-13 0.43691211E 04 -0.35471283E 02 0.92693955E 00 0.35704415E-01 -0.35520043E-05 -0.24779276E-07 0.13902465E-10 0.75181836E 04 0.18755966E 02 0.93077042E+04 C3H7N CY -C3H6N:-H AZETIDINE 2 1 0.220 0.378 0.382 3358,3003,2961,2932,2920,2871,2862,1499,1458,1450,1341,1321,1252,1244,1196, 1180,1146,1088,1028,990,949,920,910,815,736,648,217 SHAW ET.AL JPC 94, (1990),118 KAMO ET AL NIPPON KAGAKNKAI SHI 8, (1987),1560 TOTAL 23.47 KCAL CP @ 200 K ***1.43%*** C3H7N AZETIDINE T 05/97 G B 57.09532 7.71995188E+00 2.08359439E-02 -7.51341908E-06 1.21565468E-09 -7.28540548E-14 7.40055773E+03 -2.05389040E+01 3.72047052E+00 -9.49272901E-03 1.21925375E-04 -1.56493514E-07 6.25256744E-11 1.03256972E+04 9.61790101E+00 1.18104951E+04 C3H7NO2 1-NITRO-PROPANE 1 13.094016 35.457574 37.3826884 (NO2)=5.96 (CH3)=0.51666 (C2H5)=2.104 2 3 2 0.08 KCAL/MOLE 9.0 KCAL 3.5 KCAL/MOLE (3187,3088,3080,3031),2981,2905,2280,(1907),1567,1447, (1415,1403,1392),1377,1232,1225,(1155,1140,1134,1068,1052),885,796,727,619,601, 569,(474,417,268) NIST 97 PEDLEY & RYLANCE 1977 -29.7 KCAL CP @ 1300 K 0.65% C3H7NO2 T 05/98 G B 89.09412 1.27038541E+01 2.12000123E-02 -7.88951874E-06 1.29872564E-09 -7.87331819E-14 -2.09708557E+04 -3.93362344E+01 2.45041896E+00 2.99807749E-02 2.82471382E-05 -6.00704031E-08 2.66264111E-11 -1.71521009E+04 1.84229851E+01 -1.49455350E+04 C3H7ONO2 NPN N-PROPYL-NITRATE 1 15.235443 51.655271 55.1180418 (NO2)=5.96 (CH3)=0.51666 (C2H5)=3.027 2 3 2 9.1 KCAL/MOLE 9.0 KCAL/MOLE 3.5 KCAL/MOLE 3182,3088,3077,3049,3027,2955,2948,2099,1537,1430, 1413,1403,1401,1359,1341,1300,1161,1155,1129,1108,1105,1025,941,917,815,641,609, 541,461,359,301,244,179. BURCAT TAE SULL WESTRUM & SINKE -41.6 KCAL CP @ 1300 K 0.64% C3H7NO3 NPN T 05/98 G B 105.09352 1.52256437E+01 2.22034122E-02 -8.38746793E-06 1.39150880E-09 -8.47131095E-14 -2.78718897E+04 -5.27407711E+01 4.46362749E+00 2.95649058E-02 3.53085312E-05 -6.91816807E-08 3.01929999E-11 -2.37681986E+04 8.34607830E+00 -2.09338133E+04 C3H7O N-PROPOXY RADICAL 3 -9.0 KCAL CP @ 500 K 0.44% C3H7O N-PROPOXY T 3/96 G F 59.08798 0.84124958E+01 0.19520193E-01 -0.71317071E-05 0.12393621E-08 -0.82483889E-13 -0.87750718E+04 -0.18293360E+02 0.91452571E+00 0.33601264E-01 -0.12282254E-04 -0.10739947E-08 0.72924952E-12 -0.61847956E+04 0.22563171E+02 -0.45289500E+04 C3H8 PROPANE CH3CH2CH3 2 1 2.8899 10.5472 .44202 3 2977,2962,2887,1476,1462,1392,1158,869,369, 2967,1451,1278,940,2968,2887,1464,1378,1338,1054,922,2973,2968,1472,1192,748 CHAO WILHOIT & ZWOLINSKI JPCRD 2, (1973),427 -19.69 KCAL -25.02+/-0.15 KCAL HF298=-104.68+/-0.6 REF=ATCT A CP @ 200 K 0.64% C3H8 g 2/00 G B 44.09562 6.66919760E+00 2.06108751E-02 -7.36512349E-06 1.18434262E-09 -7.06914630E-14 -1.62754066E+04 -1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 -9.20060565E-08 3.64618453E-11 -1.43810883E+04 5.61004451E+00 -1.25900384E+04 1-C3H8O 1-PROPANOL C3H7OH 1 1 1 1855.1 1660.2 (CH3)=0.5050 (OH)=0.1361 (-CH2OH)=1.5635 0.4591 0.1321 1.493 3 1 1 3 3 1004. CM-1 279.8 CM-1 1105. 954.64 CM-1 279.8 808 CM 3705,2971,2970,2941,2924,2911,2903, 2877,1465,1462,1461,1459,1394,1388,1330,1255,1227,1180,1075,1056,1003,917,880, 862,524,920,349. 3680,2940(7),1478,1463,1450(2),1393,1381,890,860,730,463,1341,1299,1272, 1220,1103,1066,1052,971,916 CHAO ET. AL. JPCRD 15 (1986),1369 . -231.342 KJ -255.2 KJ CP @ 200 K 0.69% C3H8O 1propanol g 2/00 G B 60.09502 8.52377408E+00 2.10371210E-02 -7.48398370E-06 1.19958663E-09 -7.14873013E-14 -3.50702414E+04 -1.77857176E+01 5.41877541E+00 -5.75566129E-04 8.51215375E-05 -1.11060442E-07 4.43007063E-11 -3.28368377E+04 5.29974117E+00 -3.06933301E+04 (CH3)2CHOH 2-PROPANOL 3 1831.0E-117 (CH3)=0.5036 (OH)=0.1281 3 1 30.4 CM-1 -86.2 CM-1 1399 401.3 CM-1 3650,2940(6),2875,1475(2), 1460(2),1387,1367,1340,1256(2),1153,1130,1072,955(2),940,818,488,427,373 ( CHAO ET. AL. JCPRD 15 (1986),1369 -248.59 KJ -272.7 KJ HF298=-271.53+/-0.24KJ REF=ATCT A CP @ 200 K 0.56% C3H8O 2propanol g 2/00 G B 60.09502 9.64183701E+00 2.00230715E-02 -7.11967189E-06 1.14138950E-09 -6.79935249E-14 -3.74835623E+04 -2.56288343E+01 4.30755345E+00 1.02582798E-02 6.19565411E-05 -9.02973802E-08 3.73936384E-11 -3.49249212E+04 7.55995822E+00 -3.27980843E+04 C3H8O2 CH3-O-CH2-O-CH3 DIMETHOXYMETHANE 1 1 5.8896 30.1703 32.9248 (CH3-1)=0.51501 (CH3-2)=0.52847 (CH3O-1)=4.03274 (CH3O-2)=3.4016 3 APROX 900.CM-1 3151,3143,3096,3131, 3030,3010,2988,2910,1557,1542,1536,1518,1515,1511,1495,1455,1316,1254,1237,1209, 1190,1183,1142,1130,996,974,560,385,326 BURCAT G3B3 CALC -321.133 KJ -345.967 KJ HF298=-348.2 +/-0.79 KJ REF=PILCHER & FLETCHER TRANS. FARAD SOC 65 (1969),2326 HF298=-82.8+/-2.KCAL REF=NIST 94; HF298=-81.83 KCAL REF=THERM; HF298=-83.53 KCAL REF=THERGAS CP @ 6000 K 0.59% CH3-O-CH2-O-CH3 A 11/04 G B 76.09442 8.95642008E+00 2.30964860E-02 -8.31918887E-06 1.33721431E-09 -7.96344608E-14 -4.60512444E+04 -1.76089627E+01 6.78227799E+00 7.94775082E-03 5.06843864E-05 -6.50264081E-08 2.46032899E-11 -4.43162724E+04 -9.93097382E-01 -4.16099797E+04 C3N2O OXOPROPANDINITRILE NC-CO-CN 2 1 14666. E-117 2230,1711,712,553,127.5,307,712,208.2,2230,1124,550,245.2 DOROFEEVA ET AL, 30, (2001), 475 246.5+/-6.4 KJ 247.5+/-6.4 KJ CP @ 1300 K 0.45% C3N2O NC-CO-CN T 6/03 G B 80.04498 1.02505353E+01 5.52056426E-03 -2.08011128E-06 3.46449568E-10 -2.11883184E-14 2.60628607E+04 -2.36322120E+01 2.90255868E+00 3.60774698E-02 -5.74096105E-05 4.90465390E-08 -1.66007074E-11 2.77164324E+04 1.21451730E+01 2.97672382E+04 C3O2 TRC (API) APRIL 30 1984 -93.64 KJ C3O2 L 7/88 G B 68.03180 0.84617494E+01 0.48155296E-02 -0.18093067E-05 0.30078642E-09 -0.18372137E-13 -0.14327160E+05 -0.17060508E+02 0.21966949E+01 0.31455190E-01 -0.50745522E-04 0.43579038E-07 -0.14735014E-10 -0.12946099E+05 0.13298479E+02 -0.11262239E+05 C4 2 3 4000. STATWT=2 6000. STATWT=6 8000. STATWT=1 14000. STATWT=2 19564. STATWT=6 24000. STATWT=8 28000. STATWT=2 16.3 2570,1100,2170,440(2),200(2) TSIV 1033.9 KJ C4 R 79 G B 48.04400 0.56307710E+01 0.48313818E-02 -0.15041681E-05 0.20289460E-09 -0.10036092E-13 0.12250094E+06 -0.29887309E+01 0.33227750E+01 0.20259234E-01 -0.37345213E-04 0.35685909E-07 -0.12771861E-10 0.12272364E+06 0.68097958E+01 0.12434933E+06 C4CL2 DICHLOROBUTADIYNE DICHLORODIACETYLENE CLCC-CCCL 2 1 161.6125 2365,2259,1236,766,570(2),391,308(2),207(2),83.84(2) BURCAT G3B3 CALC MP2(FULL)/SCF 447.208 KJ 453.592 KJ CP @ 1300 K 0.35% C4CL2 A 04/05 G B 118.94820 1.17620201E+01 4.49306295E-03 -1.68019233E-06 2.78485278E-10 -1.69756991E-14 5.05450809E+04 -3.06261220E+01 3.66699045E+00 4.35315160E-02 -7.95853289E-05 7.22522258E-08 -2.50290031E-11 5.20982332E+04 7.46823673E+00 5.45542220E+04 C4CL6 PERCHLORO-1,3-BUTADIENE 2 102.47612 201.1241 265.3158 1832,1764,1309,879,859,787,784,691,605,574,414,378,366,365,274, 271.5,227.7,180.4,168.4,129.15,111.7,68.47,61.56,29.2 MOPAC6 PM3 CALC. THERGAS EST. -23.1 KCAL HF298=-2.55 KCAL PM3 EST CP @ 1200 K 0.32% ** C4CL6 Butadiene T 08/00 G D 260.76020 2.21980993E+01 5.83006041E-03 -2.25806563E-06 3.82826576E-10 -2.36983327E-14 -1.93181619E+04 -7.45658167E+01 5.11650693E+00 7.63368754E-02 -1.23398475E-04 1.00027196E-07 -3.19528806E-11 -1.56350963E+04 8.26053886E+00 -1.16243050E+04 C4F2 PERFLUOROBUTADIYNE PERFLUORODIACETYLENE FCC-CCF 2 1 79.7196 2487,2390,1457,1100,569,523(2),344(2),292(2),121(2) BURCAT G3B3 CALC 210.191 KJ 215.31 CP @ 1300 K 0.40% C4F2 A 04/05 G B 86.03961 1.10453397E+01 5.13392597E-03 -1.91094842E-06 3.15777482E-10 -1.92092174E-14 2.20569787E+04 -2.97095866E+01 2.65028548E+00 4.59479327E-02 -8.43662381E-05 7.74072161E-08 -2.70743107E-11 2.36682868E+04 9.76166049E+00 2.58955296E+04 C4F6 PERFLUORO 1-3 BUTADIENE 1 42.1018 80.1264 116.0475 132.823 2850. 1796,1381,1138,933,702,660,529,464,396, 375,329,181,1765,1329,1189,972,633,547,520,422,293,259,204 WURREY, BUCY AND DURIG 240. KCAL ATKINSON & STEDMAN J. CHEM. SOC (1962), 512 @ 1300 K 0.44 % . HF298=- C4F6 T 12/82 G B 162.034391 0.20649826E+02 0.63778609E-02 -0.24356023E-05 0.40486192E-09 -0.24477111E-13 -0.12834769E+06 -0.75434682E+02 0.61921721E+01 0.40591445E-01 -0.14628447E-04 -0.22981666E-07 0.15799126E-10 -0.12425062E+06 0.15772644E+00 -0.12077197E+06 C4F6 PERFLUOROCYCLOBUTENE 2 53.90 64.95 87.73 1799,1418, 1387,1136,966,684,469.2,286,1182,493,337,174,98,1282,638,187,146,1259,1171,983, 579,429,238,217 NIELSEN AND EL-SABEN 289.4 KCAL ATKINSON & STEDMANN J. CHEM. SOC (1962), 512. @ 1300 K 0.53 % HF298=- F6C4 T 12/82 G B 162.03439 0.19723373E+02 0.81368275E-02 -0.30685842E-05 0.50541860E-09 -0.30311613E-13 -0.15313506E+06 -0.72023473E+02 0.60944862E+01 0.36527760E-01 -0.68788740E-05 -0.24970031E-07 0.14493539E-10 -0.14896744E+06 0.49672994E+00 -0.14563498E+06 C4F8 PERFLUOROCYCLOBUTANE ESTIMATED USING NIST 1994 TO 1000 K, EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS -1513.6 KJ CP @ 500 K *1.25%* C4F8 CY T 11/94 G F 200.03123 0.25859659E+02 0.14057850E-01 -0.86342611E-05 0.18743110E-08 -0.13985280E-12 -0.19308325E+06 -0.10861981E+03 -0.64087603E+01 0.11778844E+00 -0.15735373E-03 0.11577968E-06 -0.37112295E-10 -0.18418883E+06 0.56186329E+02 -0.18204320E+06 C4F10 PERFLUOROBUTANE (FC-3-1-10) 18 -510.85 KCAL CP @ 1400 K 0.19% C4F10 T 12/94 G E 238.02803 0.30442529E+02 0.87222991E-02 -0.36625862E-05 0.67841011E-09 -0.46225435E-13 -0.26830628E+06 -0.12239409E+03 -0.43510861E+00 0.11003166E+00 -0.12712106E-03 0.66741713E-07 -0.13106885E-10 -0.26083419E+06 0.32565014E+02 -0.25707075E+06 C4H RAD 1 0 STATWT=4 350. STATWT=2 0.1558 3485,2283,2116,910,565(2), 473(2),204(2) 3474,2129,1864,889,695,424,186,565,473,204 KIEFER, SIDHU, KERN, XIE, CHEN & HARDING (1992) LST SQ ERROR CP 192.0 KCAL C4H T 12/91 G B 49.05194 0.77680939E+01 0.49850386E-02 -0.17648839E-05 0.28217408E-09 -0.16779623E-13 0.93912126E+05 -0.14159577E+02 0.13210657E+01 0.38562824E-01 -0.71343174E-04 0.65319977E-07 -0.22607050E-10 0.95021629E+05 0.15554575E+02 0.96617600E+05 C4H2 BUTADIYNE 2 1 19.1411 3329(2),2184,874,2020,627(2) 4822),630(2),231) SHIMANOUCHI (WEBBOOK) BURCAT G3B3 CALC. 109.54 KCAL HF298=110.9 KCAL REF KIEFER SIDHU KERN ET AL COMB SCI TECH.82,(1992), 101-130 CP @ 1300 K 0.34% C4H2 butadiyne T 07/04 G B 50.05868 8.68978130E+00 6.69732229E-03 -2.34774865E-06 3.72759231E-10 -2.20554548E-14 5.19942624E+04 -2.20010465E+01 -5.84768273E-01 5.33506727E-02 -9.50805952E-05 8.37959674E-08 -2.80912179E-11 5.36111160E+04 2.09878997E+01 5.51203407E+04 C4H2N2 FUMARONITRILE TRANS-NC-CH=CH-CN 2 1 1.7899 56.8850 58.6750 3213,3207,2357,2340,1680,1334,1304,1034(2),982,864,566,539,537, 391,258,137,127.4 BURCAT G3B3 CALC. 334.8 KJ 331.+/-3 KJ HF298=340+/-3 KJ REF=BOYD ET AL JPC 71,(1967),2187 CP @ 1300 K 0.47% C4H2N2 Fumaroni T 05/04 G B 78.07216 1.02609796E+01 1.05849090E-02 -3.83686580E-06 6.23219249E-10 -3.74697958E-14 3.56975913E+04 -2.56899378E+01 3.08972201E+00 3.01705916E-02 -2.22304023E-05 6.22606240E-09 3.38798598E-13 3.77312220E+04 1.14967588E+01 3.98094704E+04 C4H3 E-1-BUTENE-3-YNE-1-YL RADICAL 1 2 1.2292 17.5117 18.7408 3496,3266,3050,2226,1653,1283,1029,824,817,683,635,587,537,351, 229 BURCAT G3B3 CALC KLIPPENSTEIN & MILLER JPC A 109,(2005),4285; G3 CALC AND M-C CALC KROKIDIS ET AL IJCK 33,(2001),808 ) 130.34 KCAL 129.81 KCAL 130.8 KCAL 131.38 KCAL 125.96 KCAL CP @ 6000 K 0.40% C4H3 E,1-butene- T 06/04 G B 51.06662 8.44631306E+00 9.07291526E-03 -3.18681201E-06 5.06725048E-10 -3.00149855E-14 6.20007365E+04 -1.77938854E+01 5.54263934E-01 3.86185425E-02 -4.70818280E-05 3.06240321E-08 -7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 C4H3 I-1-BUTENE-3-YNE-2-YL RADICAL 1 2 2.872 20.2654 20.5526 3485,3154,3095,2034,1816,1466,997,911,882,626,580,446,251,140, 111 BURCAT G3B3 CALC KLIPPENSTEIN & MILLER JPC A 1009,(2005),4285; G3 CALC AND M-C CALC KROKIDIS ET AL IJCK 33,(2001),808) 119.92 KCAL 119.94 KCAL 119.3 KCAL 120.89 KCAL 119.39 KCAL CP @ 6000 K 0.40% C4H3 1-butene-3 T 06/04 G B 51.06662 8.51181244E+00 9.03337808E-03 -3.17602594E-06 5.05276458E-10 -2.99379699E-14 5.71046116E+04 -1.51017769E+01 3.37964170E+00 2.70498840E-02 -2.90761572E-05 1.83027765E-08 -4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 C4H3 1,2,3-BUTATRIENE-4-YL CH2=C=C=CH* HAS THE SAME CONFIGURATION SIZE MOMENTS OF INERTIA AND VIBRATIONS AS I-1-BUTENE3-YNE-2-YL, BURCAT G3B3 CALC 119.92 KCAL 120.89 KCAL 119.39 KCAL C4H4 1-BUTEN-3YN 1 1 2.6299 17.8397 19.4696 3495,3265,3179,3160,2224,1691,1463,1336,1122,1013,945,899,715,631,588,559, 339,229 BURCAT G3B3 CALC 70.37 KCAL 68.8 KCAL HF298=70.5 KCAL REF=NIST 2004 ROTH ET AL CHEM BER 124, (1991) 2499-2521 A0=1.678094245 B0=.158273884 C0=.14442624 DJ=6.4E-08 DJK=-277.5E-08 DK=8499.2E-8 NU=3330,3116, 3068,3030,2111,1599,1415,1312,1096,874,625,539,217,974,927,677,618,304 HF0=75.3 KCAL REF=TORNENG ET AL., SPECTROCHIM. ACTA 36A (1989) 975. CP @ 6000 K 0.48% C4H4 1-butene-3 T 06/04 G B 52.07456 7.98456038E+00 1.20558816E-02 -4.23587475E-06 6.73646140E-10 -3.99059864E-14 3.11993029E+04 -1.67958975E+01 1.37368786E+00 2.88801256E-02 -1.46863874E-05 -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 CYCLOBUTADIENE 4 1 360.E-117 3050,1510,1120,900(3), 1100,570(2),1235,770,3030(2),1240,720,3040,1520,990 DOROFEEVA, GURVICH & JORISH JCPRD 15 (1986), 437. . 385 KJ CP @ 6000 K 0.54% C4H4 CY T 2/90 G B 52.07576 0.80419352E+01 0.12520407E-01 -0.45234623E-05 0.73313766E-09 -0.44012214E-13 0.42510913E+05 -0.21127639E+02 0.12789207E+01 0.13420710E-01 0.41197797E-04 -0.69893781E-07 0.30724360E-10 0.45086412E+05 0.17678892E+02 0.46304593E+05 C4H4N2 PYRAZINE (SIX MEMBERED RING WITH N IN PARA POSITION) 4 1 12.8266 13.8011 26.6277 3037,3031,3015,3014,1615,1579,1493,1404, 1337,1215,1227,1074,1010,1003,1001,995,982,935,801,748,695,584,435.7,380.6 C. MELIUS DATABASE PEDLEY, NYLOR & KIRBY . 46.8+-0.3 KCAL CP @ 200 K **1.06 %** C4H4N2 PYRAZINE T 9/96 G B 80.08924 0.10551339E+02 0.16036746E-01 -0.58863657E-05 0.96422235E-09 -0.58315531E-13 0.18418344E+05 -0.33943388E+02 0.13116930E+01 0.14100415E-01 0.64443831E-04 -0.10163885E-06 0.43390536E-10 0.22143754E+05 0.19991866E+02 0.23550540E+05 C4H4N2 PYRIMIDINE (SIX MEMBERED RING WITH N IN ORTO POSITION) 2 1 13.10379 13.46 26.57 3045,3033,3015,3010,1608,1607.5,1466,1405, 1357,1214,1126,1083,1040,1039,1032,1010,985,978,813.7,704,671,610,411.7,371.3 C.MELIUS DATABASE PEDLEY, NAYLOR & KIRBY . 47.0+-0.2 KCAL CP @ 200 K **1.08 %** C4H4N2 PYRIMIDINE T 9/96 G B 80.08924 0.10431658E+02 0.16150995E-01 -0.59292286E-05 0.97133853E-09 -0.58749686E-13 0.18552038E+05 -0.33249214E+02 0.16371390E+01 0.11977423E-01 0.68383238E-04 -0.10465037E-06 0.44218587E-10 0.22212482E+05 0.18656416E+02 0.23651183E+05 C4H4N2 SUCCINONITRILE NC-CH2-CH2-CN 2 1 14.7588 28.7459 42.432984 8.4926 2 1329. CM-1 2952,2948,2899,2884,2441, 2439,1374,1354,1316,1304,1108,1096,1083,979,978,898,822,669,511,435,414,287,135 PM3 RAPPAPORT WESTRUM & ANDREWS JACS 93 (1971),4363 221.172 KJ 209.7+/-0.9 KJ 45. KCAL 50.1 KCAL CP @ 6000 K 0.52% C4H4N2 Succinonitr T 12/03 G B 80.08804 1.14626097E+01 1.43425847E-02 -5.26374167E-06 8.61140761E-10 -5.20073439E-14 2.02962879E+04 -3.23404065E+01 2.92554100E+00 2.74517845E-02 9.39908894E-06 -3.65605156E-08 1.81346873E-11 2.31092217E+04 1.41181715E+01 2.52209691E+04 C4H4O FURAN (CY) 2 1448.6 3167,3161,3140,3129,1556,1491, 1384,1267,1180,1140,1066,1040,995,873,871,863,838,745,728,613,603 CHAO ET. AL, JPCRD 15,(1986),1369 STULL WESTRUN & SINKE . -8.29 KCAL CP @ 200 K **1.24%** C4H4O FURAN T 03/97 G B 68.07516 9.38935003E+00 1.40291241E-02 -5.07755110E-06 8.24137332E-10 -4.95319963E-14 -8.68241814E+03 -2.79162920E+01 8.47469463E-01 1.31773796E-02 5.99735901E-05 -9.71562904E-08 4.22733796E-11 -5.36785445E+03 2.14945172E+01 -4.17166616E+03 C4H4O VINYL-KETENE H2C=CHCH=C=O 1 1 2.0666 35.5806 37.6472 2.8084 1 3252. CM-1 3255,3196,3173,3167,2219,1702,1491,1375,1335, 1199,1128,1019,932,886,711,630,561,498,410,167 ACROLEIN IN BAADEM ET AL. MOLEC. PHYS. 98,(2000),329] BURCAT G3B3 CALC. 31.980 KJ 22.719 KJ HF298=1.82 KCAL. REF=ZHONG & BOZZELLI JPC-A 102 (1998), 3537. CP @ 1300 K 0.56% C4H4O Vin-KETENE A 1/05 G B 68.07396 9.74850463E+00 1.37125055E-02 -5.05430099E-06 8.25446463E-10 -4.97385204E-14 -1.55172564E+03 -2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 C4H4O2 1,4-DIOXIN (HEXA-DIENE-RING) 8 1 13.409619 15.61557 29.02519 3273,3270,3253,3249,1787,1731,1437,1343,1319,1248,1078,1065, 1040,940,911,880,873,759,758,704,546,525,444,88 ZHU & BOZZELLI JPCRD 32,(2003),1713 200 K 0.82 -71.5 KJ -86.+/-7 CP @ C4H4O2 1,4-Dioxin T 02/04 G B 84.07336 1.11139149E+01 1.50834237E-02 -5.43916242E-06 8.80792712E-10 -5.28558988E-14 -1.54311253E+04 -3.59861821E+01 1.14925397E+00 2.38202086E-02 3.55747174E-05 -7.14339238E-08 3.24758569E-11 -1.19332134E+04 1.95762599E+01 -1.03433636E+04 C4H4S THIOPHENE (CY) 2 4192. 3126,3125,3098(2),1507,1409,1360, 1256,1085,1083,1036,898,872,867,839,751,712,683,608,565,452 DOROFEEVA AND GURVICH 1995 114.9 KJ CP @ 200 K 0.99% C4H4S Thiophene T 03/97 G B 84.14176 1.03361791E+01 1.31485110E-02 -4.75133660E-06 7.70341282E-10 -4.62623029E-14 9.14755147E+03 -3.14959122E+01 -5.33958016E-01 3.04279440E-02 1.57128681E-05 -5.21636175E-08 2.60141958E-11 1.25779686E+04 2.72103378E+01 1.38192148E+04 N-C4H5 E-1,3-BUTADIENE-1-YL RADICAL CH2=CHCH=CH* 1 2 1.7022 18.3952 20.0974 1.69319 1 524 CM-1 3267, 3249,3178,3164,3042,1707,1649,1464,1330,1269,1192,1036,960,929,857,810,729,565, 513,299 BURCAT G3B3 CALC 89.321 KCAL 86.84 KCAL HF298=85.97 KCAL REF=KROKIDIS, FRENKLACH ET AL INT J CHEM KINET 33,(2001),808-820 CP @ 6000 K 0.50% C4H5 E-1,3dien1yl T 05/04 G B 53.08250 8.11183574E+00 1.42276370E-02 -5.02419535E-06 8.00816580E-10 -4.75459802E-14 4.00134524E+04 -1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 I-C4H5 1,3-BUTADIENE-2-YL CH2=CHC*=CH2 RADICAL 1 2 1.9927 19.1243 20.5443 3279,3183,3154,3134,3098,1929,1518,1480,1398,1210, 1102,1000,941,915,881,737,575,529,494,228,217.5 BURCAT G3B3 CALC . 77.69 KCAL 75.34 KCAL CP @ 6000 K 0.49% C4H5 1,3-Butadi T 05/04 G B 53.08250 8.58761100E+00 1.42683804E-02 -5.04812095E-06 8.06555355E-10 -4.79335634E-14 3.40836919E+04 -1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 C4H5 1,2-BUTADIENE-4-YL *CH2CH=C=CH2 RADICAL 1 2 1.9936 19.1221 20.5430 0.35086 2 3279,3183,3154, 3134,3098,1929,1518,1480,1398,1210,1102,1000,941,915,881,737,575,529,494,228 BURCAT G3B3 CALC . 77.69 KCAL 75.34 KCAL CP @ 6000 K 0.49% C4H5 1,2-butadi T 05/04 G B 53.08250 8.62801071E+00 1.37278200E-02 -4.83938983E-06 7.71244955E-10 -4.57512509E-14 3.41638737E+04 -1.90962775E+01 1.49752318E+00 3.09380729E-02 -1.29703258E-05 -7.79553217E-09 6.57219652E-12 3.62176515E+04 1.82157058E+01 3.79123436E+04 C4H5 2-BUTAYN-4-YL CH3-CC-CH2* C4H5 1-BUTAYN-3-YL HCC-*CH-CH3 1 2 2.1573 19.0936 20.7315 0.50605 3 2400 CM-1 3488,3169,3137,3059, 3020,2032,1522,1505,1431,1410,1164,1111,1019,876,602,598,557,420,314,216 JANOSCHEK & ROSSI INT J. CHEM. KINET 2004 325.987 KJ 316.53 KJ HF298=295.0+/-9.2 KJ REF=MCMILLAN & GOLDEN 1982 CP @ 1300 K 0.51% C4H5 1-butyne-3yl A 11/04 G B 53.08250 9.21468577E+00 1.34950214E-02 -4.82557552E-06 7.76743641E-10 -4.64080569E-14 3.40842790E+04 -2.25150877E+01 2.15910182E+00 3.04425273E-02 -1.62521254E-05 -1.73750743E-10 2.43871422E-12 3.62155591E+04 1.46844795E+01 3.80695916E+04 C4H5N PYRROLE (CY) (AZOLE, IMIDOLE) 2 1586.5 3527,3148,3140, 3125,3116,1530,1467,1422,1382,1287,1144,1134,1074,1048,1016,881,869,865,826,721, 710,618,601,474 DAS ET.AL JPCRD 22,(1993),659 108.18+/-0.81 KJ CP @ 200 **2.1%** C4H5N PYRROLE T 8/95 G B 67.09044 0.97727000E+01 0.16111112E-01 -0.57690298E-05 0.92973976E-09 -0.55604978E-13 0.82631988E+04 -0.30359085E+02 0.38558756E+00 0.18943518E-01 0.52673009E-04 -0.91458921E-07 0.40445724E-10 0.11750328E+05 0.23102254E+02 0.13010989E+05 C4H5N CYCLOPROPANE CARBONITRILE C3H5-CN 2 52.966 245.88 259.39 222(2),527,543,736,808,821,880,941,1049,1070,1088,1125,1180,1195,1344,1442, 1468,2264,3040,3044,3052,3094,3120 DUBNIKOVA & LIFSHITZ J. PHYS. CHEM 102, (1998),5876-5885 FUCHS HALLMAN PERLMAN CANAD. J. CHEM. 60 (1982),1832. . 44.0+/-0.2 KCAL CP @ 200 K 0.80% C4H5N CY S 03/01 G B 67.09044 9.60414996E+00 1.64051790E-02 -5.90335510E-06 9.54135951E-10 -5.71660226E-14 1.75974846E+04 -2.29869919E+01 2.25946164E+00 1.66431455E-02 4.50396029E-05 -7.61575623E-08 3.32182961E-11 2.04650359E+04 1.94239060E+01 2.21415333E+04 C4H6 1-BUTAYNE ETHYLACETYLENE HCC-C2H5 CALC. FROM TRC TABLE 10/93 TO 1500 K AND EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 800-6000 K. 178.8 KJ 165.2 KJ CP @ 2500 K 0.44% C4H6 1 butyne L 10/93 G C 54.09044 7.81179394E+00 1.79733772E-02 -6.61044149E-06 1.05501491E-09 -6.19297169E-14 1.61770171E+04 -1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06 -2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04 C4H6 2-BUTAYN (DIMETHYLACETYLENE) 2 1 1.0605 25.0029 0.2620 25. CM-1 213(2),371(2),725, 1125,1029(2),1050(2),1380(2),1448(2),1468(2),2270,2916,2966(2),2976(3) B3LYP] (ONE ROTATION ONLY) YOST OSBORNE GARNER JACS 63,(1941),3492 STULL, WESTRUM & SINKE 1969 34.97 KCAL HF298=146.314+/-4. KJ REF=BURCAT G3B3 CALC; HF298=145.767+/-0.769 KJ REF=ATCT A CP @ 1300 K 0.60 % C4H6 Dimethyl Ac A 1/05 G B 54.09044 7.26055302E+00 1.80160845E-02 -6.47062409E-06 1.04411453E-09 -6.24741250E-14 1.39644246E+04 -1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 1,3-C4H6 1,3-BUTADIENE CH2=CH-CH=CH2 2 1 1.9937 19.0347 21.0184 1.79466 1 524 CM-1 3246(2), 3164.5(2),3158,3147,1730,1677,1496,1435,1331,1329,1241,1065,1011,1004,932,928, 907,782,540,516,297 BURCAT G3B3 CALC . 26.49 KCAL CP @ 200 K 0.58% C4H6 1,3-butadi T 05/04 G B 54.09044 7.62637466E+00 1.72523403E-02 -6.09184911E-06 9.70800102E-10 -5.76169721E-14 9.55306395E+03 -1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 C4H6 1,2-BUTADIENE CH2=C=CH-CH3 2 1 2.4309 20.1467 21.4816 0.50734 3 1230. 3206,3144,3139,3129,3089,3039, 2078,1533,1514,1501,1435,1385,1164,1106,1072,1038,901,887,869,580,541,355,215 BURCAT G3B3 38.555 KCAL HF298=38.77 KCAL REF=PROSEN MARON & ROSINI J. RES NBS 46,(1951),106-112 CP @ 6000 K 0.53% C4H6 1,2-butadi T 07/04 G B 54.09044 8.13872997E+00 1.68655431E-02 -5.97324908E-06 9.54915173E-10 -5.67693708E-14 1.55467985E+04 -1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 -4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 C4H6 CYCLOBUTENE 2 1 550*10E-117 3063,2941,1564, 1448,1185,1113,981,883,2955,1142,1000,909,327,3056,2934,1430,1294,1212,1013,890, 2961,1074,846,636 DOROFEEVA, GURVICH & JORISH JPCRD 15(1986) 437. 156.7 KJ HF298=156.88+/-1.48 REF=ATCT A CP @ 200 K ** 1.41%** C4H6 cyclo- g 8/00 G 54.09044 7.84858086E+00 1.80812930E-02 -6.53186893E-06 1.05842182E-09 -6.35254402E-14 1.46153466E+04 -2.08980502E+01 2.91633480E+00 -3.20585234E-03 1.00263587E-04 -1.34248191E-07 5.46670225E-11 1.74732235E+04 1.24816831E+01 1.88465706E+04 C4H6CL2 1,4-DICHLOROBUTENE-1 CHCL=CH-CH2CH2CL 1 1 17.2655 98.3223 110.5489 (CH2CL)=14.1636 1 1 1341. CM-1 1420.CM-1 3232,3179,3161, 3106,3095,3016,1715,1512,1498,1389,1355,1332,1294,1248,1193,1090,1043,976,937, 880,818,783,663,471,391,319,231,169 RUSCIC & BURCAT IR(CHCL BURCAT G3B3 CALC -34.587 KJ -51.882 KJ HF298=-13.9 KCAL EST. REF=WEISSMAN & BENSON PROG ENERGY COMB. SCI. 15,(1989),273 CP @ 200 K 0.55% C4H6Cl2 1,4-DiCl A 1/05 G B 124.99584 1.40516768E+01 1.60921842E-02 -5.80441963E-06 9.39283307E-10 -5.63156326E-14 -1.22360631E+04 -4.07945919E+01 4.62931051E+00 2.13073668E-02 4.38338745E-05 -8.04356336E-08 3.58874909E-11 -8.81241814E+03 1.23974998E+01 -6.23988666E+03 C4H6CL2 3,4-DICHLOROBUTENE-1 CH2=CH-CHCL-CH2CL 1 1 24.4567 63.7650 84.7048 (CH2CL)=11.5823 1 1 1341. CM-1 1420.CM-1 3263,3195, 3184,3170,3127,3098,1737,1508,1468,1368,1337,1336,1259,1196,1097,1076,1026, 1006,964,853,753,708,662,502,357,299,250,189 RUSCIC BURCAT] IR(CH2 BURCAT G3B3 CALC -36.121 KJ -53.572 KJ HF298=-16.5 KCAL EST. REF=WEISSMAN & BENSON PROG ENERGY COMB. SCI. 15,(1989),273 CP @ 200 K 0.54% C4H6Cl2 3,4-Dich A 1/05 G 124.99584 1.40848232E+01 1.62550619E-02 -5.81516500E-06 9.32238501E-10 -5.54701708E-14 -1.24076239E+04 -4.17350351E+01 4.06180136E+00 2.62058396E-02 3.31510353E-05 -7.07152661E-08 3.26980783E-11 -8.98755786E+03 1.37617837E+01 -6.44318619E+03 C4H6O 2,5-DIHYDROFURAN (1- OXOLENE CY) CHAO ET. AL. JPCRD 15,(1986),1369 EXTRAPOLATED 1600-5000 K USING WILHOIT'S POLYNOMIALS KUDCHADKER, KUDCHADKER & WILHOIT TRC 1978 KEY CHEMICALS DATA BOOK- FURAN, DIHYDROFURAN, TETRAHYDROFURAN . -108.78 KJ CP @ 200 K 0.10% C4H6O 2,5DHFURAN T 3/97 G B 70.09104 8.60658242E+00 2.08310051E-02 -8.42229481E-06 1.56717640E-09 -1.09391202E-13 -1.76177415E+04 -2.32464750E+01 2.67053463E+00 4.92586420E-03 8.86967406E-05 -1.26219194E-07 5.23991321E-11 -1.46572472E+04 1.45722395E+01 -1.30831522E+04 C4H6O4 DIACETYLPEROXIDE CH3-CO-O-O-CO-CH3 2 1 DOROFEEVA ET AL. JPCRD 30,(2001),475. . CP @ 2300 K 0.80 % CH3CO-OO-CO-CH3 T 8/03 G C 118.08804 1.47808728E+01 2.21808904E-02 -8.32215014E-06 1.39901235E-09 -8.64737754E-14 -6.68299981E+04 -4.65855726E+01 3.60213807E+00 3.52492892E-02 2.10387409E-05 -5.57591215E-08 2.58211049E-11 -6.28644087E+04 1.54613635E+01 -6.01358348E+04 C4H6S 2,5-DIHYDROTHIOPHEN DOROFEEVA & GURVICH JPCRD 24,(1995),1351 EXTRA- POLATED USING WILHOIT'S POLYNOMIALS . 86.9 KJ CP @ 200 K 0.85% 2,5 C4H6S T 3/97 G B 86.15764 1.00854835E+01 1.90975958E-02 -7.20771905E-06 1.28890804E-09 -8.80278600E-14 5.53885520E+03 -2.96760237E+01 1.04681536E+00 2.39100306E-02 4.05153733E-05 -7.65294400E-08 3.42334612E-11 8.85389773E+03 2.14459803E+01 1.04516081E+04 C4H7 TT-1-BUTENE-1-YL *CH=CHCH2CH3 1 2 3.4110 19.5128 20.1897 (CH3)=0.511592 (C2H5)=2.0821 3 2 1049.3 CM-1 524.6 CM-1 3257,3124,3115,3090,3047,3030,3023,1696,1536,1527, 1512,1435,1365,1309,1270,1150,1100,1030,920,828,801,782,655,420,331 G3B3LYP CALC MILLER JPC-A, 108,(2004),2268-2277 62.8 (CC)=63.3+/-0.75 KCAL CP @ 6000 K 0.55% C4H7 tt-1buten- T 05/04 G B 55.09838 8.15646382E+00 1.90308835E-02 -6.73262214E-06 1.07333098E-09 -6.36886441E-14 2.55826427E+04 -1.61428872E+01 4.19857522E+00 1.19616999E-02 4.23864923E-05 -6.30299109E-08 2.59475110E-11 2.75256555E+04 8.57181248E+00 2.95712937E+04 C4H7 TRANS-1-BUTENE-2-YL CH2=C*CH2CH3 1 2 3.1683 20.4680 21.5460 0.511592 3 979.3 CM-1 3171,3131,3128,3057(2), 3043,2963,1761,1535,1526,1488,1446,1435,1351,1288,1140,1100,1029,970,881,841, 788,555,366,286,217 G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 59.4+/-0.75 KCAL (CIS)=59.3 KCAL CP @ 6000 K 0.56% C4H7 trans-1-Bu T 05/04 G B 55.09838 8.16688868E+00 1.95680375E-02 -6.95694878E-06 1.11504166E-09 -6.64079384E-14 2.37537003E+04 -1.77041242E+01 3.77145965E+00 1.46544157E-02 3.70080802E-05 -5.72714455E-08 2.36641011E-11 2.58014506E+04 9.11906641E+00 2.78022108E+04 C4H7 TRANS-2-BUTENE-2YL CH3C*=CHCH3 1 2 1.9855 24.1643 (CH3)=0.511592 3 489.7 CM-1 454.8 CM-1 3134,3089,3081,3065,3035,3017,2982,1789,1520,1514,1506,1488,1432,1426,1310, 1127,1079,1072,1056,998,849,736,461,248,211 G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 57.3+/-0.75 KCAL (CIS)=58.1 KCAL CP @ 6000 K 0.59% C4H7 t-2Buten-2yl T 05/04 G B 55.09838 7.26612168E+00 1.99858497E-02 -7.12030976E-06 1.14276142E-09 -6.81206632E-14 2.31915554E+04 -1.09941637E+01 7.61389036E+00 -9.06922602E-03 8.28486476E-05 -9.61203624E-08 3.59333528E-11 2.44971584E+04 -5.90519467E+00 2.69231159E+04 C4H7 TRANS-3-BUTEN-1-YL CH2=CHCH2CH2* RADICAL 1 2 3.3944 19.4491 19.9854 2.105394 2 384.7 CM-1 3269,3234, 3167,3157,3148,3027,2956,1729,1491,1484,1469,1354,1331,1254,1125,1084,1056,1034, 940,905,804,657,471,419,323,136 . G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 . 52.8+/-0.7 KCAL (CIS)=53.3+/-0.7 KCAL CP @ 6000 K 0.54% C4H7 3butene-1yl T 05/04 G B 55.09838 8.49073768E+00 1.91056974E-02 -6.74370664E-06 1.07343267E-09 -6.36251837E-14 2.04659294E+04 -1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 C4H7 CH2*CHCHCH3 TRANS-1-METHYLALLYL RADICAL 1 2 2.2024 21.0963 22.7812 0.5116918 3 279.8 CM-1 3259,3168, 3166,3136,3110,3050,3014,1548,1536,1504,1501,1440,1358,1297,1223,1151,1038,1002, 1001,890,777,737,546,505,286,218 G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 36.7+/-0.7 KCAL (CIS)=37.4+/-0.7 KCAL CP @ 200 K 0.57% C4H7 1-me-allyl T 05/04 G B 55.09838 8.08107449E+00 1.95526544E-02 -6.93149115E-06 1.10889183E-09 -6.59584410E-14 1.22822959E+04 -1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 -8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 T-C4H7 *CH2CH=CHCH3 RADICAL 2-BUTYL-1YL THIS RADICAL DOES NOT EXIST AND IT TRANSITS TO 1-METHYLALLYL WHICH IS A RESONATIVE SPECIE,THUS MORE STABLE. MILLER JPC-A,108,(2004),2268-2277 C4H7 2-METHYL-ALLYL *CH2C(CH3)=CH2 RADICAL 2 2 8.4666 9.5538 17.4983 3.09356 3 279.8CM-1 3258,3255,3172, 3164,3129,3108,3049,1558,1526,1524,1510,1444,1390,1352,1072,1059,1037,981,855, 791,758,556,549,482,430,407 G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 37.1+/-1.5 KCAL CP @ 6000 K 0.54% C4H7 2-methylal T 05/04 G B 55.09838 8.34970451E+00 1.92508033E-02 -6.81360221E-06 1.08484853E-09 -6.42422082E-14 1.24406647E+04 -1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 C4H7 CYCLOBUTYL RADICAL 2 2 7.0475 7.7257 13.2005 3204,3131,3081,3019,3015,2999,2994,1526,1496,1489,1331,1304,1260,1230,1225, 1199,1046,1020,1010,978,916,912,795,761,751,240,90 G3B3LYP CALC MILLER JPC-A,108,(2004),2268-2277 . 59.6+/-0.7 KCAL CP @ 200 K **** 1.18% **** C4H7 cyclobutyl T 05/04 G B 55.09838 8.09128993E+00 2.02621283E-02 -7.25107191E-06 1.16753044E-09 -6.97639239E-14 2.33277928E+04 -1.99030399E+01 4.52750826E+00 -8.02608115E-03 1.13185713E-04 -1.46032732E-07 5.85457045E-11 2.59670561E+04 7.19739565E+00 2.76992393E+04 ? C4H7O 2-BUTANONE RAD CH3-CH*CO-CH3 1 2 8.3576 23.2184 30.5369 (CH3)=0.51535 (CH3)=0.50717 (CH3CH-)=3.06886 3 3 1 498. CM-1 498 CM-1 1234 CM-1 3177,3163,3155,3107,3056,3049,3019,1624,1514,1509, 1506,1497,1444,1415,1409,1228,1146,1050,1044,995,968,798,666,598,524,414,258 BRONSTEIN 2002 V(3) BRONSTEIN 2002 BURCAT G3B3 CALC -13.78 KCAL -18.163+/-1.9 KCAL HF298=-4.92 KCAL REF=THERM CP @ 6000 K 0.53% C4H7O 2-Butanone A 8/05 G B 71.09778 9.85652328E+00 1.98872938E-02 -7.08691627E-06 1.13373982E-09 -6.73665286E-14 -1.37492202E+04 -2.22301667E+01 5.97007491E+00 9.72931391E-03 5.08157852E-05 -7.16606546E-08 2.88687546E-11 -1.16733080E+04 2.85386447E+00 -9.13992430E+03 C4H7O 2-METYL,ALLYL OXY RADICAL H2C=C(CH3)CH2O* 1 2 10.5803 20.5589 28.7201 (CH3)=0.51444 (CH2O*)=2.96655 3 1 711. CM-1 1050. 3233,3257,3139, 3099,3038,2970,2841,1740,1525,1506,1476,1437,1381,1344,1289,1157,1089,1074,1032, 977,934,823,802,707,559,410,390,262 EAST RADOM, JCP 106,(1997),6655] [V(3) BURCAT G3B3 CALC 75.378 KJ 55.748 KJ HF298=12.35 KCAL REF=THERM CP @ 6000 K 0.54% C4H7O 2-Methyl-A A 8/05 G B 71.09778 1.02561681E+01 2.00758775E-02 -7.17606810E-06 1.15056131E-09 -6.84810174E-14 1.87761041E+03 -2.60316687E+01 3.43287860E+00 2.32281283E-02 2.72682151E-05 -5.29221716E-08 2.32310074E-11 4.50163234E+03 1.29269253E+01 6.70485886E+03 C4H8 1-BUTENE CH2=CH-CH2-CH3 SPECTROSCOPIC DATA NOT AVAILABLE. CHAO & HALL PRIVATE COMMUNICATION -0.544 KJ HF298=-0.031+/-0.47 REF=ATCT A CP @ 4500 K ***1.45*** % C4H8 T 6/83 G B 56.104 0.20535841E+01 0.34350507E-01 -0.15883197E-04 0.33089662E-08 -0.25361045E-12 -0.21397231E+04 0.15556360E+02 0.11811380E+01 0.30853380E-01 0.50865247E-05 -0.24654888E-07 0.11110193E-10 -0.17904004E+04 0.21075639E+02 -0.06494670E+03 CH2=C(CH3)2 ISOBUTENE SPECTROSCOPIC DATA NOT AVAILABLE CHAO & HALL PRIVATE COMMUNICATION -17.15 KJ HF298=-17.574+/-0.52 REF+ATCT A CP @ 4500 K *** 1.27*** % H8C4 T 6/83 G B 56.104 0.44609470E+01 0.29611487E-01 -0.13077129E-04 0.26571934E-08 -0.20134713E-12 -0.50066758E+04 0.10803180E+01 0.26471405E+01 0.25902957E-01 0.81985354E-05 -0.22193259E-07 0.88958580E-11 -0.40373069E+04 0.12689550E+02 -0.20626591E+04 C4H8 2-BUTENE-TRANS CH3-CH=CH-CH3 SPECTROSCOPIC DATA NOT AVAILABLE CHAO & HALL PRIVATE COMMUNICATION -10.96 KJ HF298=-11.185+/-0.5 REF=ATCT A CP @ 4500 K ***1.52 %*** C4H8TRANS T 6/83 G B 56.104 0.82797676E+00 0.35864539E-01 -0.16634498E-04 0.34732759E-08 -0.26657398E-12 -0.30521033E+04 0.21355710E+02 0.12594252E+01 0.27808424E-01 0.87013932E-05 -0.24402205E-07 0.98977710E-11 -0.29647742E+04 0.20514290E+02 -0.13181775E+04 C4H8 2-BUTENE-CIS CH3-CH=CH-CH3 SPECTROSCOPIC DATA NOT AVAILABLE CHAO & HALL PRIVATE COMMUN. -7.41 KJ HF298=-7.340+/-0.52 KJ REF=ATCT A CP @ 4500 K*** 1.5 %*** C4H8CIS T 6/83 G B 56.104 0.11097383E+01 0.35542578E-01 -0.16481703E-04 0.34412202E-08 -0.26411468E-12 -0.26507607E+04 0.19366680E+02 0.24108791E+01 0.25147773E-01 0.98473047E-05 -0.22716758E-07 0.86585895E-11 -0.27758694E+04 0.14097700E+02 -0.89121300E+03 C4H8 CYCLOBUTANE VALUES FROM DOROFEEVA, GURVICH & JORISH JPCRD 15 (1986), 437. EXTRAPOLATED USING WILHOIT'S METHOD. 28.4 KJ CP @ 1300 K 0.48 % C4H8 CY T 1/90 G B 56.10752 0.59858453E+01 0.26809962E-01 -0.10846260E-04 0.20133589E-08 -0.14020730E-12 -0.56733861E+03 -0.12313076E+02 0.38114076E+01 -0.96804077E-02 0.12791623E-03 -0.16305543E-06 0.64830904E-10 0.18710969E+04 0.85966860E+01 0.34157154E+04 C4H8CL2S S(CH2CH2CL)2 MUSTARD SYMNO=2 1 12.48279 238.3000 248.7121 3002,3001,2955,2953,2943(2),2906(2),1468,1466,1465,1461,1345, 1328,1275,1271,1252,1226,1131,1125,1023,993,984,964,790,758,754,746,709.6,692, 325,318,207.6,198.9,109.4,108.9,59.4,53.1,34.9 MELIUS DATABASE P28L BAC/MP4 CALC. 1988 -29.82 KCAL CP @ 6000 K 0.52% MUSTARD S(CH2CH2 S 03/01 G B 159.07892 1.61928145E+01 2.41315425E-02 -8.73508032E-06 1.41727945E-09 -8.51392369E-14 -2.22775039E+04 -5.17666230E+01 7.43521829E+00 1.61310615E-02 7.70227933E-05 -1.16433505E-07 4.87658485E-11 -1.84131265E+04 9.21100356E-01 -1.50059210E+04 C4H8N8O8 HMX OCTOGEN SOLID-BETA CP 290-345 YIN,ZIRU,GANGHE,CHENGYUN 17TH INTERNAT. PYROTECH. SEMINAR 1991 VOL 1, 515-521 S298 NIST 98 17.9 KCAL CP @ 293 K 0.22 % beta HMX HF 298 S D 296.15664 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98869800E+01 -1.81294708E-01 1.61616631E-03 -3.42368773E-06 2.30310099E-09 2.53647933E+03 -8.79398440E+01 9.00757832E+03 C4H8N8O8 HMX OCTOGEN 128 1 166.71154 333.65031 355.174455 (NO2)=5.96 16.7 3110,3076, 3034,2992,2979,2977,2914,2912,2076,2062,2051,1968,1892,1747,1726,1706,1464,1412, 1406,1397,1385,1382,1367,1366,1356,1338,1312,1271,1258,1224,1179,1167,1141,1127, 1109,1071,1046,1021,1005,1004,990,963,819,776,758,736,714,696,676,662,638,625, 624,608,544,494,471,434,358,348,338,312,256,218,143,130,122,108,97.1,80.3,74.6, 64.6,55.5,393. BURCAT TAE REPORT 44.9 KCAL HF298=65.7+/-7.2 KCAL REF=O. DOROFEEVA & P. TOLMACH, THERMOCHIM ACTA 240,(1994) 47-66 CP @ 6000 K 0.63% C4H8N8O8 HMX T 6/98 G F 296.15664 3.44746335E+01 4.64515729E-02 -1.79061365E-05 2.98652447E-09 -1.81854443E-13 7.27250557E+03 -1.48183270E+02 8.14013076E+00 8.33153720E-02 2.72627839E-05 -9.98161338E-08 4.69225870E-11 1.63985782E+04 -3.22778664E+00 2.25944283E+04 C4H8O 2-METHYL,ALLYL ALCOHOL 1 1 10.9165 21.2985 28.9536 (CH3)=0.49 3 1254. 3754,3235,3158,3135,3100,3037, 3023,2966,1744,1541,1528,1505,1487,1454,1436,1330,1262,1244,1111,1077,1062,993, 977,933,823,726,557,426,401,262,250,188 BURCAT G3B3 CALC -38.51 KCAL -38.514 CP @ 6000 K 0.54% C4H8O Methyl Al T 7/04 G B 72.10572 1.05847949E+01 2.25064337E-02 -7.95991069E-06 1.27168200E-09 -7.55781638E-14 -2.45297393E+04 -3.10486089E+01 3.74727997E+00 1.98199995E-02 4.63745935E-05 -7.56066224E-08 3.19921712E-11 -2.16544825E+04 9.31161697E+00 -1.93808867E+04 C4H8O 2-BUTANONE C2H5-CO-CH3 1 6268.4E-117 (C2H5)=2.621 (CH3-CH2)=0.5119 (CH3)=0.5071 1 3 3 667.8 CM-1 334.2 CM-1 919.2 CM-1 )=181.3 CM-1 2983(4),2941, 2910(2),2884,1716,1460(2),1422,1413(2),1373,1346,1263(2),1182,1108,1089,997,952, 934,768,760,590,460,413,260 CHAO ET AL JPCRD 15, (1986) 1369 56.97 KCAL STULL, SINKE & WESTRUM CP @ 1300 K 0.63% HF298=- C4H8O T 5/92 G B 72.10692 0.10155224E+02 0.22543521E-01 -0.81766338E-05 0.13266807E-08 -0.79735407E-13 -0.33635513E+05 -0.25571125E+02 0.63433693E+01 0.94237046E-02 0.55004487E-04 -0.73507239E-07 0.28504736E-10 -0.31332537E+05 0.88015186E-01 -0.28668253E+05 C4H8O TRANS-2,3-DIMETHYL-OXYRANE (TRANS-DIMETHYL-ETHYLENE-OXIDE) 2 1 6.8602 24.7368 27.544 (CH3)=0.5077 3 1254. 3134,3132,3112,3112,3102,3097,3050,3049,1543,1526,1521,1513,1499, 1441,1438,1384,1299,1205,1183,1157,1136,1049,1044,979,920,827,762,470,458,283, 247 BURCAT G3B3 CALC . -27.11 KCAL -32.90 KCAL CP @ 6000 K 0.54% C4H8O Di-Methyl T 7/04 G B 72.10572 1.03381768E+01 2.25389675E-02 -8.02838070E-06 1.28860864E-09 -7.68280865E-14 -2.17087991E+04 -3.13135418E+01 3.97206991E+00 1.28761957E-02 6.71545910E-05 -9.89399808E-08 4.09976684E-11 -1.87300487E+04 7.87415863E+00 -1.65563315E+04 C4H8O ETHYL-OXYRANE ETHYL ETHYLENE-OXIDE 1 1 6.2787 27.2375 27.7877 (C2H5)=3.65274 1254. CM-1 3181,3122,3115,3102, 3098,3078,3048,3043,1558,1539,1530,1518,1465,1440,1368,1308,1285,1201,1179,1155, 1140,1071,1042,961,931,869,819,777,454,399,243,218 BURCAT G3B3 CALC . -21.83 KCAL -27.71 KCAL CP & 6000 K 0.57% C4H8O Ethyl OXY T 7/04 G B 72.10572 9.75283779E+00 2.36899014E-02 -8.50522197E-06 1.36844358E-09 -8.16432018E-14 -1.90579489E+04 -2.69575674E+01 4.93938398E+00 5.44816194E-04 1.01222605E-04 -1.34563349E-07 5.40808612E-11 -1.60974477E+04 6.34373652E+00 -1.39466499E+04 C4H8O TETRAHYDROFURAN (OXOLAN CY) 2 CHAO ET.AL JPCRD 15,(1986), 1369 EXTRAPOLATED 1600-5000 K USING WILHOIT'S POLYNOMIALS KUDCHADKER, KUDCHADKER & WILHOIT TRC 1978 KEY CHEMICALS DATA BOOK- FURAN, DIHYDROFURAN, TETRAHYDROFURAN . -184.18 KJ CP @ 200 K 0.12% C4H8O T.H.FURAN T 3/97 G B 72.10692 6.97323971E+00 2.88949921E-02 -1.16992973E-05 2.17090268E-09 -1.51075478E-13 -2.67236416E+04 -1.44239686E+01 4.08780471E+00 -1.16647870E-02 1.44507977E-04 -1.83315676E-07 7.25734431E-11 -2.38006675E+04 1.16117821E+01 -2.21516361E+04 C4H8O2 1,4-DIOXANE 4 16.3132 17.4452 30.0912 2934,2933.5, 2931,2930.7,2855,2850,2847,2841,1485,1479,1471,1465,1419,1398,1382,1342,1302, 1293,1260,1216,1158,1150,1135,1094,1038,1003,887,871,849,829,598,475.7,418.6, 397,258.4,237 C. MELIUS DATABASE D94T . -75.15+/-1.6 KCAL CP @ 200 K 0.86% C4H8O2 DIOXANE T 03/97 G B 88.10632 1.09080022E+01 2.65730193E-02 -9.70934955E-06 1.58519471E-09 -9.56379521E-14 -4.38420203E+04 -3.79862937E+01 3.64975602E+00 3.21199783E-03 1.12973931E-04 -1.50581748E-07 6.00072918E-11 -3.97765405E+04 9.86785750E+00 -3.78167324E+04 C4H8O4 ETHANOIC (ACETIC) ACID DIMER (CH3COOH)2 1.6141 E-112 3 168.2 CM-1 3193,3032,2949,1675,1436,1436,1370,1283,1018,886, 624,448,196,110,3140,3028,2956,1715,1413,1413,1359,1295,1013,886,624,480,188, 2990,1413,1050,934,635,67,47,3000,1436,1112,912,623,115 . CHAO & ZWOLINSKI JPCRD 7,(1978),363 . -222.04 KCAL CP @ 0.55% (CH3COOH)2 g 10/00 G B 120.10392 1.58244708E+01 2.61835690E-02 -9.46100863E-06 1.53338095E-09 -9.20479892E-14 -1.19039137E+05 -5.11094706E+01 7.75423757E+00 1.38948935E-02 8.32892300E-05 -1.20015842E-07 4.90658451E-11 -1.15185585E+05 -1.22178403E+00 -1.11734228E+05 C4H8O4 1,3,5,7 TETRA-OXOCANE (OCTAHEDRON-RING) 8 DOROFEEVA THERMOCHIM ACTA 200,(1992),121-150 DATA FROM DOROFEEVA EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. -620.2 KJ CP @ 200 K 0.63% C4H8O4 Tetraoxoca T 11/99 G B 120.10512 1.23990610E+01 3.33828188E-02 -1.36133532E-05 2.53106627E-09 -1.76207962E-13 -8.13386934E+04 -4.28948598E+01 3.51394172E+00 1.62812222E-02 1.01537862E-04 -1.46551354E-07 5.97417135E-11 -7.69994933E+04 1.27220188E+01 -7.45924895E+04 C4H8S TETRAHYDROTHIOPHEN 2 DOROFEEVA & GURVICH JPCRD 25,(1995),1351 EXTRAPOLATED USING WILHOIT'S POLYNOMIALS . -34.1 KJ CP @ 200 K 0.86 % C4H8S T.H.THIOPHE T 3/97 G B 88.17352 1.05353487E+01 2.35320902E-02 -8.77376230E-06 1.56515072E-09 -1.06979035E-13 -9.48200844E+03 -3.23144630E+01 1.55153937E+00 2.25556797E-02 5.70166001E-05 -9.59127084E-08 4.15407376E-11 -5.90019315E+03 1.99054134E+01 -4.10126393E+03 C4H8S2 1,4 DITHIANE 2 51450. 2944,2936,2905(2),2955(2), 2919(2),1418,1410,1408,1404,1297,1283,1275,1206(2),1156,1152,1110,999,994,944, 904,894,821,694,669,653,628,480,374,333,253,277,169 DOROFEEVA & GURVICH JPCRD 24,(1995),1351 0.0 KJ CP @ 200 K 0.65% 1,4-C4H8S2 T 03/97 G B 120.23952 1.36035997E+01 2.38171520E-02 -8.63455848E-06 1.40243589E-09 -8.43096867E-14 -6.54885251E+03 -4.84322813E+01 1.50684634E+00 3.27456314E-02 4.42731895E-05 -8.78680150E-08 3.94466672E-11 -2.14083750E+03 1.96208497E+01 0.00000000E+00 C4H8S2 1,3 DITHIANE 1 51236. 2958,2936,2905,2900(2),2860,2838, 2818,1432,1426,1417,1387,1285,1272,1244,1210,1180,1175,1152,1090,1010,1009,921, 887,815,792,748,679,672,636,470,336,315,312,217,167 DOROFEEVA & GURVICH JPCRD 24,(1995),1351 -10.0 KJ CP @ 200 K 0.66% 1,3-C4H8S2 T 03/97 G B 120.23952 1.37583597E+01 2.38041270E-02 -8.65896154E-06 1.40951445E-09 -8.48640095E-14 -7.81751735E+03 -4.84750572E+01 1.60889846E+00 3.27014397E-02 4.42707028E-05 -8.76314400E-08 3.92785746E-11 -3.37238305E+03 1.99277613E+01 -1.20271670E+03 N-C4H9 N-BUTYL RADICAL. 2 2 3.4245 22.3499 23.6384 (CH3)=0.49 3 1254 CM-1 3257,3160,3110,3107,3075,3047,3041,3039, 3013,1539,1529,1523,1515,1489,1438,1382,1344,1311,1299,1210,1102,1076,1031,958, 875,808,741,523,396,259,248,129 RUSCIC G3B3 CALC 25.09 KCAL 19.55 KCAL HF298=19.0 KCAL REF=NIST 94; HF298=15.9 KCAL REF=TRC/84 CP @ 6000 K 0.57% C4H9 n-butyl T 7/04 G B 57.11426 8.97401527E+00 2.39704154E-02 -8.48703645E-06 1.35644127E-09 -8.06234913E-14 5.19161526E+03 -2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 S-C4H9 SEC-BUTYL RADICAL 1 2 3.1891 23.1992 24.6259 0.48 0.48 1.4 3 3 1 0.0 1253. CM-1 0.0 3164,3118,3111,3102,3047,3044,3013,2956, 2926,1536,1528,1518,1505,1502,1441,1438,1427,1331,1286,1139,1143,1086,1033,997, 987,854,777,428,413,263 BURCAT G3B3 CALC 16.78 KCAL HF298=69.0+/-4.2 KJ HF0=93.78 KJ REF=TSANG JACS 107 (1985), 2872-2880. CP @ 6000 K 0.60 % C4H9 s-butyl T 6/04 G B 57.11426 7.72287211E+00 2.43427284E-02 -8.65476475E-06 1.38712529E-09 -8.26084187E-14 4.15004489E+03 -1.43949625E+01 5.42089393E+00 -9.12146870E-04 8.84998581E-05 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 C4H9 ISO-BUTYL RADICAL CH3CH(CH3)CH2* 2 2 10.0033 10.6623 18.2551 0.49 3 1254. CM-1 3255,3157,3114,3112,3110,3109,3045,3040,2913,1541,1532,1522,1518,1489,1439, 1424,1347,1338,1217,1191,1104,991,976,953,913,818,515,399,372,357,260 + BURCAT G3B3 CALC 73.78 KJ HF298=70+/-4.2 KJ HF0=94.26 KJ REF=WING TSANG JPCRD 19 (1990), 1-68 CP @ 6000 K 0.55% C4H9 isobutyl rad T 6/04 G B 57.11426 9.61250942E+00 2.28581786E-02 -8.06391309E-06 1.28556553E-09 -7.62730799E-14 4.15218608E+03 -2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 C4H9 T-C4H9 (CH3)3C* 3 2 10.5267 10.5895 19.4800 0.47 3 3098.5(2),3093,3053, 3048.5(2),2955,2945,2944,1523.7(2),1517,1502,1500(2),1454,1428,1426,1311,1307, 1108,1019,1016,981,950.7(2),762,381,376,252 76.8 KJ 55.04 KJ HF298=52.04 KJ HF0=77.35 KJ REF=TSANG JPCRD 19,(1990), 1-68. CP @ 1300 K 0.64% C4H9 t-butyl T 6/04 G B 57.11426 6.72557390E+00 2.53649194E-02 -9.05306262E-06 1.45474620E-09 -8.67934112E-14 2.57430692E+03 -8.89920414E+00 6.45910754E+00 -1.02015930E-02 1.06310577E-04 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 C4H9N PYRROLIDINE (TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE) IAIBIC=3330.5 3330.5 1.119 2 280. CM-1 3367,2970(2),2882(4),2818(2),1480(2), 1468(2),1418,1348,1299,1284,1239,1220,1205,1171,1136,1105,1080,1053,1025,980, 925,909,872,844,792,612,570,145 DAS ET. AL JPCRD 22 (1993), 659 -3.59+/-0.80 KJ CP @ 200 K **1.47%** C4H9N PYRROLIDINE T 3/95 G B 71.12220 0.91914472E+01 0.27301993E-01 -0.98874802E-05 0.16049052E-08 -0.96462592E-13 -0.59280463E+04 -0.26546544E+02 0.55475933E+01 -0.20299796E-01 0.17343060E-03 -0.21528524E-06 0.84721240E-10 -0.23303304E+04 0.56593427E+01 -0.43177529E+03 C4H9NO2 1-NITRO-BUTANE 1 1 17.914472 52.800976 57.4685911 (C2H5)=2.104 (C3H7)=2.22 2 3 2 3 0.08 KCAL/MOLE 9.0 KCAL 3.5 KCAL/MOLE 13.64 KCAL (3157,3092,3083,3062,3060,3056),2970,2889,2760,2276,1568,1440,(1425,1408, 1405,1400,1394),1379,(1374,1346,1278,1241),1211,(1191,1160),1123,(1088,1054, 1033),900,860,752,712,611,(535,446,368,243). STEIN, NIST 94 -34.4 KCAL CP @ 6000 K 0.70% NITRO-BUTANE T 05/98 G B 103.12100 1.27918861E+01 2.96302599E-02 -1.10618131E-05 1.81914243E-09 -1.10094356E-13 -2.40186756E+04 -4.05022397E+01 4.50296897E+00 1.41859282E-02 9.14552906E-05 -1.29431188E-07 5.23563809E-11 -1.98606730E+04 1.15748426E+01 -1.73106533E+04 C4H9O N-BUTOXY RADICAL 1 2 6.3735 35.0962 37.9720 (CH3)=0.50841 (C2H5)=4.79876 (-CH2O)=3.19759 3 2 2 2400 CM-1 2400 CM-1 2400 CM-1 3113,3109,3082,3064,3043, 3032,3026,2041,2888,1541,1531,1525,1510,1444,1427,1389,1377,1343,1331,1275,1215, 1134,1097,1054,1032,962,883,856,761,533,477,343,251 BURCAT G3B3 -29.0 KCAL -56.35 KCAL HF298=-13.9 KCAL NIST 94 CP @ 1300 K 0.67% C4H9O n-butoxy r A 08/04 G B 73.11366 1.21336180E+01 2.43954328E-02 -9.04409323E-06 1.48350965E-09 -8.96467065E-14 -1.29883091E+04 -3.89685328E+01 5.61984431E+00 2.12772932E-03 1.02679749E-04 -1.34097807E-07 5.25493048E-11 -9.21442557E+03 4.46683857E+00 -6.77732206E+03 C4H9O I-BUTOXY RADICAL 2 METHYL PROPOXY RADICAL (CH3)2CHCH2O* 9 2 11.0039 23.0220 30.9306 (CH3)=0.51033 3 2400 3133,3115,3105,3099,3042,3036,3028,2938,2874,1541,1533,1523,1520,1448,1430, 1395,1388,1358,1327,1236,1204,1144,1083,1030,978,945,933,825,608,496,412,342, 263,242 BURCAT G3B3 CALC . -36.703 KJ -15.552 KCAL CP @ 1300 K 0.65% C4H9O i-butoxy r A 08/04 G B 73.11366 1.16309708E+01 2.47981574E-02 -9.01550536E-06 1.46714720E-09 -8.83214518E-14 -1.37854612E+04 -3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 -9.83346774E-08 3.95261902E-11 -1.00832243E+04 9.78963305E+00 -7.82602559E+03 C4H9O S-BUTOXY-2 RADICAL CH3CH(O*)CH2CH3 1 2 9.7561 24.5156 31.2736 (CH3)=0.51107 (CH3)=0.509545 (C2H5)=3.87374 3 3 2 2400. CM-1 2400. CM-1 2400. CM-1 3141, 3139,3125,3113,3076,3056,3049,3038,2849,1539,1527,1525,1518,1511,1437,1423,1360, 1318,1254,1202,1179,1079,1074,1042,1003,948,939,801,777,469,437,366,247 BURCAT G3B3 CALC -10.31 KCAL -16.693 KCAL HF298=-17.5 KCAL REF=NIST 94 CP @ 1300 K 0.65% C4H9O s-butoxy r A 09/04 G B 73.11366 1.23515300E+01 2.40070435E-02 -8.82800485E-06 1.44359362E-09 -8.71114711E-14 -1.46466302E+04 -4.13524913E+01 4.43662987E+00 1.00289940E-02 8.56583118E-05 -1.18678067E-07 4.74411822E-11 -1.07133878E+04 8.21507294E+00 -8.40019580E+03 C4H9O T-BUTOXY RADICAL (CH3)3CO* 3 2 17.0722 17.1074 18.9493 (CH3)=0.51216 3 2400 3154,3142,3134.5(2), 3126,3199,3063,3055,3049,1545,1523,1519,1515,1508,1493,1440,1407,1400,1265,1192, 1179,1026,1011,969,936,906,888,736,429,409,405,328,322 BURCAT G3B3 CALC -14.435 KCAL -20.775 KCAL HF298=-22.0 KCAL REF=NIST 94 CP @ 1300 K 0.59% C4H9O T butoxy r T 08/04 G B 73.11366 1.27371509E+01 2.33707342E-02 -8.50516678E-06 1.38519973E-09 -8.34398061E-14 -1.66940150E+04 -4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 -7.22054739E-08 3.02642276E-11 -1.27079262E+04 1.21532856E+01 -1.04543262E+04 C4H9O2 TERT-BUTYL-PEROXY RADICAL 3 2 18.7345711 29.2614186 29.5062781 (CH3)=0.5169832 (O-O)=2.8516 3 3 1329.1 314.8 CM-1 3178(2),3176,3086,3084,3083(2),3082,3080,1442, 1417(2),1412,1406,1403,1402,1398(3),1321,1293,1220,1010(2),976,958(2),912,815, 607,466,435,378,333,278 PM3 + WANG THERGAS ROUGH ESTIMATE. . -74.3 KJ -102.97+/-15. KJ CP @ 200 K & 6000 K 0.51% C4H9O2 PeroxyTe T 9/03 G B 89.11306 1.38099210E+01 2.37496067E-02 -8.42862219E-06 1.34570534E-09 -7.98783159E-14 -1.87367759E+04 -4.65324829E+01 4.55297174E+00 2.41748992E-02 5.52718373E-05 -9.49679000E-08 4.13649243E-11 -1.51365186E+04 6.88006921E+00 -1.23843738E+04 N-C4H10 N-BUTANE ***THIS IS AN EQUILIBRIUM MIXTURE OF 1/3 TRANS AND 2/3 GAUCHE THROUGH STATWT. 2 2 1 760 0 STATWT=2 3.6865 6.589 24.704 20.299 23.093 17.05 0.52483 0.40633 3 3 1 401. -40.97 1154. CM-1 1154. CM-1 1152.7 CM-1 2965,2872, 2853,1460,1442,1382,1361,1151,1059,842,432,2968,2930,1461,1257,948,731,2965, 2912,1460,1300,1180,803,2968,2780,2853,1461(2),1379,1290,1009,964,271 2968(4),2920(2),2870(2),2860(2),1460(4),1450(2),1380(2),1370,1350, 1281,1233,1168,1133,1077,980(2),955,827,788,747,469,320 CHEN, WILHOIT & ZWOLINSKI JPCRD 4,(1975),859 TRC 10/85 -98.463 KJ -125.79 KJ HF298=-125.865+/-0.38 KJ REF=ATCT A CP @ C4H10 n-butane g 12/00 G B 58.12220 9.44547835E+00 2.57856620E-02 -9.23613194E-06 1.48631762E-09 -8.87891206E-14 -2.01383773E+04 -2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 -1.25486208E-07 4.97846257E-11 -1.75989467E+04 -1.08058878E+00 -1.51289733E+04 I-C4H10 ISOBUTANE (2-METHYLPROPANE) 81 1 18.648 10.777 10.777 3851. CAL 2962(5),2904,2880, 1477,1394,1177,797,433,2958,1450,981(3),2894(2),1477(2),1475(2),1371(2),1330(2), 1166(2),966(2),367(2),( CHEN, WILHOIT & ZWOLINSKI THERMOCHIM ACTA 10 (1974),359 -134.648+/-0.63 KJ HF298=-134.355+/-0.4 KJ REF=ATCT A CP @ 200 K 0.64 % C4H10 isobutane g 8/00 G B 58.12220 9.76991697E+00 2.54997141E-02 -9.14142587E-06 1.47328201E-09 -8.80799697E-14 -2.14052667E+04 -3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 -1.14647616E-07 4.64569994E-11 -1.84593929E+04 4.92740653E+00 -1.62354727E+04 C4H10FO2P SARIN CH(CH3)2OP(O)FCH3 1 30.7204 67.1005 73.1898 2962,2959,2958,2947,2941,2927,2921,2885,2878,2872,1475,1467,1460,1456,1435, 1431,1411,1399,1372,1355,1352,1287,1167,1143,1123,1024,922,917,908,904,842,827, 751,636,511,457,413,382,353,309,276,255,244,223,192,146.8,82,40.1 C.MELIUS DATABASE BACMP4 -230.2+/-9.57 KCAL CP @ 1300 K 0.56% C4H10FO2P SARIN T 9/96 G D 140.09437 0.18578606E+02 0.30137329E-01 -0.10920099E-04 0.17729267E-08 -0.10654834E-12 -0.12429242E+06 -0.68579536E+02 0.52448929E+01 0.45868801E-01 0.21805453E-04 -0.61857475E-07 0.28400543E-10 -0.11952678E+06 0.55156043E+01 -0.11584048E+06 C4H10N2 1,4-PIPERAZINE 4 1 17.7816 18.6214 33.2233 3498,3454,3097(2),3072(2),3051,3047,2910.2900,1529,1523,1510(2),1499,1496, 1443,1416,1378,1365,1361,1315,1246,1206,1180,1166,1137,1082,1046.5(2),932,890, 880,850,826,773,579,476,447,412,263,261 BURCAT G3B3 CALC 70.650 KJ 32.058 KJ HF298=225+/-3.6 KJ ZHANG ET AL ACTA CHIMICA SIN. 39, (1981),485. CP @ 200 K 0.94% C4H10N2 1,4-PIPE A 03/05 G B 86.13568 1.04879953E+01 3.14741038E-02 -1.12833865E-05 1.81933575E-09 -1.08829314E-13 -2.32285856E+03 -3.70632811E+01 3.22862722E+00 3.00564238E-03 1.30125796E-04 -1.73154524E-07 6.91836772E-11 1.91930968E+03 1.18480207E+01 3.85564609E+03 C4H10O-N 1-BUTANOL 3 1 8444.0E-117 0.485 2.038 1.835 0.127 1 1 1 1 1140 CM-1 1140 CM-1 1140 CM-1 258.8 CM-1 3300,2290(9),1470, 1450(4),1294(7),1250,1070,1050,955(4),890(3),446,392,350 CHAO ET. AL, JCPRD 15, (1986), 1369 -274.68 KJ CP @ 1300 K 0.77% C4H10O-N T 07/96 G B 74.12280 0.13084060E+02 0.26489386E-01 -0.10030766E-04 0.16703993E-08 -0.10204842E-12 -0.39853115E+05 -0.42581058E+02 0.59455772E+01 0.23216158E-02 0.10865741E-03 -0.14026051E-06 0.54446937E-10 -0.35620542E+05 0.52265747E+01 -0.33036174E+05 C4H10O-S 2-BUTANOL (D,L) SYMNO=3 1 7910.E-117 0.5043 0.5043 3.027 0.127 1 1 1 1 1084.2 CM-1 1399.3 CM-1 752.3 CM-1 279.7 CM-1 3682,2980(6), 2943(2),2891,1450(4),1394,1380(2),1350,1314,1290,1250,1145,1110,1080,1034,992, 970,912,820,780,500,435,382,274 CHAO ET. AL, JCPRD 15, (1986), 1369 -292.63 KJ CP @ 6000 K 0.57% C4H10O-S T 07/96 G B 74.12280 0.11644218E+02 0.25565041E-01 -0.91441752E-05 0.14708132E-08 -0.87878387E-13 -0.40944516E+05 -0.32554307E+02 0.52699764E+01 0.14103965E-01 0.70685163E-04 -0.10285799E-06 0.42246905E-10 -0.37834271E+05 0.72163727E+01 -0.35194974E+05 C4H10O-T 2METHYL-2PROPANOL 54 5961.7E-117 0.5145 0.1291 1 1 1329.1 CM-1 314.8 CM-1 3643,2980(6), 2910(2),2880,1472(5),1450,1395,1374(2),1330,1230,1215,1140,1106(2),1013(3),919, 748,462(2),424,356,344 CHAO ET. AL, JCPRD 15, (1986), 1369 -312.63 KJ CP @ 6000 K 0.547% C4H10O-T T 07/96 G B 74.12280 0.12195905E+02 0.25213437E-01 -0.89531088E-05 0.14332117E-08 -0.85400239E-13 -0.43495400E+05 -0.39715527E+02 0.41048907E+01 0.23022720E-01 0.53016433E-04 -0.87928571E-07 0.37588572E-10 -0.40159890E+05 0.77499347E+01 -0.37600349E+05 C4H10O2 TERT-BUTYL HYDROPEROXY (CH3)3COOH 3 1 18.7883288 31.1526946 31.4487605 (CH3)=0.5172455 (OH)=0.147536 3 1 1329.1 314.8 CM-1 3988,3987,3183,3182,3097,3090(2), 3086(2),3085,1514,1454,1432,1413(2),1411,1404,1402,1394(2),1318,1282,1277,1014, 1010,974,956(2),941,877,812,536,491,443,376,374,347,274 PM3 + WANG THERGAS -215.13 KJ -247.78+/-10 KJ HF298=-246.5+/-5 KJ REF=KOZLOV & RABINOVICH TR KHIM KHIM TEKHNOL. (1964) 189-193 CP @ 6000 K 0.47% C4H10O2 T 9/03 G B 90.12100 1.46292637E+01 2.51457268E-02 -8.80947061E-06 1.39841089E-09 -8.27380629E-14 -3.64714576E+04 -5.20089703E+01 3.08440835E+00 3.82884213E-02 2.86328998E-05 -7.10015659E-08 3.32770291E-11 -3.25506989E+04 1.16695693E+01 -2.98009143E+04 C4H12SN TETRAMETHYLSTANUM SN(CH3)4 (EXTERNAL)=12 1 0.50857 0.50857 35.1336 3 3 154. 147. CM-1 2928(3),2926(5),2859,2857(3),1444.5(3),1435(5),1257,1246, 768(3),766(2),656.5(3),486(3),465,136(3),126(2) ALLENDORF & MELIUS JPC A 109(2005),4939 +11.00 KJ -20.502+/-4.2 KJ CP @ 6000 K 0.55% Sn(CH3)4 A 6/05 G B 178.84808 1.38790401E+01 2.92000977E-02 -1.04178179E-05 1.67323152E-09 -9.97829904E-14 -8.81907052E+03 -4.02553679E+01 6.19363827E+00 3.87714034E-02 5.88990229E-06 -3.20231048E-08 1.54029293E-11 -6.03168664E+03 2.46477535E+00 -2.46576166E+03 C4H12SN DIETHYLDIHYDROXYSTANUM (C2H5)2SNH2 (EXTERNAL)=2 1 18.0524 56.3213 68.6493 (C2H5)=3.2144 (C2H5)=3.02226 (CH3)=0.4968 (CH3)=0.5069 1 1 3 3 430.2 CM-1 447.7 CM-1 1025 CM-1 14002.5 CM-1 2915.5(2),2898(2),2892.5(2), 2863.5(2),2849.5(2),1760,1752,1475(2)1470(2),1439(2),1396.5(2),1236,1233, 1221(2),1002,996,938,933,931(2),704,677,672,580,513,463,449,347,244,211,207.5 ALLENDORF & MELIUS JPC A 109(2005),4939 90.910 KJ 56.484+/-7.6 KJ CP @ 1300 K 0.57% H2Sn(C2H5)2 A 6/05 G B 178.84808 1.53342568E+01 2.85972363E-02 -1.03797982E-05 1.67880820E-09 -1.00479429E-13 -3.20700314E+02 -4.91843361E+01 5.22643062E+00 3.83917158E-02 2.00663186E-05 -5.18248688E-08 2.32704274E-11 3.44291836E+03 7.61234779E+00 6.79342499E+03 C4N2 CARBON SUBNITRID (2-BUTYNEDINITRILE) 2 1 0.044891 CM-1 2333,2267,2241,1154,640,504(2),471(2),263(2),107(2) KHANNA ET AL SPECTRO- CHIM ACTA 43A,(1987),421 & BROWN ET AL JPC 93(1989),5679 TRC 12/93 529.2+/-0.8 KJ CP @ 1300 K 0.43% C4N2 g 6/01 G B 76.05628 1.04153519E+01 5.71823954E-03 -2.12579288E-06 3.50943265E-10 -2.13327917E-14 6.00000379E+04 -2.67166250E+01 2.17476309E+00 4.76126863E-02 -8.98016589E-05 8.41509508E-08 -2.97993323E-11 6.15242900E+04 1.16619961E+01 6.36477676E+04 C5 2 1 32.7 1600,400,1950,1540,520(2),330(2),130(2) .+ GURVICH 1991. 1040 1050.92 KJ CP @ 1200 K 0.45% C5 g 8/00 G B 60.05350 9.57455603E+00 3.86017176E-03 -1.47557854E-06 2.48048107E-10 -1.52659550E-14 1.23054088E+05 -2.37138042E+01 3.35869799E+00 3.24352369E-02 -5.93062255E-05 5.60118909E-08 -2.03076689E-11 1.24376816E+05 6.04923346E+00 1.26396415E+05 C5F12 PERFLUOROPENTANE (FC-4-1-12) 18 -607.86 KCAL CP @ 1400 K 0.18% C5F12 FC 41-12 T 12/94 G E 288.03584 0.36667427E+02 0.11143649E-01 -0.46707310E-05 0.86434283E-09 -0.58866364E-13 -0.31952055E+06 -0.15059131E+03 0.41651260E+00 0.12785646E+00 -0.14464730E-03 0.74809522E-07 -0.14534599E-10 -0.31055833E+06 0.32067147E+02 -0.30588830E+06 C5H RAD 1 0. STATWT=4 4000. STATWT=2 35.5335 712.(2),557.(2),637.(2),843.,3329., 2290.,586.(2),2200.,1570. DUFF & BAUER . . 185.4 KCAL CP @ 400 K 0.88 % C5H T 12/81 G C 61.0629 0.86957493E+01 0.60543008E-02 -0.20160105E-05 0.28928926E-09 -0.14700995E-13 0.90310687E+05 -0.21029110E+02 0.16348248E+01 0.25095381E-01 -0.12066364E-04 -0.10465111E-07 0.88099883E-11 0.92124875E+05 0.15135100E+02 0.93598280E+05 C5H2 RAD 2 0 STATWT=3 1576.4 STATWT=2 2624. STATWT=1 37.7286 627(2),350(2),1900,630(2), 3329(2),1800,550(2),1570,450(2),843 DUFF & BAUER .. KCAL 165 CP @ 400 K 0.62 % C5H2 T 12/81 G C 62.0709 0.11329175E+02 0.74240565E-02 -0.26281887E-05 0.40825410E-09 -0.23013326E-13 0.78787062E+05 -0.36184340E+02 0.30623217E+01 0.27099982E-01 -0.10091697E-04 -0.12727451E-07 0.91672191E-11 0.81149687E+05 0.70842413E+01 0.83156537E+05 C5H2CL2O 3.4-DICHLORO-2,4-CYLOPENTADIENE-1-ONE 2 42.3909 71.0170 113.407915 3286,3285,1814,1652,1620,1278,1218,1136,1103,929,886,863,766, 713,695,629,529,479,422,378,292,176,148,143 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 -5.59 KJ -12.17 KJ CP @ 1300 K 0.44% C5H2Cl2O 3,4-Cyc T 06/03 G B 148.97418 1.57844051E+01 1.13161217E-02 -4.17819275E-06 6.87366689E-10 -4.17039260E-14 -7.74449233E+03 -5.36347657E+01 1.25636860E+00 5.24381406E-02 -4.28285490E-05 1.08399553E-08 1.86208134E-12 -3.81291739E+03 2.10643718E+01 -1.46370622E+03 C5H2CL3 TRI-CHLORO-1,3,4-CYCLOPENTADIENYL RADICAL 2 2 41.11508 112.3192 153.4698 3289,3288,1505,1496,1365,1269, 1239,1103,1051,912,821,799,737,620,601,594,472,381,375,325,200,169,161,125 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 . 158.05 KJ 152.68 KJ CP @ 1300 K 0.40% C5H2Cl3 1,3,4 tr T 6/03 G B 168.42748 1.68990170E+01 1.02613023E-02 -3.78469676E-06 6.22286260E-10 -3.77437852E-14 1.18158638E+04 -5.72327613E+01 1.95135592E+00 5.38396460E-02 -4.68814466E-05 1.40727391E-08 9.77870650E-13 1.57742002E+04 1.92546669E+01 1.83630785E+04 C5H3 1,3PENTADIYNE-5-YL RAD 2 2 .2813 39.0398 39.3211 3012,3102,1410,1090,935,3005,615,629,870,1950,2100,1200,480,220,530,350,200, 300 DUFF & BAUER . ESTIMATED BY USING BOZZELLI & RITTER'S PROGRAM FROM 1,3 PENTADIYINE 602.58 KJ CP @ 1300 K 0.47 % C5H3 T 2/92 G C 63.07882 0.10296658E+02 0.10470124E-01 -0.37746103E-05 0.61077326E-09 -0.36621089E-13 0.68439389E+05 -0.27338507E+02 0.15946538E+01 0.43378369E-01 -0.56253789E-04 0.41304029E-07 -0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05 C5H3 1,4-PENTADIYNE-3-YL RADICAL (HCCCH*CCH) 2 2 2.8885 30.7707 33.659 138,330(2),347,483,484,560,612,644,645,886,1058,1324, 1718,1817,2993,3242,3245 SANDIA BAC/MP4 DATABASE BY C. MELIUS, PRIVATE COMMU 134.945+/-10.3 KCAL CP @ 1300 K 0.39% C5H3 1,4DIYNE3YL T 3/94 G B 63.07882 0.11453917E+02 0.92730586E-02 -0.33071124E-05 0.53138989E-09 -0.31710350E-13 0.63604544E+05 -0.32238569E+02 -0.32458342E-01 0.59449660E-01 -0.93606717E-04 0.76931684E-07 -0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 C5H3 CYCLOPENTATRIENE-YL (RADICAL OF 1,2,4-CYCLOPENTATRIENE NONSYM) 1 2 7.56527 9.649169 17.21444 464,481,685,687,768,770,864, 965,1001,1136,1161,1241,1345,1366,3047,3063,3084 SANDIA BAC/MP4 DATABASE OF C. MELIUS PRIVATE COMMUNICATION 166.771+/-17.8 KCAL CP @ 200 K 0.81% C5H3 CY T 3/94 G B 63.07882 0.10397501E+02 0.10548283E-01 -0.38462526E-05 0.62738447E-09 -0.37836482E-13 0.79435481E+05 -0.30539213E+02 -0.30279743E+00 0.31376032E-01 0.30789383E-05 -0.35937535E-07 0.19474441E-10 0.82652282E+05 0.26395722E+02 0.83921947E+05 C5H3CL3O 1-HYDROXY-1,3,4-TRICHLORO-CYCLOPENTADIENE 1 56.3622 129.8008 158.7470 0.1424 1 1116.8 CM-1 3702,3281, 3280,1666,1633,1322,1300,1210,1204,1164,1066,939,899,865,803,789,639,625,521, 501,435,430,351,332,295,245,171,136,91 JANOSCHEK FABIAN J MOL STRUCT 661/2 (2003),635 -93.65 KJ -104.72 KJ CP @ 1300 K 0.36% C5H3Cl3O 1-hydroxy T 06/03 G B 185.43482 1.97505887E+01 1.23107559E-02 -4.45238080E-06 7.22906086E-10 -4.34762350E-14 -2.01911038E+04 -7.16503477E+01 4.45787154E-01 7.64329241E-02 -8.51510547E-05 4.54054089E-08 -8.84467176E-12 -1.54582149E+04 2.52357971E+01 -1.25948492E+04 C5H3N CYANO VINYL ACETYLENE HCC-CH=CH-CN 1 1 1.7817 57.4233 59.2050 3492,3209,3181,2341,2222,1669, 1335,1304,1052,1034,981,860,641,623,558,543,521,384,256,134,126 BURCAT G3B3 CALC 426.538 KJ 422.6 KJ HF298=416.3 KJ REF=MACKIE & COLKET 22 COMB. SYMP. 1990 CP @ 6000 0.44% C5H3N CyanoVinyl A 01/05 G B 77.08406 1.12214716E+01 1.21359183E-02 -4.33358316E-06 6.96955569E-10 -4.16178238E-14 4.63247595E+04 -3.05570137E+01 1.68494050E+00 4.34233565E-02 -4.45293097E-05 2.43654701E-08 -5.26531282E-12 4.87437574E+04 1.75458535E+01 5.08284058E+04 C5H4 1,3 PENTADIYNE HCC-CC-CH3 3 1 0.5256 41.3285 3497,3102(2),3038,2363,2183,1501(2),1440,1192,1063(2), 690(2),686,575(2),346(2),158(2) BURCAT G3B3 CALC 416.82 KJ 411.835 KJ HF298=95.5 KCAL REF=NIST 91 CP @ 6000 K 0.48% C5H4 1,3 DiYne A 1/05 G B 64.08526 9.31656215E+00 1.37165199E-02 -4.87209640E-06 7.80513961E-10 -4.64725769E-14 4.56259628E+04 -2.31942358E+01 2.12483066E+00 3.62486885E-02 -3.30843646E-05 1.74658596E-08 -3.85998715E-12 4.75470659E+04 1.34500476E+01 4.95321196E+04 C5H4 1,4 PENTADIYNE 2 4.3656 29.7157 33.5673 138,313,330, 341,558,605,606,629,632,908,953,1004,1254,1359,1486,2248,2256,3020,3046,3495(2) BURCAT G3B3 CALC. 109.22 KCAL 108.022 KCAL HF298=111.083+/-4.34 KCAL. REF=SANDIA BAC/MP4 DATABASE OF. MELIUS, PRIVATE COMMUNICATION. CP @ 6000 K 0.43% C5H4 1,4 DIYNE A 1/05 G B 64.08526 1.01601157E+01 1.27915774E-02 -4.50070751E-06 7.16461181E-10 -4.24716335E-14 5.02537981E+04 -2.60574377E+01 5.79688527E-01 4.87731655E-02 -5.94800335E-05 4.04270841E-08 -1.11749295E-11 5.24687091E+04 2.11761240E+01 5.43584707E+04 C5H4 PENTATETRAENE CH2=C=C=C=CH2 4 1 0.5758 40.3081 40.3088 3213(2),3142(2),2245,1970,1538,1463,1344,1025(2),850(2),761,699, 601(2),360(2),162(2) BURCAT G3B3 CALC 449.702 KJ 444.466 KJ HF298=115.1 KCAL REF=NIST 91 CP @ 6000 K 0.48% C5H4 TETRAENE A 1/05 G B 64.08526 9.72209830E+00 1.34135944E-02 -4.77702792E-06 7.66673595E-10 -4.57075766E-14 4.93744234E+04 -2.60458810E+01 1.80277794E+00 3.60967201E-02 -2.72177915E-05 7.91927363E-09 4.78650599E-13 5.15394138E+04 1.46808125E+01 5.34567064E+04 C5H4 1,2-PENTADIENE-4-YNE CH2=C=CHCCH 1 1 3.1964 32.3450 34.9654 140,305,355,360,587,628,690,727,877,905,910,995,1097,1320,1440, 1978,2154,2971,2991,3042,3273 BAC/MP4 DATABASE BY C. MELIUS PRIVATE COMMUNICATION. BURCAT G3B3 CALC 103.574 KCAL HF298=106.107+/-5.88 KCAL REF=C. MELIUS DATABASE CP @ 6000 K .48% C5H4 1,2diene-4yne A 2/05 G B 64.08526 1.02698973E+01 1.30734761E-02 -4.68904953E-06 7.56153447E-10 -4.52307822E-14 4.78277442E+04 -2.75295590E+01 8.65430272E-01 4.15170326E-02 -3.54484283E-05 1.30559494E-08 -6.24737386E-13 5.03045116E+04 2.04152757E+01 5.21201629E+04 C5H4 1,2,4-CYCLOPENTATRIENE NOSYM 1 7.8241 10.128436 17.642 344,378,613,627,803,808,878,934,935,958,1070,1091,1098,1276,1339,1443,1548, 3022,3034,3070,3073 SANDIA BAC/MP4 DATABASE OF C. MELIUS, PRIVATE COMMUN. 131.808+/-5.6 KCAL HF298=131.129 KCAL BURCAT G3B3 CALC 2005 CP @ 200 K 0.9% C5H4 CY T 3/94 G B 64.08676 0.10106809E+02 0.13457466E-01 -0.48862383E-05 0.79465424E-09 -0.47821691E-13 0.61714735E+05 -0.30155332E+02 0.98338482E+00 0.21429446E-01 0.33390071E-04 -0.66941379E-07 0.30563346E-10 0.64905174E+05 0.20682801E+02 0.66327982E+05 C5H4N 1,3-PENTADIENE-4-CYANO-1-YL RADICAL *CH=CH-CH=CH-CN 1 2 3.0692 56.2707 59.3398 1 1049. CM-1 3263,3198,3186,3126,2337,1671, 1636,1338,1328,1254,1144,1035,1005,919,864,843,683,567,505,437,315,201,146 LANGOWSKI ET AL THEOCHEM 258,(1992),341] BURCAT G3B3 CALC QCISD/SCF 120.106 KCAL HF298=114+/-3 KCAL REF=MACKIE & COLKET, 22 COMB. SYMP 1990 CP @ 6000 K 0.45% C5H4N linear A 4/05 G B 78.09200 1.17573715E+01 1.38995464E-02 -4.96374665E-06 7.95190495E-10 -4.73266222E-14 5.56216989E+04 -3.16348822E+01 2.68686526E+00 3.53836353E-02 -1.44995476E-05 -1.03289761E-08 8.19905828E-12 5.82605257E+04 1.59522259E+01 6.04896625E+04 C5H4N META PYRIDYL RADICAL 1 2 12.7172 14.5379 27.2550 3206,3198,3190,3175,1629,1560,1484,1453,1343,1286,1213,1119,1074,1050,988, 983,945,921,785,688,662,578,424,391 BURCAT G3B3 CALC QCISD/SCF 99.94 KCAL 96.855 KCAL HF298=91.6 KCAL (FOR ORTHO AND PARA RAD. ADD -1.5 KCAL) MACKIE & COLKET, 22 COMB. SYMP 1990; HF298=93.4 KCAL (M,P) REF=KIEFER ZHANG ET AL JPC A 101,(1997),7061; HF298=93 KCAL REF=NIST 94 CP @ 200 K 0.94% C5H4N m-Pyridyl A 2/05 G B 78.09200 1.03712938E+01 1.59574619E-02 -5.80322295E-06 9.44993706E-10 -5.69257795E-14 4.37175356E+04 -3.13526019E+01 1.38066475E+00 1.47207328E-02 6.04123921E-05 -9.62107504E-08 4.11105614E-11 4.73100961E+04 2.09747610E+01 4.87390502E+04 C5H4O CYCLOPENTADIENE-1-ONE 2 0.088 209,448, (458),640,(632),714,729,(822),839,943,945,949,(1068,1136,1332,1678,1724,1727, 1789,1870),3161,3171,3204,3206 (IN PARENTHESIS EXPERIM. M. JACOX JPCRD 19,(1990),1532) + WANG & BREZINSKY JPC-A 102,(1998),1530. 13.2 KCAL CP @ 400 K 0.55% C5H4O CY CPD-ONE T 8/99 G B 80.08616 1.00806824E+01 1.61143465E-02 -5.83314509E-06 9.46759320E-10 -5.68972206E-14 1.94364771E+03 -2.94521623E+01 2.64576497E-01 3.34873827E-02 1.67738470E-06 -2.96207455E-08 1.54431476E-11 5.11159287E+03 2.35409513E+01 6.64245999E+03 C5H4O2 KETENE 2 PROPYLENE 4-ALDEHYDE O=CHCH=CHCH=C=O 1 1 3.5671 97.1357 100.7247 2.6874 1 0. 3202,3196, 3160,2881,2225,1785,1680,1460,1408,1341,1257,1183,1159,1090,1034,993,853,678, 656,535,516,408,313,249,191,104 BURCAT G3B3 CALC. -25.295 KCAL HF298=-31.02 KCAL. REF=ZHONG & BOZZELLI JPC-A 102 (1998), 3537 CP @ 1300 K 0.54% C5H4O2 Ketene A 4/05 G B 96.08406 1.23494140E+01 1.64232866E-02 -5.96752256E-06 9.70925018E-10 -5.84449615E-14 -1.81142267E+04 -3.38091251E+01 3.71974617E+00 2.85214829E-02 8.94530795E-06 -3.30625737E-08 1.55936947E-11 -1.51266538E+04 1.36793612E+01 -1.27288656E+04 C5H5 1-PENTYNE-3-ENE-5-YL RADICAL HCC-CH=CH-CH2* 1 2 2.0303 35.1257 37.1560 (CH2*)=9.31775 2 1049. CM-1 3490,3261,3176,3170,3160,2106,1563,1484,1348,1301,1214,1109,1011,933,847,772, 615,587,555,470,443,398,173 BURCAT G3B3 CALC. 393.17 KJ 384.93 KJ HF298=97.1+/-2.0 KCAL REF=NIST-94 CP @ 6000 K 0.44% C5H5 1Yne3Ene5Yl A 1/05 G B 65.09320 1.12334577E+01 1.37755916E-02 -4.88589306E-06 7.81744763E-10 -4.65008043E-14 4.16520916E+04 -3.05396799E+01 1.04253561E+00 4.42423548E-02 -3.60781742E-05 1.09482099E-08 7.03473990E-13 4.43154478E+04 2.14097777E+01 4.62959333E+04 C5H5 CYCLOPENTADIENYL RADICAL 2 2 9.06849 9.9295 18.998 484,496.6,652.7,702.3,709.7,766.7,814.5,833.6,893.5,902.6,917.3, 954.9,982,1080,1201,1275.3,1337,1364,1404,3024.4,3029.4,3039,3048,3061 AB-INITIO CALC KARNI,O & BURCAT JPCRD 20 (1991), 665 266.1 KJ CP @ 6000 K 0.52% C5H5 CY T 12/89 G B 65.09470 0.10844072E+02 0.15392831E-01 -0.55630422E-05 0.90189440E-09 -0.54156619E-13 0.26950886E+05 -0.35254983E+02 -0.95902849E+00 0.31396777E-01 0.26724050E-04 -0.68942183E-07 0.33301983E-10 0.30779441E+05 0.29072780E+02 0.32004580E+05 C5H5N 1-CYANO-1,3-BUTADIENE CN-CH=CH-CH=CH2 1 1 3.1563 58.5404 61.6968 1 1049. CM-1 LANGOWSKI ET AL THEOCHEM 258,(1992),341.] [3150,3097,3075,3012,2921, 2223,1627,1568,1430,1366,1302,1238,1143,1063,1009,993,940,887,780,674,]573,496, 460,318,208,144 [WEBBOOK IR]+ BURCAT G3B3 CALC 250.607 KJ 238.944 KJ HF298=239.3 KJ REF=NIST 94 CP @ 6000 K 0.51% C5H5N 1-Cyano A 2/05 G B 79.09994 1.18240384E+01 1.67108077E-02 -6.02084839E-06 9.70590626E-10 -5.80113765E-14 2.35732846E+04 -3.37413725E+01 2.78936308E+00 3.21194174E-02 3.46293916E-06 -3.07848335E-08 1.58396908E-11 2.65017082E+04 1.51281661E+01 2.87382006E+04 C5H5N PYRIDINE (AZINE) 2 5696.6 3094.2,3086.9,3072.8,3042.4, 3030.1,1583.9,1580.5,1483.4,1441.9,1362.3,1227,1218,1143.3,1079,1071.9,1031.7, 1007,991.4,980,936.6,880,744,700.3,652,601.4,403.3,373 DAS ET AL. 1993 140.37+/-0.54 KJ CP @ 200 K **1.2%** C5H5N PYRIDINE T 3/95 G B 79.10144 0.10737274E+02 0.18411346E-01 -0.67089960E-05 0.10937092E-08 -0.65928113E-13 0.11511982E+05 -0.35580435E+02 0.12333682E+01 0.14084676E-01 0.73775044E-04 -0.11405870E-06 0.48433017E-10 0.15439523E+05 0.20414274E+02 0.16882534E+05 2,4-C5H4OH 1-HYDROXY-2,4-CYCLOPENTADIENE-1-YL RADICAL AB-INITIO CALCULATIONS KARNI OREF & BURCAT JPCRD 20 (1991), 665. 1 2 10.736637 24.951617 35.688254 0.1336 2 1213. 295.6,365.8,510.4,593.4,615.4,680.6,717.3,724.5,831.7,884.8,897.6,905.5,939, 1060.8,1087,1208.5,1272.6,1284.8,1365,1503.8,1467,3028,3043.8,3054,3074.5, 3482.6 WANG&BREZINSKY JPC,102,(1998),1530. 15.9 KCAL CP @ 200 K 0.71% C5H4OH CYCLO RAD T 8/99 G B 81.09410 1.33741248E+01 1.51996469E-02 -5.45685046E-06 8.80944866E-10 -5.27493258E-14 2.20358027E+03 -4.59569069E+01 -1.28398054E+00 4.90298511E-02 -1.35844414E-05 -2.92983743E-08 1.90820619E-11 6.37364803E+03 3.08073591E+01 8.00114499E+03 1,3-C5H5O 1-OXYL-1,3-CYCLOPENTADIENE RADICAL AB-INITIO CALCULATIONS KARNI,OREF BURCAT JPCRD 20 (1991) 665. 1 2 11.147244 21.976487 35.267015 191.35,386.3,417.8,520.8,607,637,774.7,867.7,899.5,925.6,989, 1024.4,1129,1150,1218,1267.4,1321.6,1341.6,1375.4,1422,2868,2900.7,3025.4,3037, 3051,787.6,797 . 59.8 KJ CP @ 6000 0.53% 1,3C5H5O RADICAL T 4/91 G B 81.09410 0.12606535E+02 0.16747067E-01 -0.61097587E-05 0.99674576E-09 -0.60111834E-13 0.14114657E+04 -0.42604911E+02 0.23043601E+00 0.32322572E-01 0.28900908E-04 -0.70680613E-07 0.33407174E-10 0.55554724E+04 0.25330946E+02 0.71922458E+04 1,4-C5H5O 1-OXYL-1,4-CYCLOPENTADIENE RADICAL AB-INITIO CALCULATIONS KARNI,OREF BURCAT JPCRD 20(1991) 665. 1 2 11.180668 24.926636 35.551016 224.8,338.5,410,562.5,620,653,729,751,826,862,896,920.6,939, 1038,1144.4,1145,1197.6,1243,1285.4,1337,1385.7,1433,2854,2881.6,3027,3046, 3055.8 103.3 KJ CP @ 6000 K 0.53% 1,4C5H5O RADICAL T 4/91 G B 81.09410 0.12711510E+02 0.16650171E-01 -0.60741189E-05 0.99090150E-09 -0.59758183E-13 0.66172961E+04 -0.43161680E+02 0.45438248E-01 0.33871750E-01 0.25637288E-04 -0.67844135E-07 0.32508364E-10 0.10797244E+05 0.26058142E+02 0.12424063E+05 2,4-C5H5O 1-OXYL-2,4-CYCLOPENTADIENE RADICAL AB-INITIO CALCULATIONS WANG & BREZINSKY JPC, 102,(1998),1530. 2 2 0.094 176,397,523,626,690,766,798,804,878,947,968(2),1055,1066,1090,1118,1276,1311, 1363,1574,1603,1871,2843,3030,3038,3062,3068 52.8 KCAL 2,4-c-C5H5O D 9/97 G B 81.09410 0.85405312E+01 0.22989510E-01 -0.95437563E-05 0.17061612E-08 -0.97459360E-13 0.22263699E+05 -0.20818825E+02 -0.30777600E+01 0.52581679E-01 -0.28856513E-04 -0.33885479E-08 0.63361399E-11 0.25510455E+05 0.39591522E+02 0.26570048E+05 C5H5O2 2-PENTENEDIALDEHYDE-1-YL RADICAL O=C*CH=CHCH2CHO ESTIMATED FROM GROUP ADDITIVITY DATA AND EXTRAPOLATED FROM 2000 TO 5000 K USING WILHOIT'S POLYNO- MIALS ZHONG & BOZZELLI JPC-A 102 (1998), 3537. . -19.99 KCAL C5H5O2 2-pentene T 8/99 G E 97.09350 1.46629817E+01 1.65541793E-02 -6.29149065E-06 1.11259736E-09 -7.44617493E-14 -1.63990894E+04 -4.40514968E+01 -3.53400779E+00 8.32842318E-02 -1.14653205E-04 9.02774159E-08 -2.94687646E-11 -1.18588987E+04 4.67266279E+01 -1.00593011E+04 C5H5O2 2-PENTENEDIALDEHYDE-4-YL RADICAL O=CHCH=CHCH*CHO ESTIMATED FROM GROUP ADDITIVITY DATA AND EXTRAPOLATED FROM 2000 TO 5000 K USING WILHOIT'S POLYNO- MIALS ZHONG & BOZZELLI JPC-A 102 (1998), 3537. . -17.89 KCAL C5H5O2 2-pentene T 8/99 G E 97.09350 1.56927684E+01 1.57719181E-02 -6.01048812E-06 1.06457071E-09 -7.13241582E-14 -1.54871075E+04 -5.03606092E+01 -3.16128127E+00 8.34432454E-02 -1.14264559E-04 8.92804044E-08 -2.89089773E-11 -1.06704590E+04 4.41383953E+01 -8.75093782E+03 C5H6 1,2,4 PENTATRIENE CH2=CH-CH=C=CH2 VINYL-ALLENYL. 1 1 2.45998 36.2587 38.1169 2.8948339 2 699.5 CM-1 3099,3060,3045,2999,2991,2982,1950,1624,1449,1428,1401,1320,1281, 1173,1083,993,902,870,851,704,658,547,492,395,327,162 KLABOE ET AL, SPECTR- OCHIMICA ACTA 30A (1974),1527 HF(298) NIST-94 ESTIMATE. CP @ 6000 K 0.54 % C5H6 Vinyl-Allen T 02/02 G B 66.10264 1.01926736E+01 1.80721370E-02 -6.49266545E-06 1.04421432E-09 -6.22835300E-14 2.57023788E+04 -2.67860465E+01 2.70515049E+00 2.98831529E-02 2.74090664E-06 -2.51726901E-08 1.25975560E-11 2.82287948E+04 1.40821373E+01 3.03439649E+04 C5H6 1-PENTEN-3-YNE 3 NIST 1991 TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS 59.6 KCAL CP @ 500 K **1.3%** C5H6 1en-2yne T 4/94 G E 66.10264 0.11961729E+02 0.14213107E-01 -0.37135572E-05 0.53054857E-09 -0.32337040E-13 0.24700248E+05 -0.36324258E+02 0.18057462E+01 0.29748651E-01 0.88584433E-05 -0.31819540E-07 0.14349539E-10 0.28108939E+05 0.19197135E+02 0.29991713E+05 C5H6 3-PENTEN-1-YNE 3 NIST 1991 TO 1500 K EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS THE METHOD DOES NOT DIFFERENTIATE BETWEEN THE CIS AND THE TRANS ISOMERS. 61.3 KCAL CP @ 500 K **1.6%** C5H6 3en-1yne T 4/94 G E 66.10264 0.12461757E+02 0.14686414E-01 -0.48422257E-05 0.80222734E-09 -0.52391736E-13 0.25378034E+05 -0.39930098E+02 0.16581871E+01 0.36047209E-01 -0.79525384E-05 -0.15547159E-07 0.88371326E-11 0.28847420E+05 0.18120095E+02 0.30847182E+05 C5H6 CYCLOPENTADIENE 2 1 1996*10E-117 3091,3075, 2886,1500,1378,1365,1106,994,915,802,1100,941,700,516,3105,3043,1580,1292,1239, 11090,959,805,2900,925,891,664,350 DOROFEEVA, GURVICH & JORISH JPCRD 15, (1986) 437. FROM PEDLEY, NAYLOR AND KIRBY. . 134.3 KJ CP @ 6000 K 0.58 % CYCLOPENTADIENE T 1/90 G B 66.10264 0.99757848E+01 0.18905543E-01 -0.68411461E-05 0.11099340E-08 -0.66680236E-13 0.11081693E+05 -0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 C5H6N2 2-AMINO-PYRIDINE 2 1 14.22 30.312 44.465 3499,3399,3036,3019,3005,3000,1631,1612,1594,1486,1439,1314,1290,1193,1122, 1091,1027,1023,1001,989,967,855,824,775,744,615,589,541,497,411,385,331,207.5 C.MELIUS DATABASE BACMP4 PF11 BINKERTON,PILCHER,AL-TAKHIN J.CHEM.THERMODYN 16 (1984) 373 28.35 KCAL 28.0+/-0.2 KCAL CP @ 200 K 0.6 % C5H6N2 T 9/96 G B 94.11612 0.13806658E+02 0.20732346E-01 -0.74781249E-05 0.12110605E-08 -0.72674834E-13 0.78210347E+04 -0.50686216E+02 -0.37783801E+00 0.42946164E-01 0.15869990E-04 -0.59636577E-07 0.29397526E-10 0.12433786E+05 0.26323931E+02 0.14266192E+05 C5H5OH 2,4-CYCLOPENTADIENE-1-OL AB-INITIO CALCULATIONS KARNI, OREF BURCAT JPCRD 20(1991) 665. 1 1 12.53933 24.829069 33.91959 1 30.4 86.14 401. . 300, 368.4,520.3,542.6,705.8,768.6,791.7,809.5,842.3,888.6,979.6,1012.8,1018,1019, 1096.8,1117.8,1206.6,1241.3,1290.5,1343.8,1334.5,1540,1603,1889.8,3021.5,3030, 3048.6,3057.6,3436.6 7.9 KJ CP @ 6000 K 0.54% 2,4-C5H5OH T 4/91 G B 82.10204 0.12073957E+02 0.19167781E-01 -0.69148807E-05 0.11197648E-08 -0.67186779E-13 -0.47916482E+04 -0.40662174E+02 0.15607391E+01 0.22274522E-01 0.57195791E-04 -0.99408942E-07 0.43757325E-10 -0.83475005E+03 0.19351929E+02 0.95014619E+03 C5H5OH 1,3-CYCLOPENTADIENE-1-OL AB-INITIO CALCULATIONS KARNI, OREF BURCAT JPCRD 20(1991) 665. 1 1 10.761122 26.5896 36.79168 0.1336 2 1213. 341.8, 363,424,527.4,603,714,793,865.4,874.7,887.3,928.3,935,1001.6,1089,1119,1151.4, 1206.8,1254,1312,1383.4,1412,1545,1606,2866.5,2899.5,3021.5,3032.6,3053,3466 -24.3 KJ CP @ 6000 K 0.6% 1,3-C5H5OH T 4/91 G B 82.10204 0.12696134E+02 0.18618412E-01 -0.67184339E-05 0.10881502E-08 -0.65298439E-13 -0.88025224E+04 -0.44039241E+02 -0.22499411E-01 0.36512400E-01 0.22970166E-04 -0.65452226E-07 0.31611123E-10 -0.46272736E+04 0.25340697E+02 -0.29226016E+04 C5H5OH 1,4-CYCLOPENTADIENE-1-OL AB-INITIO CALCULATION BY KARNI, OREF & BURCAT JPCRD 20 (1991) 665. 1 1 10.995026 26.446161 36.88101 0.1336 2 1213. . 335,369.3,379,607,616,742.7,795,795.4,850.3,889.3,926,935,999,1074.5,1112, 1147.6,1195.5,1252,1298,1387,1421.8,1550,1626,2851.6,2880,3030.3,3036.5,3057.6, 3472 -27.2 KJ CP @ 6000 K 0.6% 1,4 C5H5OH T 4/91 G B 82.10204 0.12734997E+02 0.18582251E-01 -0.67050926E-05 0.10859592E-08 -0.65165720E-13 -0.91625548E+04 -0.44227527E+02 -0.84687145E-01 0.36826867E-01 0.22761297E-04 -0.65709925E-07 0.31839396E-10 -0.49692504E+04 0.25639055E+02 -0.32713894E+04 C5H7 1,4-PENTADIENE-3-YL H2C=CH-*CH-CH=CH2 2 2 2.6277 36.9599 39.5876 1 4547 CM-1 3256(2),3169,3167,3160, 3145,3143,1613,1547,1506,1463,1315.5(2),1293,1269,1185,1037,1019,989,929,864, 844,831,630,588,492,452,257 SEBBAR BOCKHORN & BOZZELLI, PCCP 4,(2002),3691]X2 BURCAT G3B3 CALC 223.086 KJ 205.445 KJ HF298=53. KCAL REF= WEISSMAN & BENSON PROG. ENERGY COMBUST. SCI 15,(1989),273 CP @ 6000 K 0.64% C5H7 1,4-Pentad A 1/05 G B 67.10908 1.01206141E+01 2.19623708E-02 -8.13808356E-06 1.32677709E-09 -7.97014062E-14 1.97304588E+04 -2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05 -7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04 C5H7 1,3-PENTADIENE-5-YL RADICAL H2C=CH-CH=CH-CH2* 1 2 C5H7 CYCLO-1-PENTEN-1-YL RADICAL 1 2 10.7046 11.1602 20.8356 3236,3225,3202,3050,3030,3027,3014,1522,1502,1499,1420,1337, 1315,1295,1235,1153,1115,1086,10036,1005,949,920,912,815,809,725,634,598,448,129 BURCAT G3B3 CALC 192.745 KJ 172.623 KJ HF298=166.88 KJ REF=THERM CP @ 200 K **1.2%**,@ 6000 K 0.59% C5H7 CYCLO-1-pe A 9/04 G B 67.10908 9.74013709E+00 2.15079576E-02 -7.71169114E-06 1.24352828E-09 -7.43887470E-14 1.56355223E+04 -2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 -1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 C5H7 CYCLO-1-PENTEN-4-YL RADICAL 2 2 10.6032 11.3563 20.9321 3228,3219,3195,2965,2964,2963(2),2960,1698,1497,1491,1407,1346, 1314,1292,1142,1140,1135,1044,969,958,930,923,913,788,741,685,390,313,209 BURCAT G3B3 CALC . 243.815 KJ 223.94 KJ CP @ 6000 K 0.59% C5H7 CYCLO-1-pe A 9/04 G B 67.10908 8.58774652E+00 2.23806578E-02 -7.98587176E-06 1.28324922E-09 -7.65681699E-14 2.23083592E+04 -2.28844345E+01 2.84227879E+00 7.67441692E-03 8.13034074E-05 -1.15127705E-07 4.74968151E-11 2.52319161E+04 1.37757573E+01 2.69336656E+04 C5H7CL 5-CHLORO-1,3-PENTADIENE (CH2=CHCH=CHCH2CL) 1 1 6.8726 90.6353 92.1071 (-CH2CL)=9.0981 1 1 1341 CM-1 1000. CM-1 3250,3179,3167, 3162,3159,3147,3103,1731,1686,1511,1476,1351,1340,1325,1291,1233,1166,1104,1052, 990,981,937,915,865,693,636,502,439,336,214,181.5 BURCAT G3B3 CALC 18.22 KCAL 18.884+/-1.9 KCAL HF298=17.0 KCAL REF=WEISMANN & BENSON PROG. ENERGY COMB. SCI. 15,(1989),273 HF298=12.8 KCAL REF=NIST 94 CP @ 200 K 0.52% C5H7CL A 08/05 G B 102.56178 1.30978247E+01 1.98955652E-02 -7.14299948E-06 1.14829942E-09 -6.84572130E-14 1.12151286E+03 -3.78578820E+01 4.13048625E+00 2.41562471E-02 4.12699083E-05 -7.66549750E-08 3.40285660E-11 4.45228842E+03 1.30293308E+01 6.98666019E+03 ?? C5H7CL2 1,5-DICHLOROPENTENE-1-YL-3 (*CLCHCH2CH=CHCH2CL) 1 2 15.2698 161.6032 172.2463 (-CH2CL)=14.2488 (*CHCLCH2-)=21.9836 1 1 1 1341. CM-1 1500. CM-1 1000. CM-1 3242,3177,3161,3157,3105,3047,2991,1744,1511, 1480,1375,1348,1331,1308,1297,1238,1182,1116,1073,1041,1013,958,925,809,718,681, 539,470,332,311,263,252,110.3 BURCAT G3B3 CALC 30.77 KCAL 26.512+/-1.9 KCAL HF298=14.7 KCAL REF=WEISMANN & BENSON PROG. ENERGY COMB. SCI. 15,(1989),273 CP @ 200 K 0.46% C5H7CL2 A 08/05 G B 138.01448 1.70600425E+01 1.75885302E-02 -6.28267330E-06 1.01040123E-09 -6.03280289E-14 6.31476542E+03 -5.14696018E+01 5.23200814E+00 3.31354262E-02 2.66047406E-05 -6.82885772E-08 3.26323749E-11 1.01930845E+04 1.31714456E+01 1.33412802E+04 C5H7NO 2-METHYL-3-OXO-BUTYRO-NITRYL CH3-C=O-CH(CH3)-CN 2 -108.7 KJ H-H298 @ 300 K 0.69% C5H7NO T 10/94 G E 97.11672 0.11348162E+02 0.26153783E-01 -0.10147863E-04 0.18274196E-08 -0.12448116E-12 -0.18497976E+05 -0.27546501E+02 0.70321296E+01 0.17114461E-01 0.43753706E-04 -0.64537212E-07 0.25693936E-10 -0.16201998E+05 0.23072915E-01 -0.13073530E+05 C5H7O CYCLO-1-PENTEN-4-OXY RADICAL C5H7-O* 1 2 13.4135 22.9617 31.3589 3217,3194,3086.5(2),3037,3033,2902,1701,1508,1504, 1372,1328,1306,1265,1171,1170,1142,1092,1075,987,979,976,974,906,868,813,765, 696,676,403,392,354,75.4 G3B3 CALC 117.53 KJ 95.04 KJ HF298=9.38 KCAL REF=THERM; THERGAS HF298=26.41 KCAL; PM3 HF298=11.10 KCAL; AM1 HF298=15.68 KCAL CP @ 200 K **1.06%.** C5H7O Cy C5H7-O* A 10/04 G B 83.10848 1.18245290E+01 2.25156780E-02 -8.11965644E-06 1.31442052E-09 -7.88442567E-14 5.47509398E+03 -3.89405519E+01 2.16396289E+00 1.45387805E-02 8.65448177E-05 -1.31349889E-07 5.55584547E-11 9.60790169E+03 1.87490468E+01 1.14305666E+04 C5H8 1,3-PENTADIENE H2C=CH-CH=CH-CH3 1 1 5.2531 32.0453 36.7802 (CH3)=0.5167 (C2H3)=3.0282 3 1 2868 CM-1 3148 CM-1 3245,3175,3165,3160,3145,3133,3075,3034,1734,1681, 1521,1511,1491,1445,1413,1335,1304,1203,1074,1072,1046,994,973,923,899,808,645, 619,390,359,222 BURCAT G3B3 CALC. 105.77 KJ 84.157 KJ HF298=18.2 KCAL REF=WEISSMAN & BENSON CP @ 1300 K 0.66% C5H8 1,3 Pentadi A 12/04 G B 68.11702 1.06253702E+01 2.34322094E-02 -8.61216410E-06 1.40664328E-09 -8.47997015E-14 4.64864607E+03 -3.18725934E+01 3.47443097E+00 1.48104285E-02 6.38218646E-05 -9.32324174E-08 3.78929523E-11 8.03001422E+03 1.19810267E+01 1.01217000E+04 C5H8 ISOPRENE, 2-METHYL 1,3-BUTADIENE 3 STULL WESTRUM & SINKE EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS 18.1 KCAL H-HREF @ 300 K 0.82% C5H8 ISOPRENE T 5/96 G B 68.11852 0.10991663E+02 0.22439484E-01 -0.81159626E-05 0.13948336E-08 -0.92194080E-13 0.40581428E+04 -0.32980170E+02 -0.36106649E+01 0.74856698E-01 -0.83303221E-04 0.52256651E-07 -0.13581639E-10 0.74967178E+04 0.39483975E+02 0.91082217E+04 C5H8 CYCLOPENTENE DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437. DATA EXTRAPOLATED USING WILHOIT POLYNOMIALS. TRC OCT 1992. . 33.9 KJ CP @ 200 K *** 1.3%*** @ 2400 K 0.59% C5H8,cyclo- g 1/93 G B 68.11702 9.64282423E+00 2.42562834E-02 -8.72089503E-06 1.41190868E-09 -8.47267848E-14 -1.29253168E+03 -3.01225606E+01 2.68980514E+00 2.09635533E-03 1.13034459E-04 -1.54077581E-07 6.27623564E-11 2.45828931E+03 1.53075040E+01 4.07720960E+03 C5H8CL 5-CHLOROPENTENE-1YL-3 (*CH2CH2CH=CHCH2CL) 1 2 10.7042 76.8105 79.7213 (CH2CL)=12.8876 (CH2*)=0.2902 (*CH2CH2-)=5.1900 1 1 1 1200 CM-1 1800. CM-1 700. 3273,3187,3174,3170,3154,3113,3036,2983,1731,1520,1491,1484, 1444,1346,1313,1296,1239,1188,1107,1084,1051,1017,951,932,800,794,668,551,491, 451,344,285,181 BURCAT G3B3 CALC 37.81 KJ HF298=18.9 KCAL WEISSMAN & BENSON PROG. ENERGY COMB. 15,1989,273 CP @ 6000 K 0.50% C5H8CL A 04/05 G B 103.56972 1.43282670E+01 2.08391545E-02 -7.49363944E-06 1.20797259E-09 -7.21763267E-14 1.27012428E+04 -4.22055222E+01 3.44156454E+00 3.48300144E-02 2.10910844E-05 -5.81094559E-08 2.75563709E-11 1.63679217E+04 1.75792716E+01 1.90266221E+04 C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 SOLID CP 293-333 YIN,ZIRU,GANGHE,CHENGYUN 17TH INTERNAT. PYROTECH. SEMINAR 1991 VOL 1, 515-521 S298 NIST 98 (ORNELAS ET AL REV. SCI. INSTRUM. 37,(1966) 907-912 -128.7+/-0.2 KCAL CP @ 293 K 0.05 % PETN Solid T 4/99 S D 316.13828 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.77774680E+02 -1.73349082E+00 3.09926721E-03 8.72626335E-07 -2.15382459E-09 -9.86240953E+04 -1.19475100E+03 -6.47639849E+04 C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 4 172.42 461.12 462.62 (NO2)=5.96 2 9.1 KCAL/MOLE 3029,3028,3006,2999,2972,2971,2936,2929,1735,1730,1711,1710,1494,1485,1473, 1469,1445,1435,1424,1417,1390,1380,1363,1362,1334,1325,1288,1256,1199,1198, 1128,1098,1079,1072,1055,1022,988,974,969,962,923,918,865,810.3(2),807(2),773, 764,724,696,694,667,663,645,590,541,462,409,408,372,284,274,249,222,218,199,184, 166,139,114,112.5,75.4,67.8,65.1,60,57 C. MELIUS DATABASE BACMP22 COX & PILCHER 1970 -92.5 KCAL CP @ 1300 K 0.67% C5H8N4O12 PETN T 11/97 G 316.13828 4.20349983E+01 4.16412378E-02 -1.62923542E-05 2.75856914E-09 -1.70123449E-13 -6.48342117E+04 -1.86444303E+02 1.01315796E+01 7.43819642E-02 7.88205030E-05 -1.68073189E-07 7.47114699E-11 -5.32738211E+04 -8.13692751E+00 -4.65475416E+04 C5H8O CYCLOPENTANONE 2 1 0.080 3063(2), NIST 2000 IR + B3PW91/6-31G WIBERG, CROCKER & MORGAN JACS 113,(1991),3447-3450. -197.4+/- 1.3 KJ HF298=-194.8+/- 1.7 WOLF, HELV.CHIM.ACTA 55,(1972),1446-1459 CP @ 200 K 0.92% C5H8O T 7/01 G B 84.11642 1.18281325E+01 2.54559875E-02 -9.23804811E-06 1.50152136E-09 -9.03124493E-14 -2.99197006E+04 -4.10040646E+01 2.19956938E+00 1.63298815E-02 8.59366418E-05 -1.28808609E-07 5.37997972E-11 -2.56534705E+04 1.70106368E+01 -2.37417623E+04 C5H8O 1-5,CYCLOPENTEN-2-OL C5H7-OH 1 1 12.1906 25.6872 34.8070 0.14244 1 1100 3741,3226, 3197,3114,3071,3062,3024,2956,1703,1530,1512,1451,1379,1365,1330,1306,1244,1238, 1189,1147,1098,1074,1021,991,972,928,879,864,772,755,592,526,386,311,281 -30.253 KCAL HF298=-31.32 KCAL REF=THERM; HF298=-26.99 KCAL REF=THERGAS ; PM3 HF298=-36.42 KCAL; AM1 HF298=-39.33 KCAL CP @ 200 K 0.89% C5H8O CYC5H7-3-OH A 4/05 G B 84.11642 1.17779469E+01 2.43872329E-02 -8.70273899E-06 1.39911956E-09 -8.35284139E-14 -2.12332683E+04 -3.95038282E+01 1.35585303E+00 2.20789635E-02 7.15429574E-05 -1.15934617E-07 4.97348755E-11 -1.70358517E+04 2.13315119E+01 -1.52238138E+04 C5H9 CYCLOPENTYL RADICAL 2 2 11.9909 12.7666 21.9880 3213,3106,3098,3052(2),3030.4(2),2951(2),1537,1521,1504,1502,1386,1370,1349, 1317,1305,1249,1237,1198,1106,1055,1040,1023,939,918,903(2),857,829,664,572,337, 238,172.6 BURCAT G3B3 CALC 138.404 KJ 111.131 KJ HF298=115.06 KJ REF=NIST 1991.; HF298=81.59 KJ REF=ZHANG JOC 63, (1998),1872-1877; HF298=105.9+/-4.2 KJ REF=LUO CRC TABLES 2006 CP @ 200 K **1.12%** @ 6000 K 0.62% C5H9 CyPentyl Rad A 12/04 G B 69.12496 9.62172581E+00 2.69929422E-02 -9.68947889E-06 1.56341602E-09 -9.35571341E-14 7.88729754E+03 -2.98816293E+01 3.95252891E+00 -2.62301053E-03 1.27596618E-04 -1.67919906E-07 6.73888175E-11 1.14767941E+04 9.87654675E+00 1.33659379E+04 C5H9 2-PENTEN-5-YL CH3CH=CHCH2CH2* 1 2 4.5337 39.0496 40.1264 (CH3)=0.5096 (*CH2)=0.2896 (*CH2CH2-)=3.0164 3 1 685. CM-1 1049. CM-1 1049. CM-1 3266,3165,3143,3135,3113,3075.3030,3026,2952,1755,1523,1511,1489,1483,1443, 1367,1348,1331,1227,1133,1103,1082,1077,1014,1002,943,810,770,501,467,404,275, 218 BURCAT G3B3 CALC 41.734 KCAL HF298=38.0 KCAL REF= WEISMANN & BENSON PROG. ENERGY COMB 15,(1989),273 CP @ 6000 K 0.53% C5H9 2-penten-5- A 4/05 G B 69.12496 1.09473230E+01 2.40008026E-02 -8.50241891E-06 1.35542731E-09 -8.03514292E-14 1.58040665E+04 -2.82498345E+01 4.24938050E+00 2.67855567E-02 2.60883319E-05 -5.24680141E-08 2.30655275E-11 1.84060663E+04 1.00924612E+01 2.10012443E+04 C5H9 2-PENTEN-1-YL *CH2CH=CHCH2CH3 1 2 4.5849 38.7290 39.7034 (CH3)=0.43455 (*CH2)=0.34784 (CH3CH2-)=3.15466 3 1 1150. CM-1 1049. CM-1 1049. CM-1 3259,3168,3145,3134,3122,3114,3063,3047,2999,1544,1537,1527,1520,1508,1433, 1393,1335,1302,1278,1223,1171,1078,1035,1003,984,888,798,777,749,548,490,393,303 BURCAT C3B3 CALC. 27.892 KCAL HF298=27. KCAL WEISMANN & BENSON ENERGY COMB 15,(1989),273 CP @ 6000 K 0.53% C5H9 2-en-1-yl A 4/05 G B 69.12496 1.11277742E+01 2.38252436E-02 -8.44023460E-06 1.34549364E-09 -7.97578298E-14 8.68711411E+03 -3.07833429E+01 2.34425040E+00 3.21504141E-02 2.45295981E-05 -5.81110933E-08 2.68653496E-11 1.17932336E+04 1.81635883E+01 1.40357192E+04 C5H9 3-METHYL-1-BUTEN-3-YL H2C=CH-C*(CH3)-CH3 1 2 10.3103 22.2834 31.5588 (CH3)=1.53186 (CH3)=0.51074 3 3 2 2175. CM-1 2175. CM-1 1049. CM-1 3226,3279,3143,3138,3117,3052,3042,3018,3007,1555,1544, 1515,1510,1498,1488,1445,1438,1383,1265,1242,1083,1082,1019,1009,979,947,767, 760,569,537,381,348,302 BURCAT G3B3 CALC 24.493 KCAL HF298=19.3 KCAL REF=NIST-94 CP @ 1300 K 0.5543% C5H9 A 4/05 G B 69.12496 1.22463353E+01 2.32449977E-02 -8.31633552E-06 1.33604189E-09 -7.97458897E-14 6.42198786E+03 -3.90954303E+01 3.71721393E+00 2.27270396E-02 4.82587229E-05 -7.99696495E-08 3.36979666E-11 9.92261584E+03 1.07095507E+01 1.23252858E+04 C5H9 3-METHYL-1-BUTEN-1-YL *HC=CH-CH(CH3)-CH3 1 2 11.4848 20.3148 28.0345 (CH3)=0.51377 (CH3)=0.51495 3 3 1 2175 CM-1 2175 CM-1 1049 CM-1 3261,3119, 3116,3112,3109,3092,3048,3042,3000,1682,1539,1532,1522,1519,1446,1427,1375,1333, 1281,1207,1138,1110,978,957,938,891,883,776,684,510,391,355,278 BURCAT G3B3 CALC 52.36 KCAL HF298=50.7 KCAL REF=NIST 94 CP @ 6000 K 0.55% C5H9 1buten3m1yl A 4/05 G B 69.12496 1.21319422E+01 2.34015078E-02 -8.38992636E-06 1.34966598E-09 -8.05758742E-14 2.04546205E+04 -3.83660754E+01 3.17441228E+00 2.42140870E-02 4.71419240E-05 -8.02730499E-08 3.41552403E-11 2.40537598E+04 1.35804628E+01 2.63504375E+04 C5H9 3-METHYL-1-BUTEN-4-YL H2C=CH-CH(CH3)-CH2* 1 2 11.0932 21.1870 28.2139 (CH3)=0.51893 3 1 1 2175 CM-1 2175 1049 CM-1 3266,3241,3168,3164,3137,3125,3116,3048,2898,1727,1531, 1527,1489,1460,1430,1356,1330,1313,1174,1157,1072,1043,1025,970,941,909,801,601, 590,469,381,341,286 BURCAT G3B3 CALC. 43.106 KCAL HF298=42.3 KCAL REF=NIST 94 CP @ 6000 K 0.55% C5H9 A 4/05 G B 69.12496 1.27590656E+01 2.27460421E-02 -8.21059083E-06 1.32807060E-09 -7.95689217E-14 1.56429535E+04 -4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05 -6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04 C5H9N 1,2,3,6-TERAHYDRO-PYRIDINE 1 2.57 2.86 0.43 3420, 3050,3040,2929,2925,2860,2850(2),2840,1600,1455,1454,1448,1438,1425,1369,1357, 1278,1250,1220,1215,1150,1124,1084,1054,965,950,890,885,815,811,770,700,630,521, 474,399,285,186 SIDHU ET. AL., 1991 ESTIMATED USING BENSON'S GROUP ADDITIVITY. 18.+/-2 KCAL CP @ 200 K 0.96% C5H9N T 2/92 G B 83.13320 0.11833534E+02 0.28098151E-01 -0.10182947E-04 0.16536607E-08 -0.99405120E-13 0.26418000E+04 -0.46192454E+02 0.17693067E+01 0.16923937E-01 0.94000576E-04 -0.13916857E-06 0.57777745E-10 0.71954216E+04 0.14882677E+02 0.90579000E+04 C5H10 1-PENTENE EXTRAPOLATED FROM TRC 4/87 1500 K USING WILHOIT'S POLYNOMIALS -21.28 KJ CP @ 200 K 0.64% 5H10,1-pentene n 4/87 G C 70.13290 1.19501622E+01 2.52159997E-02 -8.85685260E-06 1.42602177E-09 -8.54794944E-14 -8.52115733E+03 -3.65337724E+01 5.88359146E+00 5.10403590E-03 9.78286629E-05 -1.32389833E-07 5.32233940E-11 -5.16825430E+03 3.41988594E+00 -2.55938113E+03 C5H10 2-PENTENE-TRANS(E) EXTRAPOLATED FROM API PROJECT #44 DATA USING WILHOIT'S POLYNOMIALS -7.59 KCAL CP @ 1200 K 0.35% C5H10 2-PENTENE 2- P 12/52 G C 70.13440 0.94842492E+01 0.29600248E-01 -0.11393033E-04 0.20468617E-08 -0.13936013E-12 -0.89116325E+04 -0.23775434E+02 0.18750517E+01 0.37994733E-01 0.57083514E-05 -0.29082134E-07 0.13102964E-10 -0.60663547E+04 0.18907614E+02 -0.38194145E+04 C5H10 2METHYL-1-BUTENE EXTRAPOLATED FROM STULL WESTRUM & SINKE USING WILHOIT'S POLYNOMIALS -8.68 KCAL H @ 300 K 0.5% C5H10 2MB-1ene T 11/95 G B 70.13440 0.10169614E+02 0.29142736E-01 -0.11304015E-04 0.20426202E-08 -0.13964602E-12 -0.97185802E+04 -0.27826511E+02 0.15343285E+01 0.40535723E-01 0.26841152E-05 -0.27784359E-07 0.12941501E-10 -0.66019829E+04 0.20108917E+02 -0.43679207E+04 C5H10 2METHYL-2-BUTENE EXTRAPOLATED FROM STULL WESTRUM & SINKE USING WILHOIT'S POLYNOMIALS -10.17 KCAL CP @ 1200 K 0.35% C5H10 2MB-2ene T 11/95 G B 70.13440 0.86980441E+01 0.30551374E-01 -0.11746424E-04 0.21071085E-08 -0.14329275E-12 -0.99867755E+04 -0.19723898E+02 0.12618252E+01 0.39178857E-01 0.31182431E-05 -0.25702067E-07 0.11609951E-10 -0.72175421E+04 0.21915280E+02 -0.51177135E+04 C5H10 2METHYL-3-BUTENE EXTRAPOLATED FROM STULL WESTRUM & SINKE USING WILHOIT'S POLYNOMIALS -6.92 KCAL H @ 300 K 0.8% C5H10 2MB-3ene T 5/96 G B 70.13440 0.10712560E+02 0.28487570E-01 -0.10916621E-04 0.19543209E-08 -0.13271736E-12 -0.87445219E+04 -0.30984943E+02 -0.13221471E+00 0.61756848E-01 -0.53167981E-04 0.29073931E-07 -0.74254711E-11 -0.57719514E+04 0.24567827E+02 -0.34822593E+04 C5H10 CYCLOPENTANE 1 1 3875. 1.11 10 2960(5),2880(5),1480(3),1455(2),1310(2),1285(2),1250(2),1210(2),1160(2), 1035(2),1022,985,949,896,886,858,827,770,617,545,283, DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 TRC OCT. 1990 . -77.1 KJ CP @ 6000 K 0.68 % @ 200 K ***1.6%*** C5H10,cyclo- g 2/01 G B 70.13290 9.13283832E+00 3.01131089E-02 -1.09169275E-05 1.77298877E-09 -1.06575265E-13 -1.50033856E+04 -2.92612779E+01 3.70339048E+00 -1.15575222E-02 1.64113330E-04 -2.09369707E-07 8.31059426E-11 -1.09388708E+04 1.19772908E+01 -9.27294573E+03 C5H10O TETRAHYDRO-PYRAN (CYCLO) 2 1 18.0504 18.7502 32.4924 3105,3102,3088,3082,3076,3041(2),3026,2969,2962,1538,1522(2), 1512,1504,1443,1413,1401,1397,1371,1341,1315,1298,1237,1206,1191,1124,1069,1060, 1024,994,892,888,872,829(2),569,467,440,402,253,244 BURCAT G3B3 CALC -53.605 KCAL HF298=-53.5 +/- 0.2 KCAL REF=STULL WESTRUM & SINKE 1969 CP @ 200 K 0.94% @ 1300 K 0.66% C5H10O CYCLO T A 4/05 G B 86.13230 1.02912978E+01 3.19376979E-02 -1.15141841E-05 1.86329429E-09 -1.11732195E-13 -3.31402099E+04 -3.53317739E+01 3.76713473E+00 -9.00843898E-04 1.38345597E-04 -1.79983389E-07 7.12378755E-11 -2.89582868E+04 1.04223588E+01 -2.69749294E+04 N-C5H11 N-PENTYL RADICAL EXTRAPOLATED FROM TRC 10/84 1600 K TO 5000 K WITH WILHOIT'S POLYNOMIALS. 45.81 KJ HF298=13.29 KCAL REF=N.COHEN JPC,96 (1992),9052 CP @ 200 K 0.60% 5H11,pentyl n 10/84 G C 71.14084 1.13174245E+01 2.96389697E-02 -1.08646942E-05 1.78411592E-09 -1.07914240E-13 -2.39944362E+02 -3.11204282E+01 7.17404710E+00 3.80923329E-03 1.04379542E-04 -1.39634688E-07 5.60397678E-11 2.52872058E+03 -1.18869179E+00 5.50964519E+03 S-C5H11 S-PENTYL RADICAL N.COHEN JPC,96 (1992),9052 EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. 10.89 KCAL CP @ 1500 K 0.43% S-C5H11 1m-butyl T 03/97 G D 71.14234 1.05838403E+01 3.11018862E-02 -1.17149660E-05 2.05728548E-09 -1.37198647E-13 -1.80355565E+02 -2.72603116E+01 7.53834570E+00 7.11191190E-03 7.97981697E-05 -1.00325084E-07 3.76603045E-11 2.39183947E+03 -3.31129273E+00 5.48002949E+03 C5H11 T-C5H11 RADICAL 1,1-DIMETHYL-PROPYL 1 2 2.1 8590.E-117 (CH3)=0.48 (CH2)=0.48 3 3 1 0) 1254 CM-1 0 2931(9),2825(2),1455(8),1370(3),1279,1252(2), 1189(2),1126,992(3),733,541(2),380,200,990(2) WING TSANG JACS (1985) P.2872 . 32.6+/-4 KJ CP @ 200 K 0.72% C5H11,t-pentyl g 1/93 G B 71.14084 9.23108985E+00 3.11689026E-02 -1.12478717E-05 1.82090758E-09 -1.09205406E-13 -1.60063335E+03 -2.06135904E+01 6.44628584E+00 -9.54231607E-03 1.37892083E-04 -1.69241994E-07 6.53097634E-11 1.50839319E+03 5.43062020E+00 3.92085643E+03 C5H11 2,2,M,M-PROPYL (NEOPENTYL) RADICAL 54 N.COHEN JPC,96 (1992), 9052 EXTRAPOLATED USING WILHOIT POLYNOMIALS. 8.22 KCAL CP @ 1500 K **1.12%.** C5H11 neopentyl T 03/97 G D 71.14234 2.60303371E+01 -3.89073388E-03 1.18835338E-05 -2.05929731E-09 1.06754076E-13 -5.66523187E+03 -1.12796509E+02 -4.46503561E+00 9.32367831E-02 -1.41121240E-04 1.52613544E-07 -6.83999414E-11 2.30110241E+03 4.28019931E+01 4.13644099E+03 C5H11NO2 1-NITRO-PENTANE 1 21.264770 85.889716 100.4047696 (C2H5)=2.104 (C3H7)=2.22 2 3 2 2 0.08 KCAL/MOLE 9.0 KCAL 13.64 KCAL 3.5 KCAL 3183,3088,3069,3034,3027,3024,2992,2955,2949,2947,2893,1901,1611,1474,1421, 1410,1403,1402,1398,1386,1367,1341,1300,1253,1173,1167,1153,1146,1129,1121,1081, 1039,1020,990,965,926,866,830,805,691,615, 480,470,394,315,295,214 NIST 97 WEBBOOK BURCAT TAE -39.3 KCAL CP @ 200 & 6000 K 0.68% NITRO-PENTANE T 06/98 G B 117.14788 1.59382106E+01 3.48884183E-02 -1.29633850E-05 2.12755256E-09 -1.28618354E-13 -2.80406921E+04 -5.83080492E+01 4.00703926E+00 2.29727394E-02 1.04023119E-04 -1.55573589E-07 6.44328697E-11 -2.26341947E+04 1.39586649E+01 -1.97764150E+04 C5H12 N-PENTANE 18 -146.76 KJ CP @ 1200 K 0.80 % 5H12,n-pentane n 10/85 G C 72.14878 1.67372700E+01 2.23922034E-02 -6.17705543E-06 1.02144924E-09 -6.65183115E-14 -2.57616661E+04 -6.45619087E+01 8.54851659E+00 -8.88170492E-03 1.43083890E-04 -1.78592329E-07 6.97489761E-11 -2.07492614E+04 -8.93518255E+00 -1.76510702E+04 I-C5H12 ISOPENTANE TRC 10/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. -153.7 KJ CP @ 1300 K 0.74% C5H12,i-pentane P 10/85 G C 72.14878 1.04816310E+01 3.42018698E-02 -1.20571041E-05 1.91951808E-09 -1.13803609E-13 -2.43557061E+04 -3.10177093E+01 2.19440218E+00 3.61717165E-02 3.01586516E-05 -5.87986428E-08 2.47059837E-11 -2.09097364E+04 1.71851550E+01 -1.84857556E+04 C5H12 2,2-DIMETHYLBUTANE NEOPENTANE TRC 10/85 DATA EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. -135.02 KJ -167.92 KJ CP @ 1400 K 0.95% @ 200 K ***3.3%*** CH3C(CH3)2CH3 P 10/85 G C 72.14878 8.20556617E+00 3.91429094E-02 -1.34755411E-05 2.09281432E-09 -1.21719082E-13 -2.52830248E+04 -2.33002317E+01 -1.14339730E-01 5.26841774E-02 -6.21509048E-06 -2.28700893E-08 1.23593718E-11 -2.24093954E+04 2.22008439E+01 -2.01960188E+04 C5H12O(L) T-C4H9-O-CH3 TERTIARY BUTYL-METHYL ETHER LIQUID CALCULATED FROM THERMAL MEASUREMENTS. TRC 1983 -313.6 KJ C5H12O tC4H9OCH3 T 08/00 L A 88.14968 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.81730017E+01 -1.70292004E-02 1.27817452E-04 -5.81277666E-08 -4.62085850E-11 -4.33711851E+04 -7.15912586E+01 -3.77171956E+04 C5H12O T-C4H9-O-CH3 TERTIARY BUTYL-METHYL ETHER 1 20.675347 30.958288 30.991722 0.47 3 2.4 KCAL NIST 2000, WEBBOOK, IR IN PARENTHESIS AND GAUSSIAN 98 B3LYP/6-31G TRC-83 -283.2 KJ HF298=-293.8 KJ REF=NIST 94; HF298=-283.7+/-0.8 KJ REF=PEDLY & RYLANCE 1977 CP @ 1300 K 0.61% C5H12O tC4H9OCH3 T 08/00 G B 88.14968 1.33868819E+01 3.29283214E-02 -1.18027402E-05 1.90207547E-09 -1.13712190E-13 -4.07919507E+04 -4.60060101E+01 4.24395629E+00 3.82110434E-02 2.49992458E-05 -5.45089669E-08 2.33555478E-11 -3.71488062E+04 6.40373322E+00 -3.40609368E+04 C6 LINEAR 2 3 0.048479 2061,1694,637,1960,1197,665(2), 246(2),434(2),90(2) VAN-ORDEN & SAYKALLY CHEM REV 98,(1998),2313 311.26 +/-16.7 KJ 314. CP @ 1300 K 0.46% C6 linear A 09/04 G B 72.06420 1.09690747E+01 5.40080233E-03 -2.05587055E-06 3.44673440E-10 -2.11743818E-14 1.54041379E+05 -2.89517984E+01 3.01754669E+00 3.79181685E-02 -6.06833596E-05 5.23078196E-08 -1.79226696E-11 1.55866233E+05 9.92611478E+00 1.58010033E+05 C6CL6 HEXACHLOROBENZENE DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED USING WILHOIT'S POLYNOMIALS -8.10 KCAL CP @ 1300 K 0.4% C6CL6 T 1/92 G B 284.78220 0.25828477E+02 0.83148412E-02 -0.33076208E-05 0.57000698E-09 -0.35641306E-13 -0.13505569E+05 -0.99653026E+02 0.46643307E+01 0.79424296E-01 -0.98554390E-04 0.61217228E-07 -0.15381401E-10 -0.82398803E+04 0.66783480E+01 -0.40760550E+04 C6D5 PHENYL-D5 RAD 2 2 33.7696 17.9469 15.8227 2293,943,1037,497,2292,969,827,601,1286,824,662(2),2287,1335(2),814,2265(2), 1552(2),867(2),577(2),795,352(2) BURCAT,ZELEZNIK & MCBRIDE . . . 327.5 KJ 315.7 KJ CP @ 1300 K 0.65 % C6D5,phenyl g 1/01 G B 82.13471 1.42048142E+01 1.62416818E-02 -6.14709484E-06 1.02680905E-09 -6.29242933E-14 3.15140960E+04 -5.29078812E+01 -2.42438172E+00 5.49431516E-02 -2.56858433E-05 -1.26752764E-08 1.11056357E-11 3.64972825E+04 3.48056612E+01 3.79697661E+04 C6D6 BENZENE-D6 12 35.8938 17.9469 2293,943,1037,497, 2292,969,827,601,1286,824,662(2),2287(2),1335(2),814(2),2265(2),1552(2),867(2), 577(2),795(2),352(2) SHIMANOUCHI BURCAT, ZELEZNIK & MCBRIDE . 58.18 KJ CP @ 1300 K 0.86 % C6D6 L 12/84 G B 84.15061 0.15619864E 02 0.17123934E-01 -0.62012759E-05 0.98493058E-09 -0.56891557E-13 -0.14433052E 03 -0.63901352E 02 -0.20701218E 01 0.52938197E-01 -0.96074828E-05 -0.32802372E-07 0.19012528E-10 0.54068984E 04 0.30680710E 02 0.69971633E 04 C6F6 HEXAFLOROBENZENE 12 159.979 79.9862 1660(2),1534(2), 1498,1327,1156(2),1077,992(2),765,623(2),602,572,546,431(2),389.5(2),304(2), 262.2,256.6(2),218,181,135.7(2) MELIUS DATABASE Q9X STULL WESTRUM & SINKE -228.64 KCAL CP @ 1300 K 0.48% C6F6 T 03/97 G B 186.05642 2.33186087E+01 1.07562779E-02 -4.17044638E-06 7.07443606E-10 -4.38074922E-14 -1.23931487E+05 -9.30677826E+01 1.97866627E+00 8.21868402E-02 -1.03031945E-04 6.88636763E-08 -1.94291617E-11 -1.18514980E+05 1.44710988E+01 -1.15055458E+05 C6F14 PERFLUOROHEXANE (FC-5-1-14) 18 -704.87 KCAL CP @ 1000 K 0.07% C6F14 FC 51-14 T 12/94 G E 338.04364 0.44067386E+02 0.12770763E-01 -0.53399367E-05 0.95791650E-09 -0.61923975E-13 -0.37074786E+06 -0.18473799E+03 -0.14298519E+02 0.24055087E+00 -0.34353654E-03 0.22553364E-06 -0.55889775E-10 -0.35851817E+06 0.98855981E+02 -0.35470535E+06 C6H RAD 0 STATWT=4 3000. STATWT=2 60.398 3329,3313,2201,1115,625(3),1570,491(2), 258(2),433(2),105(2) BAUER & DUFF AND BURCAT (UNPUB). KIEFER, SIDHU, KERN, XIE, CHEN, HARDING 1992. 248.0 KCAL CP @ 6000 K 0.34% C6H T 3/92 G C 73.07394 0.11361786E+02 0.75157820E-02 -0.27216114E-05 0.43917513E-09 -0.26217995E-13 0.12080112E+06 -0.29989833E+02 0.10110111E+01 0.59781961E-01 -0.10773934E-03 0.96196601E-07 -0.32681317E-10 0.12261638E+06 0.17998104E+02 0.12479773E+06 C6H2 HEXATRIYNE 2 1 63.5805 3313,2201,2019,625,3328, 2125,1115,625(2),491(2),258(2),622(2),433(2),105(2) BJARNOV, CHRISTIANSEN & NIELSEN SPECTROCHIM ACTA 20A (1974), 1255. KIEFER, SIDHU, KERN, XIE, CHEN, HARDING 1992 167.5 KCAL HF0=168.6 KCAL REF=BAUER & DUFF JCP 36,(1962), 1754 @ 1300 K 0.38% C6H2 T 3/92 G B 74.08188 0.12532801E+02 0.87766321E-02 -0.31329616E-05 0.50371820E-09 -0.30071921E-13 0.79784338E+05 -0.38858580E+02 -0.54109216E+00 0.74532628E-01 -0.13578252E-03 0.12226630E-06 -0.41825207E-10 0.82115132E+05 0.21882710E+02 0.84288792E+05 C6H2CL3O* 2,4,6 TRI-CHLORO-PHENOXY RADICAL 2 2 100.4975 114.5959 215.0933 3241,3240,1595,1539,1474,1427,1369,1275, 1182,1135,1080,883,883,864,805,754,747,603,562,484,425,377,375,334,304,197, 193,192,135,85 JANOSCHEK G3MP2B3 CALCULATIONS -20.29 KJ -27.48 KJ CP @ 1300 K 0.44% C6H2CL3O RADICAL T 6/03 G B 196.43758 2.02798797E+01 1.29194844E-02 -4.81871155E-06 7.97954205E-10 -4.86299607E-14 -1.12907568E+04 -7.45021576E+01 2.39930652E+00 6.22028801E-02 -4.88719347E-05 1.03520477E-08 3.04767726E-12 -6.37525850E+03 1.77969078E+01 -3.30506548E+03 C6H2CL3O 2,4,6-TRICHLOROPHENOL-3-YL RADICAL 1 2 211.8900 255.2599 467.1499 0.1424 1 1116.8 CM-1 3692, 3230,1641,1575,1482,1391,1367,1303,1206,1173,1100,869,847,792,734,697,579,562, 506,427,413,375,372,330,294,216,192,177,134. JANOSCHEK G3MP2B3 CALC. . 107.37 KJ 101.51 KJ CP @ 1300 K 0.41% C6HCL3OH TCP-3-yl T 6/03 G B 196.43758 2.07200382E+01 1.18233128E-02 -4.36636375E-06 7.18769650E-10 -4.36384388E-14 4.25092666E+03 -7.50784561E+01 3.12110317E-01 8.16782350E-02 -9.99655571E-05 6.30326984E-08 -1.62053682E-11 9.25165496E+03 2.71083126E+01 1.22087772E+04 C6H2CL3O3 2,4,6-TRI-CHLOROBICYCLO-2,5-HEXADIENE-1,4 PEROXY-1-PHENOXY RADICAL SYMETRIC 1 2 110.4572 142.0755 207.5354 3258,3257, 1684,1662,1279,1223,1194,1158,1072,994,920,918,856,844,809,785,765,749,663, 594,541,530,510,469,424,411,392,344,340,250,244,226,176,175,136,79 JANOSCHEK G3MP2B3 . 142.99 KJ 30.7 KJ CP @ 1300 K 0.39% C6H2Cl3O3 Sym BiCy T 07/03 G B 228.43638 2.61260505E+01 1.31211452E-02 -4.90861350E-06 8.14544010E-10 -4.97157498E-14 5.82258664E+03 -1.04714077E+02 -1.20971521E+00 1.06353628E-01 -1.27674801E-04 7.40376577E-08 -1.64033592E-11 1.24291237E+04 3.19460204E+01 1.58061028E+04 C6H2CL3O3 2,4,6-TRI-CHLOROBICYCLO-2-HEXENE-1-ONE-4,6-PEROXY-5-YL RADICAL 1 2 118.3628 131.9052 224.3314 3284,3235,1844,1630, 1324,1292,1183,1130,1094,1052,1027,939,889,875,870,836,802,774,750,684,612,496, 490,420,388,381,363,335,302,285,238,202,175,159,134,70 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 . 40.41 KJ 28.95 KJ CP @ 1300 K 0.39% C6H2Cl3O3 BiCy T 07/03 G B 228.43638 2.54863454E+01 1.37336374E-02 -5.13874263E-06 8.52778911E-10 -5.20494616E-14 -6.36349755E+03 -1.00915829E+02 8.25960455E-01 8.97046703E-02 -8.89846443E-05 3.66349413E-08 -3.29895819E-12 -3.61540530E+01 2.42683330E+01 3.48186484E+03 C6H3 RAD CH2=C*-CC-CCH 2 2 .278 66.1121 66.3901 3012,629,450,3102,870,230,1410,1580,530,1090,1100,147,935,1950,490,3305,2100, 290,615,107,480 DUFF & BAUER 158.3 KCAL 163. KCAL CP @ 1300K 0.44% C6H3 T 2/90 G C 75.08982 0.12196528E+02 0.11454228E-01 -0.41312980E-05 0.66884722E-09 -0.40122816E-13 0.77275592E+05 -0.35794114E+02 0.17798531E+01 0.50337619E-01 -0.65263026E-04 0.47594586E-07 -0.14300850E-10 0.79748524E+05 0.15767468E+02 0.82027246E+05 O-C6H3 1,2-BENZYNE-3-YL RADICAL 1 2 12.1510 13.2660 25.41705 3213,3207,3184,1565,1540,1438,1432,1318,1186,1129,1128,1033, 948,872,838,769,568,553,476,443,398 BURCAT G3B3 CALC. 733.879 KJ 728.91 KJ HF298=468.6 KJ REF=XU,WANG ET AL 6TH INTERNAT CONF CHEM KINET NIST 2005, P56 C6H3A CONFIG CP @ 1300 K 0.52% o-C6H3 Radical Cy A 02/05 G B 75.08802 1.07791236E+01 1.29752918E-02 -4.74348788E-06 7.75171464E-10 -4.68121821E-14 8.28078760E+04 -3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 -5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 C6H3CL3O 2,4,6,TRI-CHLORO-PHENOL 2 98.8686 118.4291 217.2977 0.14239 1 1116.8 CM-1 3857,3569,3095,1724,1713, 1572,1468,1397,1321,1261,1223,1168,1109,1076,1067,918,847,809,733,564, NIST WEBBOOK 2000 IR DATA +B3LYP/6-31G(D) CALCULATION. JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 -176.92 KJ -189.07 KJ HF298=-34.28 KCAL REF=W.SHAUB THERMOCHIMICA ACTA 58,(1982),11 CP @ 1300 K 0.43% TRICHLOROPHENOL T 6/03 G B 197.44552 2.00548095E+01 1.48689736E-02 -5.41339688E-06 8.82942340E-10 -5.32711832E-14 -3.07414767E+04 -7.38666469E+01 1.04736140E+00 7.13669355E-02 -6.63730092E-05 2.75555456E-08 -3.25677598E-12 -2.56905886E+04 2.33240058E+01 -2.27397646E+04 C6H3CL3O 1,3,5-TRICHLORO-HEXA-TRIENE-6-ONE CHCL=CH-CCL=CH-CCL=C=O 1 1 -4.74 KCAL C6H3Cl3O linear S 03/01 G F 197.44732 6.44233770E+00 5.41042263E-02 -2.06267600E-05 3.49123249E-09 -2.24394761E-13 -7.07280084E+03 2.19999991E+00 5.90519827E+00 5.06643694E-02 -1.50612584E-05 2.45538664E-09 -9.38609447E-13 -6.26909577E+03 7.09136936E+00 -2.38524700E+03 C6H3CL3O2 CYCLO-2,4,6 TRI-CHLORO-3,5-HEXADIENE-1-QUINONE-2-OL CY/CO-CCL(OH)-CH=CCL-CH=CCL-/ 1 1 108.7606 133.0775 202.6839 (OH)=0.1434 1 1213. CM-1 3585,3248,3235,1788, 1685,1611,1456,1371,1357,1251,1197,1138,1059,940,922,865,825,787,749,642,606, 579,552,482,410,374,349,343,329,293,247,185,181,153,96 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 -263.99 KJ -266.02 KJ CP @ 1300 K 0.47% C6H2Cl3OOH Cy T 7/03 G B 213.44492 2.30154197E+01 1.51042221E-02 -5.54122582E-06 9.08005114E-10 -5.49482329E-14 -4.23211655E+04 -8.83191815E+01 8.72968514E-02 9.12361582E-02 -1.04155296E-04 5.98780411E-08 -1.36147269E-11 -3.66182071E+04 2.69710455E+01 -3.33453204E+04 O-C6H3I 1,2-BENZYNE-3-IODO 1 1 11.93932 115.32193 127.261238 3213,3194,3168,2000,1468,1459,1425,1292,1187,1147,1100,1035, 943,881,850,767,667,584,492,442,441,265,212,143.2 BURCAT B3LYP/6-311G WANG ET AL 6TH INT. CONF CHEM KIN. NIST 2005 P.56 534.7+/-12 KJ HF298=546.01+/-50. KJ REF= PM3 CALC. CP @ 1300 K 0.48% o-C6H3I Cy A 08/05 G B 201.99249 1.33050435E+01 1.34129920E-02 -4.90406618E-06 8.01426651E-10 -4.83968269E-14 5.86748176E+04 -4.12260115E+01 1.77626967E+00 3.57073993E-02 -1.00289131E-06 -3.05265417E-08 1.66127632E-11 6.22557563E+04 2.04443084E+01 6.43110899E+04 C6H3(NO2)3 1,3,5-TRI-NITRO-BENZENE SYMNO=6 1 111.42859 172.18627 252.862147 (NO2)=5.96 2 3.11 KCAL 3071,3038,2993,1923,1913,1742,1720,1671,1594,1580,1431,1368,1321,1209,1183, 1121,1113,1018,1000,970,952,939,843,778,751,748,688,680,644,591,568,522,504,448, 393,350,335,323,294,256,251,147,129,87.5,66. BURCAT, TAE REPORT PEDLEY, NAYLOR & KIRBY 1986 14.9 KCAL CP @ 1300 K 0.53% TRI-NITRO BENZEN T 5/98 G C 213.10644 2.87195273E+01 2.08056280E-02 -8.03680268E-06 1.35348056E-09 -8.32405765E-14 -3.92148064E+03 -1.15710853E+02 2.18818193E+00 1.02515207E-01 -1.05642628E-04 5.50716150E-08 -1.13737832E-11 3.11892525E+03 1.95711122E+01 7.49792832E+03 C6H4 O-BENZYNE 2 1 11.9698 14.7194 267.6891 3220,3216,3194,3178,2026,1503,1487,1440,1329,1286,1173,1117,1088,1008,963, 914,871,844,755,623,596,438,406,396 BURCAT G3B3 CALC XU,WANG ET AL 6TH INTERNAT CONF CHEM KINET NIST 2005,P56; POLLACK & HEHRE TETRAHEDRON LETT. 21,(1980),2483; SQUIRES ET AL JACS 113,(1991),7414; BAUER'S ESTIMATE JCP 36,(1962),1743 110.21 KCAL 106.6 KCAL 115. KCAL 105.1+/-3.2 KCAL 124. KCAL CP @ 200 K 0.73% 1,2-C6H4 BENZYNE A 02/05 G B 76.09596 1.05707063E+01 1.56860613E-02 -5.68267148E-06 9.22956737E-10 -5.54966417E-14 5.04976657E+04 -3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 -6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 M-C6H4 1,3-BENZYNE 2 1 9.5976 16.6885 26.2861 3234,3230,3183,3178,1856,1585,1436,1407,1315,1173,1095,1087,1084,981,914,829, 818,806,765,618,586,570,403,317 BURCAT G3B3 CALC. 125.165 KCAL HF298=122.0 KCAL REF=XU,WANG ET AL 6TH INTERNAT CONF CHEM KINET NIST 2005,P56; HF298=121.9+/-3.1 KCAL REF=SQUIRES ET AL JACS 113,(1991),7414 CP @ 200 K 0.78% 1,3-C6H4 BENZYNE A 02/05 G B 76.09596 1.10822567E+01 1.52050006E-02 -5.50413279E-06 8.93543569E-10 -5.37122075E-14 5.78788327E+04 -3.59993464E+01 1.90321135E-01 2.91815358E-02 2.38253207E-05 -5.98452144E-08 2.82709926E-11 6.15257646E+04 2.37632933E+01 6.29851140E+04 P-C6H4 1,4-BENZYNE 4 1 12.7346 14.5334 27.2680 3245,3244,3229,3225,1720,1492,1329,1253,1179,1109,1091,953,897,856,825,739, 722,707,556,494,480,458,292 BURCAT G3B3 CALC 137.25 KCAL HF298=137.3 KCAL REF=XU,WANG ET AL 6TH INTERNAT CONF CHEM KINET NIST 2005,P56; HF298=137.8+/-2.9 KCAL REF=SQUIRES ET AL JACS 113,(1991),7414 CP @ 200 K 0.62% 1,4-C6H4 BENZYNE A 02/05 G B 76.09596 1.18961684E+01 1.43787478E-02 -5.18375433E-06 8.39304747E-10 -5.03613102E-14 6.37981144E+04 -4.05006008E+01 -5.78996617E-01 3.95315415E-02 -1.83312631E-06 -3.45973149E-08 1.93580017E-11 6.75574889E+04 2.58067944E+01 6.90664874E+04 C6H4 TRANS-1,5-HEXADIYNE-3-ENE 2 1 1.7718 58.0179 59.7897 3494(2),3181,3174,2229,2206,1662,1333,1307,1055,1041,977,865, 635(2),587,579,547,529,520,381,255,132,125 BURCAT G3B3 CALC 527.03 KJ 523.1 KJ HF298=125.8 KCAL REF=NIST 91; HF298=129.5 KCAL REF=XU, WANG ET AL 6TH INTERNAT CONF CHEM KINET NIST 2005,P56; HF298=128.6 KCAL REF=ROTH ET AL CHEM. BER. 124(1991),2499 CP @ 6000 K 0.44% C6H4 1,5- trans A 02/05 G B 76.09596 1.22328906E+01 1.36328237E-02 -4.80871703E-06 7.66968774E-10 -4.55328106E-14 5.80208413E+04 -3.69903232E+01 2.21633052E-01 5.81529280E-02 -7.13934059E-05 4.76725943E-08 -1.28753162E-11 6.08064933E+04 2.23249817E+01 6.29146636E+04 C6H4 CIS-1,5-HEXADIYNE-3-ENE (Z) 2 1 11.5068 34.0212 45.5280 3495(2),3185,3169,2228,2209,1650,1437,1258,1049,963,900,782,744, 631,627,618,592,567,449,381,263,236,108 BURCAT G3B3 CALC 528.6 KJ 524.22 KJ HF298=123 KCAL REF=NIST 91; HF298=129.49 KCAL REF=ROTH ET AL CHEM. BER, 124,(1991),2499 CP @ 6000 K 0.42% 1,5-C6H4 1,5 cis A 02/05 G B 76.09596 1.22388926E+01 1.36279082E-02 -4.80715345E-06 7.66746640E-10 -4.55210640E-14 5.81401255E+04 -3.70117245E+01 -4.36293187E-01 6.12732353E-02 -7.68492543E-05 5.18458875E-08 -1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 C6H4 HEXAPENTAENE H2C=C=C=C=C=CH2 4 1 0.5752 67.7896 68.3649 3212(2),3140(2),2222,2126,1724,1496,1454,1203,1032.5(2),863.5(2), 667,650,643,592,558,373,294,273,117,114 BURCAT G3B3 CALC. THERM, BOZZELLI 572.16 KJ 568.26 KJ 129.37 KCAL CP @ 6000 K 0.47% C6H4 PENTAENE A 02/05 G B 76.09596 1.15160949E+01 1.45816929E-02 -5.21944977E-06 8.40605048E-10 -5.02392470E-14 6.35897979E+04 -3.41128898E+01 1.72575865E+00 4.58663914E-02 -4.46314139E-05 2.38247581E-08 -5.11679045E-12 6.61423782E+04 1.55428939E+01 6.83458811E+04 C6H4 HEXA-1,2,3-TRIENE-5-YNE H2C=C=C=CH-CCH 1 1 4.3607 55.1036 59.4643 3495,3225,3150,3134,2232,2191,1687,1474,1333,1064, 1045,888,874,855,628.5(2),578,564,553,379,327,271,223,99.5 BURCAT G3B3 CALC. 563.79 KJ 559.71 KJ HF298=327.9 KJ REF=THERM APPROXIMATION CP @ 6000 K 0.44% 1,2,3-Hexatriene A 03/05 G B 76.09596 1.19575424E+01 1.40266572E-02 -4.98340919E-06 7.98638006E-10 -4.75692474E-14 6.24778222E+04 -3.45944009E+01 6.27067962E-01 5.48105471E-02 -6.45567865E-05 4.20781203E-08 -1.12070896E-11 6.51861777E+04 2.17065953E+01 6.73168030E+04 C6H4CL O-CHLOROPHENYL RADICAL 1 2 36470 13.899634 53.9800 67.879698 3034,3026,3017,3005,1478,1458,1393,1370,1244,1172,1111,1055, 1031,955,914,911,874,788,693,663,620,579,436,391,377,273,166 MELIUS DATABASE A72N . 72.46+/-6.9 KCAL CP @ 200 K 0.57% C6H4CL ortho S 6/01 G B 111.55046 1.44384386E+01 1.52000987E-02 -5.57438606E-06 9.12463189E-10 -5.51404855E-14 3.02001028E+04 -4.99704496E+01 1.61880112E-01 4.30726825E-02 4.84191280E-07 -4.13968410E-08 2.25995610E-11 3.45672294E+04 2.61860763E+01 3.64630796E+04 C6H4CL M-CHLOROPHENYL RADICAL 1 2 33990 13.85346 52.96167 66.815131 3037,3036,3025,3009,1481,1437,1407,1335,1245,1207,1109,1040, 1008,954,922,907,825,791,713,660,599,576,441,391,376,285,172 MELIUS DATABASE A72O . 70.99+/-6.7 KCAL CP @ 200 K 0.57% C6H4CL meta S 6/01 G B 111.55046 1.45027534E+01 1.51288383E-02 -5.54539620E-06 9.07354105E-10 -5.48075943E-14 2.94485822E+04 -5.03741566E+01 -4.60582399E-02 4.47703825E-02 -3.43359616E-06 -3.76582691E-08 2.13062831E-11 3.38418761E+04 2.69429649E+01 3.57233511E+04 C6H4CL P-CHLOROPHENYL RADICAL 2 2 15.06576 51.0399 66.10564 3036(2),3018,3017,1461,1459,1412,1312,1247,1214,1104,1035, 1022,970, MELIUS DATABASE A72M; [] JACOX . 71.43+/-6.7 KCAL CP @ 200 K 0.57% C6H4CL para S 6/01 G B 111.55046 1.44772310E+01 1.51913741E-02 -5.59219624E-06 9.20192422E-10 -5.57428868E-14 2.96797652E+04 -5.01940297E+01 4.13120770E-02 4.42723819E-02 -2.32486285E-06 -3.87394504E-08 2.16914777E-11 3.40515357E+04 2.65941669E+01 3.59447664E+04 C6H4CLO O-CHLORO-PHENOXY RADICAL 1 2 27.3738 54.7074 82.0813 3227,3222,3210,3197,1603,1556,1502,1441,1422,1313,1247,1177, 1142,1050,1035,986,948,864,846,783,705,657,559,527,504,426,379,246,243,132 R. JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 43.48 KJ 30.60 KJ CP @ 1300 K 0.50% C6H4ClO Radical T 06/03 G B 127.54806 1.53867708E+01 1.69350990E-02 -6.18032414E-06 1.00884274E-09 -6.08772262E-14 -3.05114157E+03 -5.43107079E+01 9.57405366E-01 4.20335440E-02 8.56567765E-06 -4.98052355E-08 2.53381197E-11 1.53738766E+03 2.34806486E+01 3.68031309E+03 C6H4CLO 2,5-CYCLOHEXADIENE-2-CHLORO-1-ONE-4-YL. THIS RADICAL DOES NOT EXIST AS A SEPARATE SPECIE SINCE IT IS IN RESONANCE WITH O-CHLORO-PHENOXY RADICAL AND THEREFORE THE VALUES OF THE LATER ARE THE SAME AS THIS RADICAL. C6H4CLO 2,4-CYCLOHEXADIENE-6-CHLORO-1-ONE-2-YL 2 33.8249 49.29192 72.7614 3216,3198,3177,3118,1771,1706,1612,1416,1322, 1308,1213,1205,1107,1012,988,974,928,899,802,765,729,607,753,510,443,422,322, 206,176,47 R. JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 . 237.50 225.91 KJ CP @ 1300 K 0.50% C6H4ClO Radical T 06/03 G B 127.54806 1.53946748E+01 1.69393034E-02 -6.18312270E-06 1.00932824E-09 -6.09043545E-14 2.05053855E+04 -5.24329138E+01 1.65158004E+00 4.13983180E-02 5.69311208E-06 -4.47238205E-08 2.30800897E-11 2.48653163E+04 2.15630236E+01 2.71705729E+04 C6H4CL2O 2-4 DICHLORO-PHENOL 1 1 38.80849 115.5815 154.3899 0.1364 1 1116.8 CM-1 3651,3582,3302,3078, 1876,1736,1628,1582,1481,1408,1331,1282,1191,1097,1079,1058,939,866,813,772,726, 656,551,509, NIST WEBBOOK 2000 IR+B3LYP JANOSCHEK J. MOL.STRUCT 661-2, (2003),635 . -151.82 KJ -167.01 KJ CP @ 1300 K 0.47% C6H4CL2O 2-4 T 6/03 G B 163.00076 1.73875692E+01 1.70836492E-02 -6.16851985E-06 1.00019896E-09 -6.00885445E-14 -2.73287945E+04 -6.24163609E+01 -4.19895656E-01 6.90164830E-02 -6.00079651E-05 2.21556939E-08 -1.50150715E-12 -2.25418548E+04 2.88886606E+01 -2.00865715E+04 O-C6H4I 2-IODOBENZENE-1YL RADICAL (2-IODOPHENYL RADICAL) 1 2 33360. 13.80067 114.83418 128.6348 3195,3185,3177,3165,1619,1573,1461, 1437,1321,1250,1181,1121,1072,1032,975,973,930,839,739,669,652,619,467,411,260, 201,144 BURCAT B3LYP/6-31G WANG ET AL 6TH INT. CONF CHEM KIN. NIST 2005 P.56 439.0 KJ 427.186 KJ HF298=413.38 KJ REF=NIST 94 HF298=411.1 KJ REF=ORLOV ZARIPOV LEBEDEV RUSS CHEM BUL 47,(1998), 621 CP @ 1300 K 0.55% o-C6H4I A 08/05 G B 203.00043 1.35035874E+01 1.58549160E-02 -5.76920884E-06 9.39544809E-10 -5.65700366E-14 4.54058274E+04 -4.27139862E+01 2.03414502E+00 2.89038569E-02 2.97018989E-05 -6.71751371E-08 3.10075057E-11 4.93429522E+04 2.06684955E+01 5.13784216E+04 O-C6H4I2 1,2-DIIODOBENZENE 1 1 103.2547 163.1162 266.37095 3115,3065,2975,2335,1950,1911,1828,1794,1677,1571,1438,1326, 1254,1159,1087,1009,947,847,786,747,680,630,580, IR WEBBOOK 2005 + [B3LYP/6-311G WANG ET AL 6TH INT. CONF CHEM KIN. NIST 2005 P.56 263.625 KJ 248.95 KJ HF298=252.+/-5.9 KJ REF=COX & PILCHER THERMOCHIM. ORG AND ORGANOMET. COMPDS. ACADEMIC PRESS 1970. CP @ 1300 K 0.62% o-C6H4I2 A 08/05 G B 329.90490 1.37138831E+01 1.88326408E-02 -6.95336680E-06 1.14317842E-09 -6.93053737E-14 2.38458232E+04 -3.96814444E+01 3.81101190E+00 3.44177711E-02 6.56146547E-07 -2.35164054E-08 1.12985060E-11 2.73109585E+04 1.47131881E+01 2.99416322E+04 M-C6H4I2 1,3-DIIODOBENZENE 2 1 45.30 403.7569 449.1559 3218,3212,3207,3178,1601,1599,1491,1432,1339,1293,1204,1123, 1101,1060,1004,975,903,886,776,703,682,652,496,429,320,275,234,169,125.8,95.8 B3LYP/6-311G NIST94 243.5 KJ CP @ 1300 K 0.47% m-C6H4I2 A 08/05 G B 329.90490 1.60908067E+01 1.62362626E-02 -5.91117203E-06 9.63342746E-10 -5.80651596E-14 2.24832562E+04 -5.30465845E+01 3.46942264E+00 3.48832342E-02 1.81905849E-05 -5.63874729E-08 2.71654060E-11 2.66402451E+04 1.57520683E+01 2.92872099E+04 P-C6H4I2 1,4-DIIODOBENZENE 4 1 13.80067 114.83418 128.6348 3086,2790,2557,2364,1893,1768,1620,1472,1382, IR WEBBOOK + [B3LYP/6-311G LIEBMAN JPCRD SUPPL. 1988 NIST 94 PM3 242.7 KJ 243.5 KJ 276.9 KJ CP @ 1300 K 0.60% p-C6H4I2 A 08/05 G B 329.90490 1.52787357E+01 1.76683769E-02 -6.59041284E-06 1.09072046E-09 -6.64257232E-14 2.24710423E+04 -5.12934236E+01 4.13755327E+00 2.89111692E-02 2.65768114E-05 -5.79087837E-08 2.56642444E-11 2.65388293E+04 1.10745679E+01 2.91899342E+04 C6H4O2 1,4 BENZOQUINONE O=C6H4=O 4 10.07447 20.4035 28.5342 IR SPECTRUM NIST WEBBOOK 1997, PEDLEY & NYLOR -122.9 KJ CP @ 1300 K 0.58% C6H4O2 O=C6H4=O T 10/97 G B 108.09656 1.43886174E+01 1.81624210E-02 -6.69934678E-06 1.10097880E-09 -6.67372266E-14 -2.12444054E+04 -5.02572901E+01 3.79867882E+00 2.51676569E-02 3.79846917E-05 -7.06777516E-08 3.06126573E-11 -1.72429606E+04 9.80455363E+00 -1.47813881E-04 C6H4N4O2 4-NITROPHENYL AZIDE O2N-C6H4-N3 1 1 24.4370 194.4254 218.81986 (NO2)=4.722026 2 2 1088 CM-1 1750. CM-1 3042(2),3012,3009, 2408,1869,1784,1754,1596,1578,1547,1428,1346,1291,1247,1199,1188,1167,1162,1015, 988,947,894,846,798,777,676,643,638,550,531,489,424,378,353,334,278,232,114,111 BURCAT PM3 MOPAC 2000 CALC. (HF298(S) FINCH, GARDNER, HEAD, XIAOPING THERMOCHIM. ACTA 298,(1997),191-4. 410.7 KJ 389.7+/-5.2 KJ HF298=383.6 KJ REF=PM3 MOPAC 2000 CP @ 1300 K 0.56% C6H4N4O2 4-Nitro A 12/04 G B 164.12172 2.18951683E+01 2.16718761E-02 -8.19157895E-06 1.36294486E-09 -8.31998956E-14 3.75490205E+04 -8.46634576E+01 2.14105578E+00 6.48319303E-02 -2.22920220E-05 -2.47066996E-08 1.66809458E-11 4.35878355E+04 2.01821296E+01 4.68698697E+04 C6H5 CHAIN HEXA-1,3-DIEN-5-YN-1-YL RADICAL 1 1 11.77 35.66 47.43 72,111,252,253,424,415,593,616,677,692,710,760,796,1089,1131,1184, 1352,1584,1720,2311,3275,3421,3440,3640,3795 DEWAR, GARDINER, FRENKLACH & O JACS 109 (1987) 4456. 127 KCAL C6H5 CHAIN T 09/90 G B 77.10570 0.13411768E+02 0.14720221E-01 -0.50817705E-05 0.79886354E-09 -0.46950844E-13 0.58503716E+05 -0.41652032E+02 0.77929707E+00 0.54372126E-01 -0.47873814E-04 0.16187164E-07 0.33735744E-12 0.61650312E+05 0.22128592E+02 0.63908517E+05 C6H5 PHENYL RAD. 2 2 13.3874 14.9862 28.3737 3085, 3073,3071,3060,3052,1593,1499,1441,1433,1344,1226, NIST WEBBOOK 2002 (JACOX) [] SCALED CALCULATED G3(MP2)/B3LYP VIB. SEE IUPAC RADICAL DATASHEETS . DAVICO ET AL JACS (1995) 117 P.2590. 339.7+/-2. KJ CP @ 200 K **1.25 %*** C6H5 PHENYL RAD T 04/02 G B 77.10570 1.08444762E+01 1.73212473E-02 -6.29233249E-06 1.02369961E-09 -6.16216828E-14 3.55598475E+04 -3.53735134E+01 2.10306633E-01 2.04745507E-02 5.89743006E-05 -1.01534255E-07 4.47105660E-11 3.95468722E+04 2.52910455E+01 4.08610970E+04 C6H5 6- FULVENYL RADICAL (5-METHYLENYL-CY-1,3-PENTADIENE-6-YL) 2 2 10.0654 20.9480 31.0134 3264,3260,3257,3235,3222,1669, 1631,1544,1399,1320,1178,1119,1115,1014,938,924,908,858,803,789,740,697,678,631, 517,329,208 BURCAT G3B3 CALC THERM APPROX . 111,691 KCAL 206 KCAL CP @ 200 K 0.89% C6H5 FULVENYL RA A 03/05 G B 77.10390 1.18218485E+01 1.69728200E-02 -6.08273807E-06 9.80872464E-10 -5.86876305E-14 5.07444189E+04 -3.91774906E+01 4.38207659E-02 3.20479966E-02 2.74260552E-05 -6.83854398E-08 3.25016824E-11 5.46447646E+04 2.53346807E+01 5.62047726E+04 ?? C6H5 FULVENYL RADICAL METHYLENE-CYCLOPENTA-2,4-DIENE-2-YL -C(=CH2)C*=CHCH=CH- 1 2 9.09378 22.7103 31.8041 3059,3057,3043,3028, 2979,1509,1405,1367,1321,1230,1182,1139,997,952,911,870,853,826,746,734,691,654, 590,580,461,330,200.5 C.MELIUS DATABASE BACMP4 117.2 +/- 12.3 KCAL CP @ 200 K 0.79% C6H5 FULVENYL M T 05/97 G B 77.10570 1.29807636E+01 1.62661044E-02 -5.90215593E-06 9.59452737E-10 -5.77215384E-14 5.31703711E+04 -4.45338857E+01 -8.96711182E-01 4.31740526E-02 2.41329970E-06 -4.48391263E-08 2.43949284E-11 5.73811680E+04 2.94156683E+01 5.89769932E+04 C6H5BR BROMOBENZENE DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED USING WILHOIT POLYNOMIALS 25.10 KCAL H-H298 @ 300 K 0.76% C6H5BR T 1/92 G B 157.00970 0.14996437E+02 0.14432860E-01 -0.34629621E-05 0.42896352E-09 -0.22127110E-13 0.60318879E+04 -0.54089098E+02 -0.27725929E+01 0.59329702E-01 -0.36394766E-04 0.10605809E-08 0.51502469E-11 0.11137385E+05 0.38720437E+02 0.12630738E+05 C6H5BRO 2-BROMOPHENOL 2-C6H4BROH 1 1 29.0366 77.0248 114.8138 0.135228 1 1117 CM-1 VIB THERGAS -15.25+/-4. KCAL CP @ 1300 K 0.50% C6H5BrO T 05/04 G B 173.00730 1.61693771E+01 1.91950646E-02 -6.95651049E-06 1.13037861E-09 -6.79985809E-14 -1.48213261E+04 -5.86952647E+01 -6.71675969E-01 5.44902837E-02 -9.39381158E-06 -3.62908524E-08 2.13363675E-11 -9.74101440E+03 3.06846921E+01 -7.66398982E+03 C6H5CL CHLOROBENZENE DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED USING WILHOIT POLYNOMIALS 12.39 KCAL CP @ 1200 K 0.37% C6H5CL T 1/92 G B 112.55840 0.14388354E+02 0.15909241E-01 -0.44684021E-05 0.61870168E-09 -0.33950580E-13 -0.15529718E+03 -0.52147823E+02 -0.35215940E+01 0.64559671E-01 -0.47928160E-04 0.11765905E-07 0.15381225E-11 0.48148068E+04 0.40540413E+02 0.62348545E+04 C6H5CLO O-CHLOROPHENOL 1 28.3432 54.8521 83.1953 0.1364 1 1116.8 CM-1 3650,3569,3326,3084,3052,1767,1669,1588, NIST WEBBOOK 2000 IR SPECTRA + [] JANOSCHEK JANOSCHEK J. MOL. STRUCT. 2003 -121.06 KJ -138.38 KJ CP @ 1300 K 0.49% C6H5ClO T 6/03 G B 128.55600 1.53214996E+01 1.87944129E-02 -6.75243790E-06 1.09107503E-09 -6.53851559E-14 -2.33861708E+04 -5.45126543E+01 -9.90706299E-01 5.84862054E-02 -2.88225011E-05 -1.14267446E-08 1.11429110E-11 -1.86753778E+04 3.08818436E+01 -1.66431936E+04 C6H5CLO 2,4 CYCLOHEXADIENE-6-CHLORO-1-ONE 1 1 34.2897 50.0466 73.8397 3224,3215,3199,3187,3123,1775,1712,1631,1456,1411, 1344,1261,1215.1202,1167,1034,1022,995,973,956,874,786,771,750,592,569,521,455, 452,344,204,183,50 JANOSCHEK G3MP2B3 J. MOL. STRUCT. 2003 -19.81 KJ -35.75 KJ CP @ 200 K & 6000 K 0.52% C6H5ClO 2,4-cyc T 06/03 G B 128.55600 1.51795595E+01 1.96991331E-02 -7.15108952E-06 1.16305239E-09 -7.00008591E-14 -1.11242043E+04 -5.30610437E+01 1.69565645E+00 3.78571909E-02 2.39639291E-05 -6.58152265E-08 3.11191047E-11 -6.58425435E+03 2.08957084E+01 -4.29971219E+03 C6H5CLO 2,5-CYCLOHEXADIENE-6-CHLORO-1-ONE 1 1 28.2675 56.8559 84.6176 3214,3201,3180,3015,3002,1772,1713,1673,1461,1425, 1390,1368,1247,1210,1154,1043,1021,1020,971,912,847,830,816,649,636,535,528,397, 374,317,242,221,101 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 . -39.79 KJ -55.87 KJ CP @ 1300 K 0.54% C6H5ClO 2,5-cyc T 06/03 G B 128.55600 1.50103213E+01 1.99756951E-02 -7.27896337E-06 1.18670757E-09 -7.15400891E-14 -1.34849672E+04 -5.27889463E+01 1.78698412E+00 3.92434580E-02 1.66121496E-05 -5.53241392E-08 2.65037680E-11 -9.04656573E+03 1.95344336E+01 -6.71957818E+03 C6H5F FLUOROBENZENE DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED USING WILHOIT POLYNOMIALS CP @ 1200 K 0.48% HF298=- C6H5F T 1/92 G B 96.10410 0.13603270E+02 0.17680782E-01 -0.56138646E-05 0.84146369E-09 -0.48322310E-13 -0.20280095E+05 -0.49526306E+02 -0.44173359E+01 0.66471817E-01 -0.49219304E-04 0.12039107E-07 0.15890440E-11 -0.15246744E+05 0.43825425E+02 -0.14019616E+05 C6H5I IODOBENZENE 2 1 14.73838 114.05969 128.7981 3145,3080(2),3019,2998,1628,1576,1533,1472,1442,1321,1260,1183,1092,1062, 1018, IR (WEBBOOK 2005) [] B3LYP/6-311G COX & PILCHER 1970 181.04 KJ 165+/-6. KJ HF298=39.0 KCAL REF=NIST 94 HF298=35.4 KCAL REF=PM3 CP @ 200 K 0.69% C6H5I A 08/05 G B 204.00837 1.33706566E+01 1.87659285E-02 -6.84320341E-06 1.11613300E-09 -6.73026482E-14 1.36758829E+04 -4.44311783E+01 1.88711965E+00 2.81975868E-02 3.97228339E-05 -7.87332375E-08 3.52679092E-11 1.78168785E+04 1.99622616E+01 1.98448255E+04 C6H5NO NITROSO-PHENYL OR NITROSO-BENZENE CALCULATED BY BOZZELLI USING GROUP ESTIMATES. EXTRAPOLATED TO 6000 K USING WILHOIT'S POLYNOMIALS. CHOO, GOLDEN & BENSON, INT. J. CHEM KINET 7,(1975),713. . 48.0 KCAL CP @ 1500 K 0.36% C6H5NO T 7/95 G F 107.11184 0.15129273E+02 0.20169394E-01 -0.79009702E-05 0.14240839E-08 -0.96649392E-13 0.17118219E+05 -0.56899184E+02 0.20849489E+01 0.34489960E-01 0.27707248E-04 -0.65460444E-07 0.29821820E-10 0.21870293E+05 0.15898367E+02 0.24154400E+05 C6H5NO2 NITRO-BENZENE SYMNO=2 1 20.6002 63.9627 84.5628 2 2.8 KCAL/MOLE 3084,2935, 2888,2700,1966,1912,1797,1609,1541,1481,1353,1312,1245,1171,1103,1070,1020, (1019,1004,999,977),928,(860),854,787,692,(674,665,599,510,436,409,388,254.49, 171.09) NIST 97 WEBBOOK & MELIUS DATABASE 1988 R5M PEDLEY NAYLOR & KIRBY 1986 . 16.38 KCAL CP @ 1300 K 61% NITRO-BENZENE T 11/97 G B 123.11124 1.71572651E+01 2.10600071E-02 -7.92285643E-06 1.31641516E-09 -8.03337816E-14 4.22627769E+02 -6.59268666E+01 3.22564706E-01 4.78049433E-02 1.44052454E-05 -6.09010999E-08 2.98988437E-11 6.00070276E+03 2.56985144E+01 8.24268899E+03 C6H5O PHENOXY RADICAL 2 2 15.2355 30.2176 45.4531 3078,3076,3066,3051,3044,1531,1494,1432,1392,1369,12911231,1123,1122,1049, 972,950,942,931,880,775,772,760,628,571,507,464,424,364,187 IUPAC 2002 DATA TSANG 1996 . 54+/-10 KJ CP @ 200 K 0.72 % C6H5O Phenoxy R T 05/02 G B 93.10510 1.37221720E+01 1.74688771E-02 -6.35504520E-06 1.03492308E-09 -6.23410504E-14 2.87274751E+02 -4.88181680E+01 -4.66204455E-01 4.13443975E-02 1.32412991E-05 -5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 ? C6H5O 2,4-CYCLOHEXADIENE-1-ONE-2-YL RADICAL CY)-CO-CH*-CH=CH-CH=CH-(- 1 2 15.1548 31.8141 46.4611 44,270,402,435,474, 555,576,699,749,879,925,939,958,981,1000,1112,1195,1203,1321,1331,1420,1435, 1606,1707,1761,3030,3058,3167,3180,3206 JANOSCHEK J. MOL.STRUCT 661-2,(2003),635 . 260.42 KJ 246.58 KJ CP @ 200 & 1300 K 0.56% C6H5O 2,4-cyclo T 06/03 G B 93.10330 1.29030189E+01 1.90770078E-02 -6.93077391E-06 1.12768340E-09 -6.78871785E-14 2.36556456E+04 -4.19987250E+01 1.42119736E+00 3.09988829E-02 3.06365948E-05 -6.78383584E-08 3.08907323E-11 2.77038599E+04 2.18583542E+01 2.96565883E+04 C6H5OO PEROXYPHENYL 1 2 16.0594 51.5184 67.5778 3061,3032,3024,3014,3004,1526,1515,1461,1425,1303,1246,1223,1124,1115,1106, 1032,977,936,924,917,860,788,759,712,629,593,587,457,427,382.5,257.4,216.5,59.5 C. MELIUS DATABASE AA3V 39.59 KCAL CP @ 200 K 0.65% C6H5OO T 03/97 G B 109.10450 1.61783950E+01 1.80959380E-02 -6.61459065E-06 1.08059157E-09 -6.52339007E-14 1.28261324E+04 -5.89741433E+01 1.99359550E-01 4.70697558E-02 8.34324919E-06 -5.63540961E-08 2.94168315E-11 1.77945712E+04 2.67267648E+01 1.99223478E+04 BENZENE LIQUID, TRC 4/83 TABLES. 49.08 KJ HF298=49.036+/-0.26 KJ REF=ATCT A CP @ 440 K 0.03% C6H6(L) P 10/86 L 78.11184 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.36157438E+01 -5.99984368E-01 2.66582586E-03 -5.05955979E-06 3.63735942E-09 -1.66678000E+03 -2.43685622E+02 5.90293355E+03 C6H6 BENZENE 12 29.6792 14.8396 3062,992,1326,673,3068, 1010,995,703,1310,1150,849(2),3048(2),1484(2),1038(2),3047(2),1596(2),1178(2), 606(2),975(2),410(2) SHIMANOUCHI AND PLIVA ET AL J. MOLEC. SPETROS 107,(1984),209 TRC OCT 1986 82.88 KJ HF298=82.884+/-0.26 KJ REF=ATCT A CP @ 200 K ***1.2%*** @ 6000 K 0.59% C6H6 g 6/01 G B 78.11184 1.10809576E+01 2.07176746E-02 -7.52145991E-06 1.22320984E-09 -7.36091279E-14 4.30641035E+03 -4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 C6H6 FULVENE (5-METHYLENE-1,3-CYCLOPENTADIENE) 2 10.1825 21.7319 31.9144 3059,3053,3051,3036,3028,2980,1677,1604,1524,1423,1341,1318,1227, 1081,1078,976,956,946,943,932,863,785,782,770,692,644,606,483,328,199.8 C.MELIUS DATABASE A70D 56.60+/-2.3 KCAL CP @ 200 K 0.95% C6H6 FULVENE T 03/97 G B 78.11364 1.19233607E+01 1.98993861E-02 -7.21223888E-06 1.17141499E-09 -7.04278845E-14 2.27199368E+04 -4.13488172E+01 1.25853571E-01 3.04056534E-02 4.01806332E-05 -8.27651456E-08 3.77645005E-11 2.68838408E+04 2.44628931E+01 2.84820633E+04 C6H6 BENZVALENE (CYCLOPENTENE WITH CH CONECTED TO CARBONS 5, 1 AND 2) 1 0.131 498.9,525,652,695,756,762,788,795,826,889,897,931, 952,956,1006,1090,1114,1123,1165,1196,1260,1318,1386,1601,3007.5(2),3035,3041, 3051,3065 WANG & LAW JPC 1001 (1997),3400. GAUSIANN94 HF/6-31G(D) CALC + PRIVATE COMMUNICATION. ERROR AT 200 K 92+/-2 KCAL CP @ 400 K ***1.0%. WARNING 1.6% C6H6 Benzvalen T 02/04 G C 78.11184 1.18859885E+01 1.87773298E-02 -6.69841929E-06 1.08549169E-09 -6.53737102E-14 4.04476817E+04 -4.23000157E+01 -8.95191536E-01 2.53574082E-02 6.41883041E-05 -1.15420436E-07 5.17549322E-11 4.50723354E+04 2.98460408E+01 4.62959333E+04 C6H6 1,3-HEXADIYNE HCC-CC-CH2CH3 1 1 3.8553 63.3025 66.1170 (CH3)=0.52427 3 1162.CM-1 3496,3141,3134,3062,3059,3030,2357,2181,1534,1524,1501,1436, 1367,1298,1185,1115,1086,962,794,694,685,669,576,571,482,360,254,239,137 EAST RADOM JCP,106, (1997),6655] BURCAT G3B3 CALC 93.777 KCAL HF298=90.8+/-5. KCAL NIST94; HF298=95.0 KCAL REF=ROSENSTOCK ET AL RADIAT. PHYS. CHEM. 20,(1982),7. CP @ 5000 K 0.50% C6H6 1,3-Hexadiyn A 03/05 G B 78.11184 1.16492306E+01 1.91179786E-02 -6.79248428E-06 1.08835980E-09 -6.48105723E-14 4.20820448E+04 -3.42312621E+01 1.49404579E+00 4.73666457E-02 -3.35829125E-05 8.79564694E-09 9.24848243E-13 4.49182853E+04 1.82483063E+01 4.71901493E+04 C6H6 2,4 HEXADIYNE CH3-CC-CC-CH3 2 1 1.0501 75.8356 (CH3)=0.26257 3 25. CM-1 3096(4), 3034(2),2382,2280,1503(4),1445,1438,1303,1066(2),1059(2),962,673(2),564,373(2), 242(2),106(2) G3B3 ONE ROTATION ONLY BURCAT G3B3 CALC NIST 94; LUK'YANOVA ET AL RUSS JPC 66,(1992),1083.; ROSENSTOCK ET AL RADIAT. PHYS. CHEM. 20,(1982),7. 88.217 KCAL 85.9+/-4. KCAL 90.2 KCAL 90. KCAL CP @ 1300 K 0.57% C6H6 2,4-Hexadiy A 03/05 G B 78.11184 1.02546916E+01 2.06082372E-02 -7.38382179E-06 1.18968316E-09 -7.11140162E-14 3.96350323E+04 -2.57727679E+01 5.34555093E+00 1.96720327E-02 2.42747636E-05 -4.20607694E-08 1.73660983E-11 4.17845840E+04 3.30280048E+00 4.43922646E+04 C6H6 1,5-HEXADIYNE HCC-CH2CH2-CCH 2 3.3213 58.0865 60.3753 9.12833 2 1140 CM-1 3495(2),3096,3075,3055,3046,2242(2), 1514,1505,1392,1326,1303,1218,1054,1025,984,956,778,627(2),604(2),503,495,383, 340,219,125 BURCAT G3B3 CALC 99.705 KCAL HF298=99.5+/-4. KCAL REF=NIST 94; HF298=103.37+/-4.6 KCAL MELIUS DATABASE P4A; HF298=99.0 KCAL REF=ROSENSTOCK ET AL RADIAT. PHYS. CHEM. 20,(1982),7. CP @ 6000 K 0.52% C6H6 1,5-Hexadi A 03/05 G B 78.11184 1.27627347E+01 1.77516318E-02 -6.31267704E-06 1.01181415E-09 -6.02595474E-14 4.47746179E+04 -3.91868742E+01 1.05462594E+00 5.30359803E-02 -4.42294933E-05 1.60203849E-08 -7.28253865E-13 4.78609473E+04 2.05280769E+01 5.01732177E+04 C6H6 1,2,4,5-HEXATETRAENE H2C=C=CH-CH=C=CH2 2 1 2.5855 61.9688 63.4654 7.2925 1 3198(2),3162,3153,3132(2),2069,2043,1526,1487,1421,1290,1184,1123,1050,1032, 1030,934,898,879(2),678,555,541,492,370,334,240,125 BURCAT G3B3 CALC 94.701 KCAL V3=259.CM-1 REF=BRONSTEIN EXPER TABLES ROT BARR. GROUP II MOL & RAD VOL 24 SUBVOL C SPRINGER 2002 #67 P.233 HF298=94.5+/-3.5 KCAL REF=MELIUS BAC/MP2 A72A+ NIST 94 HF298=98.0 KCAL REF=ROSENSTOCK ET AL RADIAT. PHYS. CHEM. 20,(1982),7. CP @ 6000 K 0.53% C6H6 1,2,4,5 A 03/05 G B 78.11184 1.18041233E+01 1.90294928E-02 -6.86057265E-06 1.10920501E-09 -6.64442984E-14 4.23294268E+04 -3.35946492E+01 3.10289191E+00 2.90180407E-02 1.88556724E-05 -4.87757671E-08 2.28149663E-11 4.53592635E+04 1.45726287E+01 4.76551215E+04 C6H6 1,2-HEXADIENE-5-YNE H2C=C=C-CH2CCH 1 5.7718 54.03 55.8843 55.9,164,214,332,354,455,533,585,709,724,853,900,904,920,1005(2), 1104,1194,1286,1358,1444,1455,1990,2156,2868,2919,2969,3039,3272 MELIUS P13S 1988. 98.6+/-5.6 KCAL HF298=82.7 KCAL REF=NIST 94; HF298=87 KCAL REF=ROSENSTOCK ET AL RADIAT. PHYS. CHEM. 20,(1982),7. CP @ 6000 K 0.52% C6H6 1,2-Hexad T 12/98 G B 78.11364 1.25675553E+01 1.91426138E-02 -6.89392180E-06 1.11473036E-09 -6.68050965E-14 4.40428652E+04 -3.88525255E+01 1.93913583E+00 4.09525988E-02 -7.95640732E-06 -2.25455163E-08 1.34743616E-11 4.73272824E+04 1.77887106E+01 4.96171632E+04 C6H5OH PHENOL 14.854 32.045 46.8942 0.1336 2 1212.95 CM-1 3087,3063,3027,1603,1501,1261,1168,1025,999,823,526,958,817,409,973, 881,751,686,503,225,3070,3049,1610,1472,1343,1277,1150,1070,619,403,3656,1176. . BURCAT,ZELEZNIK & MCBRIDE NASA TM-83800 1985 -77.83 KJ -96.4 KJ CP @ 200 K 0.76% C6H5OH,phenol g 8/00 G B 94.11124 1.41552427E+01 1.99350340E-02 -7.18219540E-06 1.16229002E-09 -6.97147483E-14 -1.81287441E+04 -5.17984911E+01 -2.90978575E-01 4.08562397E-02 2.42829425E-05 -7.14477617E-08 3.46002146E-11 -1.34129780E+04 2.68745637E+01 -1.15940687E+04 C6H6O 2,4-CYCLOHEXADIENE 1-ONE. 1 1 16.2138 31.3541 47.0631 69,271,447,454,494,544,579,725,750,820,950,954,961,992,1007,1023, 1170,1203,1204,1259,1351,1415,1438,1462,1626,1711,1765,3029,3051,3175,3180,3206, 3217 R. JANOSCHEK J.MOL.STRUCT 661-2,(2003) ,635 -3.31 KJ -21.63 KJ CP @ 200 K 0.67% C6H6O 2,4-cyclo T 06/03 G B 94.11124 1.26746353E+01 2.18954738E-02 -7.93048713E-06 1.28766673E-09 -7.74049768E-14 -8.76791877E+03 -4.29349247E+01 1.42905833E+00 2.75022373E-02 4.89356224E-05 -8.89267073E-08 3.89096730E-11 -4.52491549E+03 2.10316391E+01 -2.60147621E+03 C6H7 1,4-CYCLO-RADICAL 2 2 15.707 16.0895 31.2965 3017,3002,2998,2984,2983,2799.5,2796,1469.5,1456,1435,1405,1379,1332,1258, 1160,1117,1112,1058.5,953,916,909,898,881.5,876,806,710,657,589.5,552,528,473, 335.5,159 C. MELIUS BAC/MP4 DATABASE . 47.942+/-8.31 KCAL CP @ 200 K 0.9% C6H7 1,4 CYCLO T 6/93 G B 79.12158 0.12801758E+02 0.21924749E-01 -0.79713001E-05 0.12972935E-08 -0.78100416E-13 0.17889539E+05 -0.45804341E+02 -0.10303140E+00 0.34393354E-01 0.39788466E-04 -0.85116612E-07 0.39012224E-10 0.22425515E+05 0.26022350E+02 0.24125213E+05 C6H7 1,3,5-HEXATRIENE-6-YL RADICAL 1 2 3.0728 60.6518 63.7246 1 1 994. CM-1 994. CM-1 3255,3249,3166(2),3155,3147,3113,1706,1668,1630,1472,1345,1337,1316,1260, 1204,1129,1053,989,973,923,914,880,871,684,636,523,446,339,263,222 XUEDONG IJQC 69,(1998), 659 AS IN 1,3 PENTADIENE] IR( BURCAT G3B3 CALC WITH QCISD/SCF 446.41 KJ 431.39 KJ HF298=389.15 KJ REF=THERM FROM 1,3,5-HEXATRIENE CP @ 6000 K 0.49% C6H7 1,3,5 Hexat A 03/05 G B 79.11978 1.26756164E+01 2.04172005E-02 -7.25924649E-06 1.15611123E-09 -6.84356944E-14 4.62236276E+04 -3.66322038E+01 2.82605342E+00 3.48404920E-02 1.31406933E-05 -4.68820461E-08 2.29960533E-11 4.94582065E+04 1.70295025E+01 5.18836511E+04 C6H7-1 CY-C5H5-CH2* 1-METHENYL-2,4-CYCLOPENTADIENE -CH(-CH2*)CH=CH-CH=CH- CYCLO 1 2 11.6840 22.3382 30.5303 0.2886 2 280 CM-1 3051,3049,3044,3027,3018,2957,2838,1623,1558, 1423,1370,1289,1269,1211,1108,1087,1055,1008,969,963,952,938,827,771,762,737, 694,551,525,473,281,165 C. MELIUS BAC/MP4 P72JB 79.85+/-1.5 KCAL CP @ 200 K 0.90% C6H7 C5H5-1-CH2 A 03/05 G B 79.11978 1.27079227E+01 2.13529273E-02 -7.71585835E-06 1.25058460E-09 -7.50743824E-14 3.41136541E+04 -4.24117660E+01 1.64289716E+00 2.65257755E-02 5.29482958E-05 -9.65595872E-08 4.29631206E-11 3.82157747E+04 2.03616391E+01 4.01818508E+04 C6H7-3 CY-C5H5-3-CH2* 3-METHENYL-2,4-CYCLOPENTADIENE 1 2 10.4426 24.0148 33.9472 0.2750 2 280 CM-1 3052,3037,3027,3018,2972,2865,2845,1462,1440,1415,1391,1303,1293,1238,1188, 1109,1044,966,906,901,879,875,873,741,687,667,610,553,527,483,328,321 C. MELIUS P72JA 59.11+/-4.6 KCAL HF298=54.10 KCAL REF=THERGAS; HF298=54.34 KCAL PM3 HF298=59.17 KCAL AM1 REF=CHEM-3D CP @ 200 K 0.78% C6H7 C5H5-3-CH2 A 03/05 G B 79.11978 1.31180563E+01 2.10247437E-02 -7.60660029E-06 1.23388906E-09 -7.41144871E-14 2.35701438E+04 -4.51867987E+01 -4.65377649E-02 3.96188470E-02 2.21522238E-05 -6.60053606E-08 3.19768019E-11 2.79177074E+04 2.66778342E+01 2.97451371E+04 C6H7-1 CY-C5H4-1*-CH3 1-METHYL-2,4-CYCLOPENTADIENE-1-YL 2 2 10.2931 24.4197 34.2002 0.4892 3 700 CM-1 3055,3045,3033,3028, 2926,2893,2850,1467,1452,1436,1410,1397,1383,1252,1213,1167,1049,1003,977,919, 899,858,856,835,685,671,650,586,548,481,309,206 SEBBAR & BOZZELLI JPC A 108,(2004),8353 SUPPLEMENT] C. MELIUS BAC/MP4 P72JC . 54.20+/-3. KCAL CP @ 200 K 0.63% C6H7 C5H4-1-CH3 A 03/05 G B 79.11978 1.28996538E+01 2.12183240E-02 -7.67565006E-06 1.24495899E-09 -7.47731827E-14 2.12053775E+04 -4.47534535E+01 5.64034275E-01 3.84201803E-02 1.94958520E-05 -5.95545053E-08 2.86869522E-11 2.53304225E+04 2.27464371E+01 2.72743433E+04 C6H5NH2 LIQUID ANILINE DATA TAKEN FROM TRC 6/90 7.529 KCAL CP @ 420 K 0.43% C6H5NH2(L) anilin P 6/95 C B 93.12652 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.76544974E+01 -3.11868497E-01 1.30585811E-03 -2.19040282E-06 1.31395681E-09 -4.38670916E+03 -1.96839076E+02 3.78855759E+03 C6H5NH2 ANILINE 2 STULL, WESTRUM & SINKE EXTRAPOLATED TO 5000 K USING BOZZELLI & RITTER'S PROGRAM 87.03 KJ C6H7N ANILINE T 2/92 G B 93.12832 0.13217261E+02 0.24501606E-01 -0.93690211E-05 0.16310315E-08 -0.10639893E-12 0.40229641E+04 -0.47212282E+02 -0.23879495E+01 0.62140204E-01 -0.35907649E-04 0.22025563E-08 0.38067823E-11 0.87295677E+04 0.35046606E+02 0.10468446E+05 C6H8 DIHYDROBENZVALENE 1 1 0.122 3080, 3066,2994,2993,2914,2894,2993,2914,2894,2880,2866,1485,1461,1416,1317,1300,1272, 1223,1222,1191,1148,1121,1105,1060,994,982,972,940,884,879,827,821,790,758,743, 707,633,437,227.6 GAUSSIAN 94 HF/3-21-G WANG & LAW JPC 101 (1997),3400/3 + PRIVATE COMMUNICATION ERROR AT 200 K 55+/-2 KCAL CP @ 400 K ***1.06% WARNING 1.7% C6H8 T 02/04 G C 80.12772 1.28729403E+01 2.38087609E-02 -8.69023186E-06 1.41812611E-09 -8.55395874E-14 2.09789566E+04 -4.90200962E+01 6.73185642E-01 1.27777539E-02 1.15643866E-04 -1.73057475E-07 7.32867255E-11 2.61939628E+04 2.39322490E+01 2.76769166E+04 C6H8 1-METHYL-2,4-CYCLOPENTADIENE 2,4-C5H5-1-CH3 1 1 11.9702 23.7336 32.1443 0.5268 3 525. CM-1 3239,3231,3215,3206,3129,3115,3050,2993,1663, 1578,1530(2),1438,1417,1333,1300,1278,1153,1124,1105,1088,1032,1004,960,952(2), 874,810,785,721,717,561,542,293,268 CH3-CH... BOZZELLI JPC A 108,(2004),8353 SUPPL. BURCAT G3B3 CALC 135.27 KJ 112.2 KJ HF298=103.3 KJ REF=NIST 94 CP @ 200 K 0.94% C6H8 2,4-C5H5-1CH3 A 03/05 G B 80.12772 1.12002638E+01 2.50104924E-02 -8.94914815E-06 1.44109704E-09 -8.61256818E-14 7.66096956E+03 -3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 C6H8 3-METHYL CYCLOPENTADIENE (CH3-C5H5) ESTIMATED USING NIST 94 PROGRAM FROM 2X[CD-(C)(H)]; [CD-(C)(CD)]; [CD-(CD)(H)]; [C-(CD)2(H)2]; [C-(H)3] 3 102.0 KJ H-H298 @ 500 K 0.68% C6H8 CY CH3-C5H5 T 10/94 G E 80.12952 0.16399698E+02 0.18988824E-01 -0.60996114E-05 0.95861755E-09 -0.59364731E-13 0.48834021E+04 -0.65341031E+02 -0.35829269E+01 0.78077845E-01 -0.73143499E-04 0.33645368E-07 -0.48086229E-11 0.10447644E+05 0.37418709E+02 0.12267710E+05 1,3,5-C6H8 1,3,5 HEXATRIENE EQUILIBRIUM MIXTURE OF THREE ISOMERS TTT, TTC AND CTC 2 1 2 1232.18 1376.0 13505.E-117 19687.E-117 17093.E-117 3098.3,3091.4,3082.2,3078.8,3063.2(2),2988(2),1664.2,1645.5, 1594.85,1445.4,1419.4,1350,1310,1306,1289,1206.4,1172.9,1082.25,1051,990.43, 952.4,949.25,946.5,858.82,643.67,611.92,589.23,461,393.4,242,214.4,179.7,101.53, 941 3096.3,3084.6,3083.8, 3078.8,3063.2,3062.6,2988(2),1668.6,1640.2,1607.7,1448.22,1437,1341.8,1321.45, 1299.5,1288.5,1200,1089.37,1070,1041.3,1001.34,982.44,953.2,950,940.4,864,649.2, 647,601.84,492.1,383.1,279.23,187.85,171.2,136 3089.7,3084.2,3083.5,3078.82,3062(2),2988.3(2),1669.7, 1645.28,1614.83,1452,1444.36,1345.43,1337.46,1290,1284.7,1142,1042.65,1041, 1018.4,1017.9,955.3,954,950,868.2,658.3,650.2,593.2(2),324.3,257.5,243.73, 221.73,93.59 PRIVATE COMMUNICATION FROM J.D. VAUGHAN. CFF/PI CALCULATIONS WERE USED FOR VIBRATIONS AND MMP2 CALCULATIONS WERE USED FOR HF298. VAL FOR TTT VAL FOR TTC VAL FOR CTC . 152.58 KJ CP @ 6000 K 0.57% C6H8 L 8/89 G B 80.12952 0.13184588E+02 0.24023820E-01 -0.86729021E-05 0.14049681E-08 -0.84315805E-13 0.11858656E+05 -0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 C6H8 1,3-CYCLOHEXADIENE 2 1 8.517E-114 3050(4),2939,2838(2),1577,1444,1330,1243,1223,1178(2),1150,1059,994,945,850, 753,559,506,201,2884,1602,1435,1377,1165,1100,1040,1016,927,745,658,468,298 DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 106.3 KJ CP @ 6000 K .62% H8C6 (1,3-CYCLO) T 2/90 G B 80.12952 0.11779870E+02 0.25519980E-01 -0.92666947E-05 0.15068122E-08 -0.90658701E-13 0.65486686E+04 -0.41618805E+02 0.17265319E+01 0.14887612E-01 0.94809230E-04 -0.14083394E-06 0.58859873E-10 0.11021297E+05 0.19130886E+02 0.12784878E+05 C6H8 1,4-CYCLOHEXADIENE 4 1 9.26E-114 3032,2822,1680, 1426,1197,854,530,1250,970,370,1240,706,3032,1377,1280,1035,574,2875,1010,985, 403,3042,2840,1439,1405,962,888,2889,962,625,108,3042,1642,1362,1159,887 DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 . 109.0 KJ CP @ 6000 K 0.62% C6H8 (1,4-CYCLO) T 2/90 G B 80.12952 0.11453943E+02 0.25861139E-01 -0.94007909E-05 0.15296731E-08 -0.92076611E-13 0.69849680E+04 -0.40634874E+02 0.19018200E+01 0.14819394E-01 0.91312194E-04 -0.13458949E-06 0.55907972E-10 0.11316750E+05 0.17407151E+02 0.13109612E+05 C6H9 1,3-HEXADIENE-5-YL CH2=CHCH=CHCH*CH3 1 2 3.3965 66.7153 69.594 (CH3)=0.5155 (CH3-CH*-)=3.0908 3 1 1 760 CM-1 1049. CM-1 1049 CM-1 3255,3167,3158,3151,3142,3133,3113,3058,3019, 1624,1551,1517,1504,1501,1440,1400,1324,1307,1284,1246,1185,1112,1052,1029,978, 975,943,855,829,780,610,543,441,340,294,245 BURCAT G3B3 CALC 46.77 KCAL 41.465 KCAL HF298=44. KCAL REF=WEISSMAN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 6000 K 0.55% C6H9 A 05/05 G B 81.13566 1.28337418E+01 2.50402195E-02 -8.89066578E-06 1.41988377E-09 -8.43184829E-14 1.48497750E+04 -3.82494268E+01 3.73081988E+00 3.16118987E-02 3.09371935E-05 -6.53851492E-08 2.94240980E-11 1.81904792E+04 1.30369615E+01 2.08658790E+04 C6H9 1,3-HEXADIENE-6-YL CH2=CHCH=CHCH2CH2* 1 2 5.0924 63.2282 63.8121 (CH2*)=0.29037 (CH2*CH2-)=4.1637 1 1 1 272. CM-1 1049. CM-1 2575 CM-1 3270,3246,3168,3164,3154,3146,3129,3025,2957, 1734,1686,1488,1483.1475,1360,1341,1338,1314,1239,1178,1105,1075,1055,1009,991, 964,921,871,795,665,512,456,443,385.216,188 BURCAT G3B3 CALC 68.59 KCAL 63.464 KCAL HF298=60. KCAL REF=WEISSMAN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 6000 K 0.56% C6H9 A 05/05 G B 81.13566 1.29128125E+01 2.49789213E-02 -8.89951453E-06 1.42497072E-09 -8.47614769E-14 2.59056103E+04 -3.64451228E+01 4.61356093E+00 2.58846293E-02 4.54508557E-05 -8.10845041E-08 3.54678866E-11 2.91520568E+04 1.14181789E+01 3.19361425E+04 C6H9 CYCLOHEXENYL-3 1 2 17.4563 17.4772 32.3194 3196,3187,3160,3087,3060,3052,3041,2976,2974,1533,1522,1506,1503,1467,1419, 1389,1371,1362,1283,1233,1173,1154,1147,1074,1064,1019,963,957,898,869,840,731, 685,602,515,503,431,256,187. BURCAT G3B3 CALC. 38.0 KCAL 31.422 KCAL HF298=28.6 KCAL REF=LUO CRC BDE BOOK 2006 EDITION; HF298=30. KCAL REF=WEISSMAN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 200 K 0.95% C6H9 1-CycloHexe A 05/05 G B 81.13566 1.13323277E+01 2.81990701E-02 -1.01386508E-05 1.63781300E-09 -9.80945860E-14 9.61555288E+03 -3.85483471E+01 2.16099562E+00 1.36943982E-02 9.99484967E-05 -1.44517419E-07 5.96459936E-11 1.39334953E+04 1.80484569E+01 1.58120741E+04 C6H9 CYCLO-1-PENTEN-4METHYL-4-YL CY C5H6-CH3 2 2 11.8557 26.4881 36.7726 0.5004 3 2000. CM-1 3217,3193,3091, 3047,2963,2958,2955,2943,2940,1699,1517,1508,1499,1494,1438,1390,1388,1300,1266, 1219,1152,1139,1138,1029,990,974,968,938,933,919,806,791,685,574,391,308,224,111 BURCAT G3B3 CALC 214.32 KJ 188.468 KJ CP @ 200 K 0.86 % C6H9 Cy C5H6-CH3 A 09/04 G B 81.13566 1.23587689E+01 2.70420128E-02 -9.77062449E-06 1.58360669E-09 -9.50683666E-14 1.61870653E+04 -4.32405993E+01 3.86577624E+00 7.70961470E-03 1.11177443E-04 -1.54635897E-07 6.30017592E-11 2.04657451E+04 1.05842411E+01 2.26673947E+04 C6H9 4-METHENYL-1-CYCLOPENTENE CY-C5H7-CH2* CH(#1)/CH2/CH(/CH2(.))/CH2/CH//1 2 2 12.3043 25.1118 34.8771 048178 2 1500 CM-1 3254,3212,3188,3158,3066,3063,3016(2),2930,1702,1525,1518, 1486,1386,1369,1323,1309,1297,1198,1167,1147,1141,1114,1036,992,983,971,931,890, 833,771,712,579,514,404,394,320,103.3 BURCAT G3B3 CALC 241.534 KJ 215.731 HF298=47.58 KCAL REF=THERGAS; HF298=49.95 KCAL REF=THERM CP @ 200 K 0.87% C6H9 Cy C5H7-CH2 A 09/04 G B 81.13566 1.28004531E+01 2.62432567E-02 -9.38824650E-06 1.51151443E-09 -9.03196262E-14 1.94773825E+04 -4.50030753E+01 2.25978996E+00 2.10480383E-02 8.16756034E-05 -1.28838961E-07 5.49321877E-11 2.38441556E+04 1.71670712E+01 2.59463545E+04 C6H9 1-CYCLOPENTENE-3-METHENYL 1-C5H7-3-CH2* 1 2 12.3328 25.5338 34.4046 0.2867 2 280. CM-1 3262, 3215,3190,3160,3116,3071,3057,3016,2998,1694,1529,1512,1487,1392,1357,1329,1327, 1291,1234,1183,1150,1118,1077,1051,987,968,950,926,861,822,758,742,589,499,494, 330,283,122 BURCAT G3B3 CALC . 237.97 KJ 212.46 KJ CP @ 200 K 0.90% C6H9 1-C5H7-3-CH2 A 04/05 G B 81.13566 1.18634484E+01 2.70294846E-02 -9.65911211E-06 1.55394507E-09 -9.28041069E-14 1.93825470E+04 -3.85521731E+01 3.57987649E+00 1.12979205E-02 1.00236207E-04 -1.44017416E-07 5.95983742E-11 2.33547327E+04 1.30536118E+01 2.55533423E+04 C6H9 1-METHENYL-1-CYCLOPENTENE CY-C5H7-CH2* CALCULATED USING THERGAS CH2(#1)/CH2/C(/CH2(.))//CH/CH2/1 29.85 KCAL THERM HF298=35.17 KCAL C6H9-1 S 8/01 G F 81.13746 0.13077980E+02 0.24417660E-01 -0.76107300E-05 0.11419440E-08 -0.67470450E-13 0.81911070E+04 -0.46905720E+02 -0.59623810E+01 0.70753750E-01 -0.46027670E-04 0.13313790E-07 -0.11235350E-11 0.14037320E+05 0.53699530E+02 1.50210143E+04 C6H9I 3-IODO-1-CYCLOHEXENE 1 1 19.24485 120.81473 133.6664 3176,3144,3106,3087,3071,3049,3045,3024,2999,1695,1513,1507, 1492,1426,1384,1381,1377,1348,1294,1262,1224,1184,1150,1106,1066,1053,1001,995, 930,906,878,829,739,717,577,524,458,324,268,200,190,86.2 B3LYP/6-311G BURCAT VERY ROUGH ESTIMATE 16.5+/-5. KCAL HF298=16.13 KCAL REF=PM3; HF298=16.68 REF=THERGAS-BENSON EST CP @ 200 K 0.78% C6H9I CyHexene3-I A 08/05 G B 208.04013 1.37186171E+01 2.88259443E-02 -1.03831858E-05 1.67941393E-09 -1.00674506E-13 1.28492265E+03 -4.68652571E+01 3.97475016E+00 1.42793424E-02 1.03555742E-04 -1.49989737E-07 6.19200179E-11 5.83559728E+03 1.30713396E+01 8.30307499E+03 C6H10 1,3-HEXADIENE 1 1 5.4844 65.1013 65.7673 (CH3)=0.52230 (C2H5)=4.59592 3 1 1 1025 CM-1 994 CM-1 980. CM-1 3245,3163,3151,3139,3131,3122,3114,3069,3047,3016,1737,1689, 1537,1527,1510,1476,1436,1377,1345,1340,1318,1283,1222,1135,1098,1055,1038,990, 959,919,917,872,793,664,500,448,384,262,195 . XUEDONG IJQC 69,(1998)] V(3) BURCAT G3B3 CALC. 84.568 KJ 58.377+/-8 KJ HF298=13.4 KCAL REF=WEISMANN & BENSON PROG ENERGY COMB. SCI 15,(1989),273 CP @ 6000 K 0.56% C6H10 1,3-Hexadien A 09/05 G B 82.14360 1.22036500E+01 2.83718594E-02 -1.01536016E-05 1.62760437E-09 -9.68053329E-14 9.92055464E+02 -3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05 -8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03 C6H10 CYCLOHEXENE 2 2 10.71E-114 3040 2940,2916,2865,2839,1660,1460,1445,1353,1343(2),1240,1222,1140(2),1095,1068,966, 905,812,657,520,392,276,3078,2960,2890,2878,2858,1455,1450,1325,1269,1215,1039, 1009,919,877,719,638,450,165 -4.6 KJ CP @ 1300 K 0.65%; @200 K ***1.06%*** C6H10,cyclo- g 1/93 G B 82.14360 1.17732584E+01 3.09483545E-02 -1.12347470E-05 1.82632297E-09 -1.09855802E-13 -7.20259047E+03 -4.26551390E+01 2.36636823E+00 1.06805227E-02 1.18223934E-04 -1.65681286E-07 6.76137946E-11 -2.48250573E+03 1.67688051E+01 -5.53249680E+02 C6H10 4-METHYL-1-CYCLOPENTENE CH3-C5H7 1 1 12.5123 26.4939 35.8841 0.512363 3 2400 CM-1 3212.5,3187.3103.6(2),3065, 3059,3038,3030,3001(2),1702,1532,1528,1524,1517,1440,1392(2),1350,1325,1312, 1251,1179,1159,1142,1119,1074,999,983,972,944,931,913,822,777,708,576,425,396, 315,254 BURCAT G3B3 CALC 2.022 KCAL 3.58 KCAL HF298=2.27 KCAL REF=THERGAS CP @ 200 K 0.91% C6H10 Cy C5H7-CH A 09/04 G B 82.14360 1.17597909E+01 3.02653241E-02 -1.09337044E-05 1.77193386E-09 -1.06366036E-13 -5.56308227E+03 -4.24415838E+01 2.77310355E+00 9.17838384E-03 1.17713565E-04 -1.62911323E-07 6.60032485E-11 -9.66456768E+02 1.47665739E+01 1.01750410E+03 C6H11 1-HEXENE-6-YL CH2=CHCH2CH2CH2CH2* 1 2 13.7894 58.7630 60.6715 (CH2*)=0.2900 (*CH2CH2-)=5.0872 1 1 1 1 257. 1200 CM-1 1049. CM-1 1200. CM-1 3258,3233,3159,3155,3133,3081,3057,3044,3028,3017,2940,1733,1528,1511,1498, 1487,1476,1403,1384,1343,1330,1316,1247,1213,1191,1097,1053,1044,1035,972,939, 936,895,825,774,642,496,439,427,316,225 BURCAT G3B3 CALC 45.62 KCAL 38.839+/-1.9 KCAL HF298=39.3 KCAL NIST 94 EST CP @ 200 K 0.65% C6H11 1ene-6-yl A 07/05 G B 83.15154 1.34689347E+01 2.93407723E-02 -1.05597833E-05 1.69865803E-09 -1.01266746E-13 1.29566669E+04 -3.78640667E+01 5.35649510E+00 1.95201537E-02 7.89832938E-05 -1.21172346E-07 5.11597188E-11 1.65972774E+04 1.13655159E+01 1.95444321E+04 C6H11 2-HEXENE-6-YL CH3CH=CHCH2CH2CH2* 1 2 5.3638 67.8736 68.8831 (*CH2-)=0.288 (CH3)=0.51556 (*C2H4-)=4.809 1 3 1 1049 257. 780. CM-1 1200. CM-1 1049. CM-1 3260,3162,3138, 3123,3112,3074.5(2),3050,3029,3010,2934,1760,1523,1516,1510,1500,1486,1442,1398, 1362,1346,1310,1303,1216,1143,1100,1093,1080,1073,1014,992,927,884,781,751,539, 456,389,314,284,215 BURCAT G3B3 CALC 43.47 KCAL 36.774+/-1.9 KCAL HF298=36.4 KCAL REF=NIST 94 CP @ 6000 K 0.58% C6H11 2-ene-6-yl A 07/05 G B 83.15154 1.27605793E+01 3.01168355E-02 -1.08197236E-05 1.73977051E-09 -1.03692791E-13 1.22100274E+04 -3.54020393E+01 6.23788522E+00 1.86370994E-02 7.02342856E-05 -1.04621010E-07 4.32055091E-11 1.53829414E+04 5.23415999E+00 1.85052897E+04 C6H11 RAD TRANS-3-HEXENE-6-YL CH3CH2CH=CHCH2CH2* 1 2 8.4509 60.7525 64.3746 (CH3)=0.5226 (CH2*)=0.29068 (*CH2-CH2-)=4.25007 (CH3CH2-)=4.62347 3 1 1 1 1773.CM-1 257. CM-1 1049. CM-1 1049. CM-1 3267,3165,3140,3124,3120,3111, 3067,3046,3022,3018,2952,1761,1537,1528,1511,1488,1483,1436,1391,1362,1341,1330, 1292,1227,1148,1113,1097,1083,1033,1012,997,915,840,800,780,502,461,407.5,270, 202 BURCAT G3B3 CALC 43.78 KCAL 36.936+/-1.9 KCAL HF298=34. KCAL REF=WEISMAN & BENSON PROG ENERG COMB. SCI 15,(1989),273. CP @ 6000 K 0.57% C6H11 3-ene-6yl A 07/05 G B 83.15154 1.33625885E+01 2.96436808E-02 -1.06633691E-05 1.71602022E-09 -1.02335391E-13 1.20158790E+04 -3.93326138E+01 5.59157708E+00 1.95048737E-02 7.53690243E-05 -1.14012165E-07 4.75032751E-11 1.55897538E+04 8.14490073E+00 1.85868108E+04 C6H11 2-METHYLENE-1-PENTEN RADICAL CH2=C(CH2*)C3H7 1 2 11.4324 45.6146 51.6488 (CH3)=0.51462 (CH2*)=0.28542 (C2H5-)=4.6966 3 1 1 1 1773. CM-1 257. CM-1 1049. CM-1 1049. CM-1 3255,3253,3169,3162, 3112,3108,30833061,3044,3040,3034,1556,1540,1529,1526,1515(2),1440,1405,1388, 1377,1331,1314,1258,1122,1099,1060,1049,994,924,886,869,794,759,753,592,556, 546.5,455,405.5,323 BURCAT G3B3 CALC 29.95 KCAL 22.788+/-1.9 KCAL HF298=22.3 KCAL REF=NIST 94 CP @ 200 K & 6000 K 0.58% C6H11 1-ene2M-YL A 07/05 G B 83.15154 1.35236225E+01 2.93883533E-02 -1.05716798E-05 1.70239749E-09 -1.01591371E-13 4.80822757E+03 -4.14343179E+01 3.00563392E+00 3.26389745E-02 5.08487031E-05 -9.38814873E-08 4.13292780E-11 8.83724196E+03 1.87641384E+01 1.14673014E+04 C6H11 2-METHYL-1-PENTENE-5-YL RADICAL CH2=C(CH3)C3H6* ESTIMATED TO 1500 K USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 35.8 KCAL CP @ 500 K 0.38% C6H11 2M-1ENE-5YL T 11/95 G E 83.15334 0.14332084E+02 0.29125927E-01 -0.10865216E-04 0.19028973E-08 -0.12681084E-12 0.11021737E+05 -0.46268468E+02 0.28792433E+01 0.40613348E-01 0.24127870E-04 -0.61187151E-07 0.27837372E-10 0.15246181E+05 0.17899962E+02 0.18015157E+05 C6H11 2-METHYLENE-2-PENTENE TRANS RADICAL CH3C(CH2*)=CHC2H5 1 2 12.1120 44.4186 50.9203 (CH3)=0.51453 (CH3)=0.5217 (CH2*)=0.28374 (C2H5)=4.7706 3 3 1 1 1049. CM-1 18. CM-1 1129 CM-1 257 CM-1 3262,3178,3149,3126,3122,3114, 3104,3090,3046(2),3014,1561,1539,1527,1525,1523,1519,1493,1439,1432,1365,1355, 1308,1278,1152,1117,1074,1069,1021,996,921,863,773,764,737,552,514,488,430,361, 310 BURCAT G3B3 VROT BY BENSON 28.95 KCAL 21.713+/-1.9 KCAL HF298=19.4 KCAL REF=NIST 94 CP @ 6000 K 0.57% C6H11 2M-YL-2ENE A 06/05 G B 83.15154 1.22192185E+01 3.04565109E-02 -1.08745741E-05 1.74508562E-09 -1.03950204E-13 4.69640353E+03 -3.50603370E+01 3.63027734E+00 2.78605250E-02 5.48191213E-05 -9.22108921E-08 3.93432592E-11 8.28499175E+03 1.54759619E+01 1.09263435E+04 C6H11 2-METHYL-2-PENTENE-5-YL RADICAL CH3C(CH3)=CHC2H4* ESTIMATED TO 1500 K USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 33.9 KCAL WARNING ATTEMPTS TO CALCULATE G3B3 ENDED UP IN TRANSITION STATES SPECIES CP @ 1500 K 0.36% C6H11 2M-2ENE-5YL T 11/95 G E 83.15334 0.12977914E+02 0.30699396E-01 -0.11544244E-04 0.20325566E-08 -0.13596284E-12 0.10444175E+05 -0.39319934E+02 0.50011464E+01 0.18999758E-01 0.79270344E-04 -0.11764308E-06 0.48290683E-10 0.14232811E+05 0.98591862E+01 0.17059045E+05 C6H11 2-METHYL-2-PENTENE-4-YL RADICAL (CH3)2C=CHCH*CH3 1 2 11.2847 46.9367 56.6688 (CH3)=0.515754 (CH3)=0.513094 3 3 778 419. CM-1 (3 3174,3140,3124,3113,3107,3048,3045, 3037,3014,3010,3002,1558,1543,1516,1513,1508,1505,1497,1448,1443,1435,1428,1359, 1273,1233,1116,1081,1064,1039,1011,980,948,936,819,733,524,425,401,346,238,198 BURCAT G3B3 V(3) BENSON'S FORMULA 24.27 KCAL 17.426+/-1.9 KCAL SIGMA(TOTAL)=27 HF298=13.9 KCAL REF=NIST 94 CP @ 6000 K 0.64% C6H11 2M-2ene4yl A 06/05 G B 83.15154 1.15464940E+01 3.22525680E-02 -1.17193892E-05 1.89817435E-09 -1.13683723E-13 2.75708577E+03 -3.24744443E+01 7.15573896E+00 1.34674499E-02 7.38540091E-05 -9.94466642E-08 3.88336296E-11 5.56268067E+03 -2.10097996E+00 8.76905362E+03 C6H11 2-METHYL-4-PENTENE-3-YL RADICAL (CH3)2CHCH*CH=CH2 1 2 14.2398 41.2367 45.2456 (CH3)=0.5194 3 1 1 1006. 2000. CM-1 1868. CM-1 (3 BURCAT G3B3 CALC V(3) BENSON'S FORMULA 28.66 KCAL 21.805+/-1.9 KCAL SIGMA(TOTAL)=9 HF298=18.1 KCAL REF=NIST 94 CP @ 6000 0.54% C6H11 2M-4en3yl A 06/05 G B 83.15154 1.56644556E+01 2.83277423E-02 -1.01656596E-05 1.63515295E-09 -9.75533048E-14 3.58552903E+03 -5.45844939E+01 3.41120809E+00 3.77072862E-02 4.07702069E-05 -8.40649398E-08 3.75403765E-11 8.06781961E+03 1.43676791E+01 1.09726394E+04 C6H11 2-METHYL-1-PENTENE-4-YL RADICAL CH2=C(CH3)CH2CH*CH3 1 2 11.9228 45.0639 52.0795 (CH3)=0.51259 (CH3)=0.52065 (CH3CH*-)=4.53597 3 3 2 1 318. CM-1 879 CM-1 1049. CM-1 7320. CM-1 (3 3231,3172, 3155,3127,3081,3048,3032,3003,2958,2949,1738,1527,1516,1508,1504,1492,1470, 1437.5(2),1414,1324,1304,1207,1149,1129,1075,1051,1003,993,926,918,899,824,725, 538,459,447,385,330,206 BURCAT G3B3 CALC V(3) BENSON'S FORMULA 39.63 KCAL 32.723+/-1.9 KCAL SIGMA(TOTAL)=9 HF298=32.4 KCAL REF=NIST 94 CP @ 6000 K 0.58% C6H11 1en-2M4yl A 06/05 G B 83.15154 1.21446028E+01 3.14688351E-02 -1.13442729E-05 1.82084771E-09 -1.08228214E-13 1.02900824E+04 -3.43984793E+01 5.47596358E+00 2.16998362E-02 6.37297729E-05 -9.68447154E-08 3.99209272E-11 1.34790988E+04 6.78005637E+00 1.64667590E+04 C6H11 CYCLOHEXYL RADICAL 2 2 18.6303 19.4845 34.0506 3181,3078,3073,3069,3063(2),3032(2),3017,2920,2914,1532,1519,1517,1502,1498, 1412,1407,1399,1377,1363,1357,1307,1296,1268,1166,1138,1123,1106,1064,1039,1023, 935,881,878,861,812,789,611,459,437,385,331,215,177 BURCAT G3B3 CALC 18.126+/-1.9 KCAL HF298=18.0 KCAL REF=TSANG "SHOCK TUBES IN CHEMISTRY EDITED A. LIFSHITZ 1981; HF298=16.3+/-1.7 KCAL REF=NIST 94 CP @ 200 K 0.90% AND @ 1300 K ).64% C6H11 Cyclohexyl A 06/05 G B 83.15154 1.12404984E+01 3.36561705E-02 -1.21056416E-05 1.95588984E-09 -1.17152247E-13 2.56382321E+03 -3.94448686E+01 3.79371262E+00 4.21885696E-03 1.33519603E-04 -1.78159024E-07 7.12566162E-11 6.94149226E+03 1.08152587E+01 9.12130528E+03 C6H11I IODOCYCLOHEXANE 1 1 19.71313 127.8641 142.37162 3103,3086,3079,3065,3060,3059,3037,3035,3017,3013,3009,1521,1508,1502(2), 1498,1393,1390,1384,1374,1369,1339,1304,1295,1290,1208.6(2),1123,1103,1088,1065, 1034,1003,932,892,891,852,808,798,649,488,440,416,311,229,210,190,112 PEDLEY NAYLOR & KIRBY 1986 -11.926 KJ -50.0+/-4.7 KJ HF298=-14.1 KCAL REF=NIST 94.; HF298=-6.63 KCAL REF=PM3 CP @ 200 K 0.79% C6H11I A 08/05 G B 210.05601 1.35564987E+01 3.43152462E-02 -1.23552838E-05 1.99766653E-09 -1.19717263E-13 -1.34081288E+04 -4.75544759E+01 4.95588995E+00 6.24026007E-03 1.36950270E-04 -1.85303576E-07 7.45515658E-11 -8.64749115E+03 9.04456000E+00 -6.01358348E+03 C6H12 TRANS-HEXENE-3 C2H5CH=CHC2H5 2 1 6.2922 67.4988 69.3795 (CH3)=0.5218 (C2H5)=4.7098 3 2 1200. 830. 3126,3120(2),3118,3111(2),3066.6(2),3045(2), 3017(2),1754,1537(2),1527.5(2),1511.5(2),1434(2),1402,1354,1344,1337,1301,1280, 1198,1125,1097.5(2),1052,1016(2),913(2),841,802,761,484,470,328,321,240 BURCAT G3B3 CALC. -12.053 KCAL HF298=-12.7 KCAL REF=WEISSMAN & BENSON 1989; HF298(SOL)=19.72+/-0.3 KCAL REF=WIBERG & WASSERMAN JACS 103, (1981),6563 CP @ 6000 K 0.61% C6H12 trans 3-HE A 03/05 G B 84.15948 1.22026584E+01 3.33112698E-02 -1.19842937E-05 1.92997393E-09 -1.15175007E-13 -1.24462369E+04 -3.80004425E+01 5.32120633E+00 2.06273139E-02 7.37584289E-05 -1.08945044E-07 4.45825285E-11 -9.02450060E+03 5.13145237E+00 -6.06376082E+03 C6H12 1-HEXENE TRC 4/87 DATA EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. -11.06 -41.95 KJ HF298(LIQ)=-82.13+/-0.84 KJ REF=JACS 1981 CP @ 20 K 0.68% C6H12,1-hexene P 4/87 G C 84.15948 1.60616093E+01 2.75650562E-02 -9.32973368E-06 1.49349013E-09 -8.98810268E-14 -1.28042951E+04 -5.69925586E+01 7.31509054E+00 3.71150329E-03 1.27250318E-04 -1.71556964E-07 6.89805935E-11 -8.20916507E+03 -5.94354365E-01 -5.04539654E+03 C6H12 2-METHYL-1-PENTEN EXTRAPOLATED FROM STULL WESTRUM & SINKE 1987 CORRECTION USING WILHOIT'S POLYNOMIALS -14.19 KCAL H @ 300 K 7.2% C6H12 2MP-1en T 11/95 G B 84.16128 0.12620641E+02 0.34649597E-01 -0.13383899E-04 0.24131627E-08 -0.16477558E-12 -0.13612080E+05 -0.38598787E+02 0.10315879E+01 0.57920573E-01 -0.20275943E-04 -0.90784811E-08 0.65369897E-11 -0.98286087E+04 0.23785709E+02 -0.71406445E+04 C6H12 2-METHYL-2-PENTEN EXTRAPOLATED FROM STULL WESTRUM & SINKE 1987 CORRECTION USING WILHOIT'S POLYNOMIALS -15.98 KCAL H @ 300 K 7.2% C6H12 2MP-2en T 11/95 G B 84.16128 0.12088676E+02 0.34068725E-01 -0.12394277E-04 0.21676186E-08 -0.14583479E-12 -0.14418698E+05 -0.36076756E+02 -0.47423428E+00 0.58156280E-01 -0.13393809E-04 -0.20423535E-07 0.11920207E-10 -0.10331807E+05 0.31630843E+02 -0.80414023E+04 C6H12 4-METHYL-2-PENTEN CIS(Z) EXTRAPOLATED FROM STULL WESTRUM & SINKE 1987 CORRECTION USING WILHOIT'S POLYNOMIALS -13.73 KCAL H @ 300 K 8.6% C6H12 4MP-2en T 5/96 G B 84.16128 0.13429190E+02 0.33252141E-01 -0.12845171E-04 0.23193196E-08 -0.15851939E-12 -0.13800258E+05 -0.44366460E+02 0.39826011E+01 0.33553100E-01 0.43946883E-04 -0.79076359E-07 0.33590735E-10 -0.98357639E+04 0.10885860E+02 -0.69091648E+04 C6H12 4-METHYL-2-PENTEN TRANS EXTRAPOLATED FROM STULL WESTRUM & SINKE 1987 CORRECTION USING WILHOIT'S POLYNOMIALS -14.69 KCAL H @ 300 K 4.3% C6H12 4MP-2en T 11/95 G B 84.16128 0.12531029E+02 0.34618444E-01 -0.13221262E-04 0.23625501E-08 -0.16027053E-12 -0.13640433E+05 -0.39312583E+02 0.13269297E+01 0.63390645E-01 -0.39908762E-04 0.12904041E-07 -0.15823617E-11 -0.10277554E+05 0.19495838E+02 -0.73922528E+04 C6H12 CYCLOHEXANE 6 4 1 1925. 13350. 2936,2853,1465,1158,802,384, 1380,1150,1100,1350,1100,2914,2863,1457,1039,522,2924(2),2895(2),1445(2), 1347(2),1268(2),1029(2),785(2),427(2),2934(2),2863(2),1457(2),1346(2),1260(2), 906(2),862(2),241(2) ( DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 -83.7 KJ -123.3 KJ HF298=-122.383+/-0.67 KJ REF=ATCT A CP @ 200 K 0.98% C6H12,cyclo- g 6/90 G B 84.15948 1.32145970E+01 3.58243434E-02 -1.32110852E-05 2.17202521E-09 -1.31730622E-13 -2.28092102E+04 -5.53518322E+01 4.04357527E+00 -6.19608335E-03 1.76622274E-04 -2.22968474E-07 8.63668578E-11 -1.69203544E+04 8.52527441E+00 -1.48294969E+04 N-C6H13 N-HEXYL RADICAL TRC 10/83 DATA TO 3000K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS TO 5000K. 57.48 KJ 25.1 KJ CP @ 400 K 0.67% C6H13 n-hexyl P 10/83 G C 85.16742 1.39163141E+01 3.48510892E-02 -1.26898935E-05 2.07144196E-09 -1.24756674E-13 -4.01785625E+03 -4.33071846E+01 8.76348959E+00 2.16244832E-03 1.31674686E-04 -1.73828247E-07 6.92518175E-11 -5.42630596E+02 -5.91729689E+00 3.01881891E+03 2-C6H13 2-HEXYL RADICAL CH3CH*CH2CH2CH2CH3 1 2 5.3311 74.0192 74.4199 (CH3)=0.5191 (CH3CH*-)=4.9974 (CH3CH2-)=4.44475 (CH3CH*CH2-)=5.88152 3 1 1 1 778 CM-1 1200 CM-1 1200 1200 CM-1 BURCAT G3B3 CALC 14.65 KCAL 6.73+/-1.9 KCAL HF298=5.8 KCAL REF=NIST 94; HF298=7.0 KCAL REF=LIEBMANN JPCRD SUPL. 1988 CP @ 1500 K 0.4% C6H13 2-Hexyl A 07/05 G B 85.16742 1.41986473E+01 3.46787125E-02 -1.25515738E-05 2.02767674E-09 -1.21224274E-13 -3.68102477E+03 -4.23012097E+01 7.58145549E+00 1.89615514E-02 8.16571755E-05 -1.18091545E-07 4.81236008E-11 -2.27328454E+02 5.28216352E-05 3.38664816E+03 C6H13 2-METHYL-PENTANE-1YL RADICAL *CH2CH(CH3)C3H7 1 2 15.0104 42.0846 46.7173 (CH3)=0.5283 (*CH2-)=0.2881 (C2H5-)=4.9539 3 1 1 1 780. 525. CM-1 1200. 1500. CM-1 3254, 3157,3119,3113,3108(2),3068,3057,3046,3043,3036,3019,2923,1542,1534,1533,1527, 1520,1510,1488,1443,1433,1403,1398,1359,1333,1291.5,1270,1199,1184,1114,1085, 1062,1012,972,936,904,851,838,740,517,472,401,384.5,333,285 BURCAT G3B3 CALC. 16.92 KCAL HF298=7.0 KCAL REF=NIST 94 CP @ 6000 K 0.59% C6H13 2M-1yl A 07/05 G B 85.16742 1.36085138E+01 3.39146566E-02 -1.21614746E-05 1.95675271E-09 -1.16757847E-13 -2.56836652E+03 -4.22106248E+01 6.32753023E+00 2.29432563E-02 7.00368709E-05 -1.05250882E-07 4.31449156E-11 9.48442814E+02 2.87731563E+00 4.28589634E+03 C6H13 2-METHYL-PENTANE-5YL RADICAL CH3CH(CH3)C2H4CH2* 1 2 12.2796 48.6781 55.8408 (CH3)=0.5191 (CH2*)=0.32193 (*CH2CH2-)=4.4635 (*CH2CH2CH2-)=5.6854 3 1 1 1 780 CM-1 257. CM-1 1200. CM-1 1200. CM-1 3258,3160,3117,3108,3104,3098,3063,3043,3041,3035,3019,3002,2923,1541,3019, 3002,2923,1541,1536,1528,1521,1516,1499,1488,1448,1429,1416,1389,1371,1326,1312, 1243,1207,1176,1129,1092,1059,999,975,940,936,896,818,750,477,445,434,379,323, 256 BURCAT G3B3 CALC 16.115 KCAL 7.736+/-1.9 KCAL HF298=7.8 KCAL REF=NIST 94 CP @ 6000 K 0.59% C6H13 2M-5yl A 07/05 G B 85.16742 1.30255399E+01 3.46052579E-02 -1.24155454E-05 1.99658702E-09 -1.19050622E-13 -2.77515469E+03 -3.72134757E+01 6.60629923E+00 1.98623693E-02 7.69757749E-05 -1.11917751E-07 4.55660959E-11 5.59978604E+02 3.72645563E+00 3.89288413E+03 C6H13 2-METHYL, 4-PENTYL (SECONDARY) RADICAL (CH3)2CHCH2CH*CH3 1 2 12.2796 48.6781 55.8408 (CH3)=0.5191 (CH3CH*-)=4.9974 (CH3CH*CH2-)=4.44475 3 1 1 778. CM-1 1200 CM-1 1200. CM-1 3157,3116,3108,3102(2), 3097,3047,3039,3034,3013,2998,2955,2918,1539,1533,1525,1518,1516,1506,1494,1448, 1439,1429,1424,1382,1378,1305,1255,1204,1195,1149,1123,1068,1002,978,973,941, 906,870,815,457,441,430,370,321,256 BURCAT G3B3 CALC 4.8+/-1.9 KCAL HF298=3.5 KCAL REF=NIST 94 CP @ 6000 K 0.60% C6H13 2M-4yl A 07/05 G B 85.16742 1.30098703E+01 3.47425832E-02 -1.24788818E-05 2.00755656E-09 -1.19720967E-13 -4.20396046E+03 -3.83895964E+01 6.32479866E+00 2.55005418E-02 5.87383483E-05 -9.03289388E-08 3.69266574E-11 -9.62096601E+02 2.93990634E+00 2.41493678E+03 C6H13 2-METHYL, 2-PENTYL (TERTIARY) RADICAL (CH3)2C*CH2CH2CH3 (EXT)=1 2 13.2158 49.1410 56.4702 (CH3)=0.51728 (C2H5-)=5.2773 3 1 1 780 CM-1 1200. CM-1 1200. CM-1 3110,3106,3095,3093,3070, 3044,3040.5(3),3036,2989,2953,2946,1538,1527.5(2),1521,1515,1509,1505,1499,1445, 1438,1428,1391,1364,1336,1320,1290,1251,1104,1082,1047,1041,1011,992,958,885, 881,781,750,444,384,331.5,292.5,237 BURCAT G3B3 CALC. 12.47 KCAL 4.1+/-1.9 KCAL HF298=2.2 KCAL REF=NIST 94 CP @ 6000 K 0.61% C6H13 2-M-2yl A 07/05 G B 85.16742 1.27183265E+01 3.50419951E-02 -1.26214954E-05 2.03554638E-09 -1.21626246E-13 -4.50680272E+03 -3.66810455E+01 7.00863829E+00 1.91966023E-02 7.32824258E-05 -1.04058649E-07 4.16237288E-11 -1.33458073E+03 5.81908346E-01 2.06973015E+03 C6H14 LIQUID N-HEXANE DATA TAKEN FROM TRC 4/85 -47.481 KCAL HF298=-198.353+/-0.48 REF=ATCT A CP @ 230 K 0.06% C6H14(L) n-hexa P 4/85 C B 86.17536 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.23581200E+01 -1.55919703E-01 6.05367043E-04 -5.71237410E-07 -1.30759900E-10 -3.07686562E+04 -1.23866466E+02 -2.38931699E+04 C6H14 N-HEXANE 18 -130.02 KJ -166.92 KJ HF298=-166.805+/-0.48 KJ REF=ATCT A CP @ 200 K 0.69 % C6H14,n-hexane g 6/01 G C 86.17536 1.95158086E+01 2.67753942E-02 -7.49783741E-06 1.19510646E-09 -7.51957473E-14 -2.94362466E+04 -7.74895497E+01 9.87121167E+00 -9.36699002E-03 1.69887865E-04 -2.15019520E-07 8.45407091E-11 -2.37185495E+04 -1.24999353E+01 -2.00757471E+04 C6H14 2-METHYLPENTANE TRC 1985 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. CP @ 1400 K 0.58 % HF298=- H14C6 T 12/91 G C 86.17716 0.13108042E+02 0.39278025E-01 -0.14080404E-04 0.24208876E-08 -0.16060487E-12 -0.28005811E+05 -0.43334246E+02 -0.18831303E+00 0.62825959E-01 -0.96052544E-05 -0.26183767E-07 0.13717321E-10 -0.23599561E+05 0.28793617E+02 -0.20993420E+05 C6H14 3-METHYLPENTANE TRC 1985 DATA EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.44% HF298=- C6H14 3MP T 12/91 G C 86.17716 0.11469782E+02 0.42180865E-01 -0.15849621E-04 0.28068586E-08 -0.18972023E-12 -0.27169579E+05 -0.34201883E+02 0.25431966E+00 0.58351247E-01 -0.40723274E-07 -0.34483028E-07 0.16336350E-10 -0.23291682E+05 0.27495401E+02 -0.20683119E+05 C6H14 2,2-DIMETHYLBUTANE TRC 1985 DATA EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. CP @ 1500 0.36% HF298=- C6H14 2,2-DMB T 12/91 G C 86.17716 0.96971555E+01 0.46148235E-01 -0.16623012E-04 0.28333468E-08 -0.18611414E-12 -0.28192059E+05 -0.27863620E+02 0.64064618E+00 0.56146894E-01 0.55680943E-05 -0.37647313E-07 0.17161290E-10 -0.24881231E+05 0.22759020E+02 -0.22211772E+05 C6H14 2,3-DIMETHYLBUTANE TRC 1985 DATA EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. CP @ 1300 K 0.64 % HF298=- C6H14 2,3-DMB T 12/91 G C 86.17716 0.11052547E+02 0.42967887E-01 -0.15547966E-04 0.26700033E-08 -0.17650517E-12 -0.27635374E+05 -0.34063265E+02 -0.24903827E+01 0.76732667E-01 -0.44086761E-04 0.11461954E-07 -0.65151136E-12 -0.23564889E+05 0.37180699E+02 -0.21264031E+05 C6N6O6 BENZOTRIFUROXAN (BTF) 3 0.15716 0.07858 86(2),104,164, 183(2),276(2),312,372(2), GONG, XIAO & DONG CHINEESE J. STRUCT. CHEM. 18,(1999),124-130 NO GASEOUS HEAT OF FORMATION AVAILABLE HF298(SOLID) ROUSE J. CHEM. ENG. DATA, 21,(1976),16-20. . CP @ 1300 K 0.53 % BENZOTRIFUROXAN T 8/99 G D 252.10284 3.25028258E+01 1.96519737E-02 -7.62353333E-06 1.29360949E-09 -8.01216134E-14 -1.33442030E+04 -1.47193860E+02 -8.43434844E-01 1.03343605E-01 -6.42039528E-05 -7.99732470E-09 1.54458617E-11 -3.76608113E+03 2.69680087E+01 0.00000000E+00 C7 LINEAR 2 1 0.030613 2154,1547,549,2138,1898,1077, 496(2),190(2),708(2),293(2),80(2) VAN-ORDEN SAYKALLY CHEM. REV. 98,(1998), 2313 . CP @ 1300 K 0.47% C7 linear A 09/04 G B 84.07490 1.26083266E+01 6.67144456E-03 -2.52621952E-06 4.22093703E-10 -2.58706421E-14 1.54955065E+05 -3.71489229E+01 3.38696683E+00 4.56108600E-02 -7.47844134E-05 6.56305567E-08 -2.26941954E-11 1.57024331E+05 7.67058229E+00 1.59519683E+05 C7F16 PERFLUOROHEPTANE 18 DOMALSKI & HEARING JCPRD 22 (1993) P. 1059 . -3383.60 KJ CP @ 1400 K 0.2% C7F16 T 12/94 G D 388.05145 0.49255494E+02 0.15917852E-01 -0.66760164E-05 0.12359725E-08 -0.84204573E-13 -0.42550985E+06 -0.20796807E+03 -0.31954899E+01 0.18606616E+00 -0.21215520E-03 0.11047553E-06 -0.21600066E-10 -0.41264667E+06 0.55907556E+02 -0.40699560E+06 C7H4 TRIETHYNYLMETHANE CH(CCH)3 3 1 30.2417 30.24999 56.7183 3150,3148(2),2880,2232,2223(2),1266(2),995(2),967,960(2),955, 946(2),921,669,638(2),486,477(2),287,223(2) PM3 NIST 94 EST 161.6 KCAL CP @ 200 K & 6000 K 0.50% C7H4 CH(CCH)3 T 08/02 G B 88.10666 1.29422979E+01 1.62480659E-02 -5.88121491E-06 9.54331104E-10 -5.73366914E-14 7.57321451E+04 -4.32325986E+01 -5.84080437E-01 5.22529624E-02 -3.19358974E-05 -3.67937454E-09 8.15253334E-12 7.94574218E+04 2.67188586E+01 8.13198132E+04 PHENYL-CN (BENZONITRILE) DATA FROM STULL WESTRUM & SINKE EXTRAPOLATED TO 5000K USING WILHOIT'S POLYNOMIALS. 52.3 KCAL CP @ 1200 K 0.31% C7H5N T 3/93 G B 103.12344 0.13986349E+02 0.21028565E-01 -0.74936815E-05 0.12924836E-08 -0.86479352E-13 0.19941209E+05 -0.50121316E+02 -0.30769054E+01 0.68729237E-01 -0.53234449E-04 0.16528583E-07 -0.21922909E-12 0.24618574E+05 0.37871666E+02 0.26318232E+05 C7H5(NO2)3 TNT TRI-NITRO-TOLUENE SOLID CP 290-345 YIN,ZIRU,GANGHE, CHENGYUN 17TH INTERNAT. PYROTECH. SEMINAR 1991 VOL 1, 515-521 S298 ROUSE J. CHEM. ENG. DATA 21 (1976),16-20 -15.1+/-1.2 KCAL CP @ 340 K **1.7 %** TNT Solid Yin HF 298 S D 227.13332 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.76323267E+03 -6.62925737E+01 3.45483562E-01 -7.95964538E-04 6.85394484E-07 -2.83973511E+05 -1.70349206E+04 -7.59857165E+03 C7H5(NO2)3 TNT TRI-NITRO-TOLUENE SIMNO=2 1 151.9571 161.4057 305.6182 (CH3)=0.51666 2 2 3 3.11 KCAL 7 3.5 KCAL 3273(2),3192,3160,3091,1678(2),1649,1635,1616,1517,1501,1486,1443,1434, 1407,1397,1394,1362,1225(2),1189,1105,1064,1056,959.5(2),950,918,836,803,783, 780,743,736,712,666,657,547,537,479,469,387,368,353,328,324,296,196,189,182,151, 122 BURCAT B3LYP CALC LENCHITZ ET AL J. CHEM. THERMODYN 3,(1971),689 5.76 KCAL CP @ 1300 K 0.57% C7H5(NO2)3 (TNT) A 8/05 G B 227.13122 3.18243437E+01 2.61420691E-02 -1.00880385E-05 1.69978925E-09 -1.04624131E-13 -1.04731295E+04 -1.37140750E+02 3.19573446E+00 8.62220253E-02 -2.31687328E-05 -4.31207526E-08 2.63452650E-11 -1.60910932E+03 1.54067756E+01 2.89852800E+03 C7H5N5O8 TETRYL SOLID N METHYL-N,2,4,6-TETRANITROANILINE CP 290-345 YIN, ZIRU,GANGHE,CHENGYUN 17TH INTERNAT. PYROTECH. SEMINAR 1991 VOL 1, 515-521 S298 NIST 98 (KRIEN, LICHT, ZIERATH THERMOCHIM ACTA 6, (1973), 465-472 9.8+/- 1.1 KCAL CP @ 335 K 0.70 % Tetryl Solid Yin T 4/99 S D 287.14560 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.53679003E+03 2.97271189E+01 -1.28541885E-01 2.45677286E-04 -1.74152468E-07 1.72331689E+05 9.49458327E+03 4.93152332E+03 BENZALDEHYDE 16.033 53.65 69.661 1.48 2 1713.8 3084,3063(2),3036,3026,2817,1728, 1614,1603,1491,1460,1387,1314,1276,1202,1168,1160,1074,1026,996,825,649,617, 437,224,1003,996,978,918,852,740,688,450,404,217 AMBROSE, CONNETT, GREEN, HALES, HEAD, & MARTIN J. CHEM. THERMO. 7 (1975) 1143. . -36.8 KJ CP @ 1200 K 0.39% C7H6O L 3/86 G B 106.12404 0.13650737E+02 0.25680419E-01 -0.10466729E-04 0.19413430E-08 -0.13483792E-12 -0.11019744E+05 -0.47965796E+02 -0.31627334E+01 0.66369245E-01 -0.34816353E-04 -0.62999377E-08 0.85807101E-11 -0.61169349E+04 0.40231735E+02 -0.44259974E+04 C7H7 2,4,6-CYCLOHETATRIENE-1-YL 2 2 22.6219 22.6281 45.2499 3198,3189.3186,3171,3154,3148(2),1660,1636,1560,1505,1494,1429, 1316,1298,1256,1198,1009,993,984,981,968,916,908,851,844,769,754,657,567,517, 448,421,290,161.6,70.6 BURCAT G3B3 CALC. . 298.3 KJ 280.7+/-8. KJ CP @ 200 K 0.72% C7H7 Cyheptatrien A 09/05 G B 91.13048 1.37839351E+01 2.32922891E-02 -8.36543230E-06 1.35064040E-09 -8.08726926E-14 2.71779724E+04 -4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05 -9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04 C7H7 BENZYL RAD 2 2 .1845 .0899 .0605 0.2830 2 3880 CM-1 3087,3070,3056,3051,1555,1465,1456,1248,1151,1004, 958,801,513,923,803,343,378,947,862,744,675,657,463,195,3141,3075,3058,1534, 1433,1313,1295,1140,1083,944,604,(485 IUPAC DATA SHEET 2003 208.0+/-1.9 KJ CP @ 200 K **1.3%** (0.64% @ 6000 K) C7H7 BENZYL RAD IU 3/03 G B 91.13048 0.14723052E+02 0.23034244E-01 -0.84847359E-05 0.13916962E-08 -0.84247967E-13 0.17990189E+05 -0.55950989E+02 -0.12303836E+01 0.48986376E-01 0.13815518E-04 -0.62587233E-07 0.31595731E-10 0.23192877E+05 0.30555495E+02 0.25016622E+05 C7H7 QUADRICYCLANE APPEX RADICAL 2 2 18.1057 18.9705 25.2086 298,530,557,688,727,732,740,770,783,821,859,905,910,914,978,990, 1011,1033,1037,1041,1055,1125,1214,1255,1270,1283,1324,1370,1372,3201,3207,3209, 3211,3218,3224,3247 A. BURCAT G3B3 CALC 132.81 KCAL 127.753+/-0.5 KCAL CP @ 200 K ***1.8%*** (0.54% @ 6000 K) C7H7 Quadricyclan T 05/04 G B 91.13048 1.45613991E+01 2.25398262E-02 -8.08474676E-06 1.30450216E-09 -7.80859341E-14 5.71439268E+04 -5.78471674E+01 -1.70080734E+00 3.04385802E-02 8.67461662E-05 -1.54864793E-07 6.96237489E-11 6.29484088E+04 3.38049379E+01 6.42874387E+04 C7H7 QUADRICYCLANE BASIS RADICAL 1 2 18.3406 18.7504 25.3788 392,530,634,659,735,743,776,820,838,873,906,939,945,962,997,1026, 1028,1046,1073,1085,1137,1198,1234,1251,1276,1292,1372,1381,1519,3049,3089,3190, 3193,3202,3213,3225 A. BURCAT G3B3 CALC 144.32 KCAL 138.95+/-0.75 KCAL CP @ 200 K ***2.0%*** (0.56% @ 6000 K) C7H7 Quadricyc Bas T 05/04 G B 91.13048 1.37020207E+01 2.35155030E-02 -8.48400888E-06 1.37418106E-09 -8.24731805E-14 6.29321526E+04 -5.31007268E+01 -8.65667695E-01 2.02947038E-02 1.09980739E-04 -1.75783782E-07 7.63992292E-11 6.86151415E+04 3.14499535E+01 6.99194396E+04 C7H7 QUADRICYCLANE SHOULDER RADICAL 1 2 18.1867 19.2528 24.8301 398,523,638,685,725,736,798,807,872,875,904,926,939,950,964,1016, 1034,1047,1076,1080,1171,1179,1210,1249,1257,1282,1336,1384,1516,3065,3110,3195, 3203,3213,3214,3222 A. BURCAT G3B3 CALC 148.13 KCAL 140.76+/-0.75 KCAL CP @ 200 K ***2.03%** (0.55% @ 6000 K) C7H7 QuadriShould T 05/04 G B 91.13048 1.37942752E+01 2.34051131E-02 -8.43790562E-06 1.36605463E-09 -8.19586557E-14 6.38188219E+04 -5.36181270E+01 -9.44867622E-01 2.05614652E-02 1.10443183E-04 -1.77155804E-07 7.71416023E-11 6.95385117E+04 3.18007641E+01 7.08327779E+04 TOLUENE LIQUID TRC 10/86 TABLES. . 12.18 KJ HF298=12.503+/-0.35 KJ REF=ATCT A CP @ 500 K 0.23% TOLUENE(L) P 10/86 L C 92.14052 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.93676022E+01 -1.94722686E-01 9.74773096E-04 -1.91472689E-06 1.48097019E-09 -4.16318442E+03 -1.12019966E+02 1.46490894E+03 C7H8 TOLUENE 1 1 14.652 33.346 48.000 0.5214 6 4.876 CM-1 3085,3070,3058,2920,1604,1493,1378,1208,1176,1028,1002,784,524,973,841,406, 2979,1455(3),1040,983,893,734,690,467,217,3037,3028,2950,1540,1331,1313,1153, 1080,1040,620,347 RUDOLPH ET AL Z. NATURFORSHUNG 22A,(1967),940 HITCHCOCK & LAPOSA J. MOLEC. SPECTR.54,(1975),223 73.48 KJ 50.17 KJ HF298=50.494+/-0.36 KJ REF=ATCT A; V(3)=3.176 CM-1 REF=MELIUS BAC/MP4 A72L 1987 CP @ 200 K 0.92 % C7H8 TOLUENE g 1/93 G B 92.13842 1.29393610E+01 2.66922277E-02 -9.68422041E-06 1.57392386E-09 -9.46671699E-14 -6.76971149E+02 -4.67249759E+01 1.61200102E+00 2.11179855E-02 8.53239986E-05 -1.32568501E-07 5.59411406E-11 4.09654820E+03 2.02969771E+01 6.03402967E+03 C7H8 NORBORNADIENE 2,5-BICYCLOHEPTADIENE 2 19.32836 28.76499 32.96105 3105,3010, 2939,1579,1455,1232,1109,938,877,777,729,417,3073,1287,1240,1111,956,904,741, 475,3075,3005,1319,1267,1157,944,914,871,801,539,3101,2994,1548,1208,1064,1019, 897,656.5,500 SHAW ET AL J. CHEM. PHYS 89 (1988),716 STEELE J. CHEM TERMODY. 10,(1978),919 247.6 KJ CP @ 200 K **1.5%** C7H8 BICY-DIEN T 2/95 G B 92.14052 0.13496865E+02 0.25643891E-01 -0.92836633E-05 0.15067572E-08 -0.90544980E-13 0.22818374E+05 -0.52940311E+02 -0.16635648E+01 0.32118722E-01 0.77694587E-04 -0.13846610E-06 0.61589660E-10 0.28405811E+05 0.33057840E+02 0.29779265E+05 C7H8 QUADRICYCLANE (CYCLOBUTANE BASIS, ON OPOSITE EDGES TWO CYCLOPROPANE & THEIR APPEX CONNECTED BY CH2) TETRACYCLO[3.2.0.0(2,7).0(4,6)]HEPTANE 2 1 19.079 19.2921 25.8763 396,539,686,719,736,743,783,816,849,878, 919,927,943,968,982,1013,1029,1039,1058,1067,1086,1116,1202,1227,1261,1289,1297, 1303,1383,1409,1519,3048,3087,3193,3196,3204,3214,3217,3225 + BURCAT G3B3LYP CALC STEELE J. CHEM. THERMODYN. 10(1978),919-927 86.86 KCAL 80.6 302.1+/-2.2 KJ HF298=336 KJ REF=ROTH ET AL CHEM BERICH 124,(1991),2499-2521 HF298=339.1+/-2.3 KJ REF=STEELE J. CHEM. THERMODYN. 10(1978),919-927 CP @ 200 K **** WARNING 2.23% **** C7H8 Quadricyclene T 05/04 G B 92.13842 1.35968758E+01 2.61807581E-02 -9.41882302E-06 1.52264588E-09 -9.12588456E-14 3.33651653E+04 -5.49086727E+01 -5.59833875E-01 1.42094434E-02 1.36122373E-04 -2.06102120E-07 8.81203349E-11 3.92576729E+04 2.92384866E+01 4.05592633E+04 C7H8 1,3,5-CYCLOHEPTATRIENE 1 21.43E+114 3050(6),2950,2850, 1650(3),1450(3),1400(2),1200(3),1100(2),1000(4),950(2),900(2),800,750,700,650, 450(3),350,300,225 DOROFEEVA GURVICH & JORISH 182.8 KJ CP @ 200 K 0.86% C7H8 CYTRIENE T 2/95 G C 92.14052 0.13258062E+02 0.26861556E-01 -0.97467868E-05 0.15841995E-08 -0.95289125E-13 0.15183137E+05 -0.49026873E+02 0.85938299E+00 0.28843433E-01 0.66954232E-04 -0.11395939E-06 0.49164081E-10 0.20057894E+05 0.22487468E+02 0.21985661E+05 C7H8 1,6-HEPTADIYNE 2 NIST 94 DATA EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS 395.8 KJ CP @ 1500 K 0.6% C7H8 1,6-DIYNE T 2/95 G E 92.14052 0.13001823E+02 0.25607076E-01 -0.83584682E-05 0.13207200E-08 -0.81972807E-13 0.41975255E+05 -0.37320914E+02 0.99595662E+00 0.66544712E-01 -0.62569423E-04 0.35335409E-07 -0.88673880E-11 0.44836033E+05 0.22638639E+02 0.47603527E+05 C7H7O CRESOL 2 KUDCHADKER, KUDCHADKER, WILHOIT & ZWOLINSKI, JPCRD 7 (1978) 417. ISOMERS WERE COMBINED BY SETTING T0 -132.298 KJ CP @ 1300 K 0.6% C7H8O CRESOL L 6/87 G B 108.13992 0.15932987E+02 0.27011160E-01 -0.99448722E-05 0.16296689E-08 -0.98513298E-13 -0.23592065E+05 -0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 -0.81121959E-07 0.37665658E-10 -0.18202621E+05 0.26032903E+02 -0.15911701E+05 C7H8O BENZYL ALCOHOL FREQUENCIES AND MOMENTS OF INERTIA EST. FROM BENZALDEHIDE. 2 15 53 68 0.14 1 +800. 3084,3063,3036,3026,2817,1035,1614,1603,1500,1491,1460,1314,1276,1202,1168, 1160,1074,1026,996,825,800,617,437,224,1003,996,978,918,852,740,688,450,404,217, 2800,1250,1150,1050,3680,1345 KAKAR & REINHART J. CHEM. PHYS 52 (1970), 3803 OULES. STEIN ET AL., NIST DATABASE -100.416 KJ C7H8O L 7/87 G D 108.13992 0.15281154E+02 0.27208501E-01 -0.98584660E-05 0.16012183E-08 -0.96278057E-13 -0.19700471E+05 -0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 -0.15085110E-06 0.64175832E-10 -0.14285021E+05 0.18148312E+02 -0.12077200E+05 C7H10 3,5 DIMETHYL-CYCLO-PENTADIENE 2 66.7 KJ H-H298 @ 500 K 0.76% C7H10 CY T 10/94 G E 94.15640 0.20552365E+02 0.21152399E-01 -0.61510211E-05 0.93381729E-09 -0.57913697E-13 -0.11383855E+04 -0.86816803E+02 -0.31141443E+01 0.88593226E-01 -0.79693884E-04 0.35311116E-07 -0.46666666E-11 0.56494240E+04 0.35689345E+02 0.80221204E+04 C7H10 NORBORNENE 1 21.42613 24.37202 27.83715 PM3 [3091],3071,[2997],2986,[2981],2972,[2960,2933,2927],2887,1575,1478,1453, 1452,1340,1300,1286,1284,1271,1254,1206,[1199],1168,1127,1115,1093,1035,1021, [967],964,951,939,[928],907,873,833,810,794,769,710,664,[507],472,381,258 IR + [] STO/3-21G CALC SHAW ET AL JPC 89 (1988),716 NIST WEBBOOK 2001 ESTIMATE 90+/-10 KJ CP @ 200 K **1.7%** C7H10 NORBORNENE T 11/01 G D 94.15640 1.37091008E+01 3.18949114E-02 -1.15779814E-05 1.88233002E-09 -1.13241586E-13 3.20331766E+03 -5.53471380E+01 3.10951688E-01 1.46977266E-02 1.40550719E-04 -2.06243618E-07 8.64793395E-11 9.20346303E+03 2.60640025E+01 1.08244503E+04 C7H10N2O2 CYCLO-PRO-GLY PYPERAZINE RING + GLYOXAL FUSED TO PYROLIDINE RING (-C=O-NH-CH2-C=O-N(-#1)-CH(-#2)-) #1-CH2-CH2-CH2-#2 60.5276 62.9333 118.1002 3597,3149,3137,3127,3105,3085,3064(2),3009,2976,1803,1782,1554, 1531(2),1521,1489,1460,1412,1389,1367,1363,1342,1321,1304,1266,1257,1241,1219, 1190,1144,1120,1079,1023,1009,991,938,920,909,867,792,767,665,615,584,580,560, 481,443, 423,345,260,203,163,140,100.8,57.56 BURCAT B3LYP/6-31G(D) CALC LING & C. LIFSHITZ J. MASS SPECT. 33,(1998),25-34. . -72.0+/-3.0 KCAL CP @ 1300 K 0.61% C7H10N2O2 BiCyclo A 03/05 G B 154.16658 1.95545314E+01 3.73586527E-02 -1.35449227E-05 2.20085340E-09 -1.32367284E-13 -5.08865962E+04 -7.94221837E+01 4.25843639E+00 2.86043437E-02 1.14423034E-04 -1.73959555E-07 7.21104892E-11 -4.42778012E+04 1.16692503E+01 -4.10355868E+04 C7H12 NORBORNANE (1,4-BICYCLOHEPTANE) 2 21.71703 32.0313 36.49119 2980,2972,2927,2918,1487,1455(2),1317,1260,1142,993,923,873,818,755, 410,2943,2913(2),1306,1298,1220,1115,968,963,542,172,2971,2949,1453,1315,1279, 1241,1165,1074,975,800,757,342,2967,2960,2926,1463,1302,1214,1109,1025,954,890, 788,451 BOYD, SANWAL, SHARY-TEHRANY & MCNALLY J. PHYS. CHEM. 75, (1971) ,1264 SHAW, CASTRO, DUTLER, RAUK, WIESER J.CHEM PHYS 89 (1988),716 ROGERS, CHOI, GIRELLINI, HOLMES J. PHYS. CHEM. 84 ,(1980), 1810 -12.84 +/-1.0 KCAL CP @ 200 K **1.65%** C7H12 NORBORNANE T 2/95 G B 96.17228 0.12209671E+02 0.36813654E-01 -0.13348120E-04 0.21681847E-08 -0.13034960E-12 -0.13908324E+05 -0.48119383E+02 0.29299287E+01 -0.51738445E-02 0.19010706E-03 -0.25143626E-06 0.10128615E-09 -0.83354164E+04 0.15423398E+02 -0.64613020E+04 C7H12 CYCLOHEPTENE 2 32.1E+114 3024,2964,2926,2881,2852(2), 2837,1656,1457,1443,1434,1339,1332,1252,1234,1200,1072,1042,983,875,824,746,691, 479,417,353,190,3062,2963,2924,2854,2842,1447,1439,1391,1357,1323,1270,1234, 1207,1144,1104,1024,985,960,889,832,585,459,312,209 DOROFEEVA, GURVICH & JORISH (1986) CALCULA- TED DATA DO NOT AGREE WELL WITH THE ORIGINAL DATA -9.4 KJ CP @ 200K 0.99% C7H12 CY-HEPTENE T 2/95 G D 96.17228 0.13885839E+02 0.37228089E-01 -0.13526336E-04 0.22001174E-08 -0.13239255E-12 -0.90383223E+04 -0.55685410E+02 0.25521022E+01 0.14373533E-01 0.13613489E-03 -0.19136176E-06 0.77956555E-10 -0.33917022E+04 0.15627602E+02 -0.11305537E+04 C7H13 1-HEPTENYL-4/5ENE 2 3 132.2 KJ CP @ 400 K **1.5%** @ 1500 K 0.56% C7H13 1-Heptenyl T 8/03 G E 97.17812 1.96156993E+01 2.79893895E-02 -8.63561102E-06 1.37238476E-09 -8.74339134E-14 6.68057660E+03 -7.22430700E+01 -7.36601903E+00 1.18305132E-01 -1.40059342E-04 9.69766801E-08 -2.75226297E-11 1.38982991E+04 6.44453158E+01 1.59016466E+04 C7H14 1-HEPTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. -26.90 KJ -62.76 KJ CP @ 200 K 0.71% C7H14,1-heptene P 4/87 G C 98.18606 2.00329343E+01 3.01875580E-02 -9.96912897E-06 1.59376458E-09 -9.64314031E-14 -1.70512608E+04 -7.66778730E+01 8.70539860E+00 2.80074488E-03 1.55206000E-04 -2.09014025E-07 8.40505778E-11 -1.12661494E+04 -4.46493550E+00 -7.54824999E+03 C7H14 CYCLOHEPTANE 2 39.1E+114 2925(7),2860(7),1467,1450, 1446,1440,1430(3),1360,1350,1310(3),1285(2),1230(3),1210,1200(2),1125,1100,1040, 1020,1005(2),950,915,850,830,810,800,735,690,650,513,490,400,335,320,273,186,123 DOROFEEVA, GURVICH & JORISH (1986) CALCULATED DATA DO NOT AGREE WELL WITH THE ORIGINAL DATA. -118.2 KJ CP @ 200 K **1.1%** C7H14 CY-HEPTANE T 2/95 G D 98.18816 0.14662282E+02 0.41924851E-01 -0.15223369E-04 0.24749860E-08 -0.14888013E-12 -0.22745683E+05 -0.60364838E+02 0.31165462E+01 0.12618947E-01 0.15692523E-03 -0.21682238E-06 0.87851529E-10 -0.16705601E+05 0.13720905E+02 -0.14216111E+05 N-C7H15 N-HEPTYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. 41.73 KJ 4.38 KJ CP @ 400 K 0.69% C7H15,n-heptyl P 10/83 G C 99.19400 1.62821576E+01 4.05173319E-02 -1.47864964E-05 2.41765375E-09 -1.45777261E-13 -7.70462623E+03 -5.42048086E+01 1.02804605E+01 7.01556769E-04 1.59552077E-04 -2.09594137E-07 8.33449128E-11 -3.60308958E+03 -1.03021411E+01 5.27992630E+02 ?? C7H15 3,3-DI-METHYL-1 PENTYL RADICAL [C2H5C(CH3)2CH2CH2*] 108 -1.16 KCAL CP @ 1500 K 0.37% C7H15 NEOHEPTYL T 10/99 G 99.19610 1.88589786E+01 3.77585789E-02 -1.41626975E-05 2.49291206E-09 -1.66770014E-13 -9.91845317E+03 -7.30310151E+01 1.75482995E+00 5.73984184E-02 3.09997695E-05 -8.42656048E-08 3.87583179E-11 -3.78376835E+03 2.20874184E+01 -5.83731332E+02 C7H15 3,3-DI-METHYL-2-PENTYL RADICAL [C2H5C(CH3)2CH*CH3] 162 -3.81 KCAL CP @ 1500 K 0.41% C7H15 NEOHEPTYL-2 T 10/99 G E 99.19610 1.81240700E+01 3.84586055E-02 -1.45182003E-05 2.56761683E-09 -1.72327022E-13 -1.11163386E+04 -7.02350695E+01 2.09191664E+00 5.73477687E-02 1.54926142E-05 -5.34013030E-08 2.27869264E-11 -5.13199239E+03 1.95330456E+01 -1.91725550E+03 C7H15O NEO-HEPTANOL RADICAL 3,3,-DIMETHYL-1-PENTANOXY RADICAL C2H5C(CH3)2CH2CH2-O* ESTIMATED USING BOZZELLI'S THERM PROGRAM AND EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. 54 -34.00 KCAL CP @ 1000 K 0.54% C7H15O 3,3-dimet T 10/99 G E 115.19550 2.09858953E+01 3.85709050E-02 -1.46086654E-05 2.59555359E-09 -1.75052645E-13 -2.75558714E+04 -9.67484012E+01 1.76386765E-01 7.26245771E-02 2.14651033E-07 -5.23551849E-08 2.64458952E-11 -2.03008094E+04 1.71949368E+01 -1.71093666E+04 C7H16 LIQUID N-HEPTANE TRC 10/75 -224.35 KJ HF298=-223.845+/-0.7 KJ REF=ATCT A CP @ 200 K 0.04% C7H16(L) n-hept P 10/75 C C 100.20194 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.98058594E+01 -6.30275879E-01 3.08862295E-03 -6.40121661E-06 5.09570496E-09 -3.68238127E+04 -2.61086466E+02 -2.69829491E+04 C7H16 N-HEPTANE TRC 10/85 VALUES EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS -145.88 KJ -150.40 KJ -187.78 KJ -194.6 KJ HF298=-187.277+/-0.7 KJ REF=ATCT A CP @ 200 K 0.75% CP @ 200 K 0.44% C7H16 n-heptane P 10/85 G C 100.20194 2.04565203E+01 3.48575357E-02 -1.09226846E-05 1.67201776E-09 -9.81024850E-14 -3.25556365E+04 -8.04405017E+01 1.11532994E+01 -9.49419773E-03 1.95572075E-04 -2.49753662E-07 9.84877715E-11 -2.67688904E+04 -1.59096837E+01 -2.25846141E+04 C7H16 ISOHEPTANE P 10/85 G C 100.20194 1.13546228E+01 5.10820304E-02 -1.80753140E-05 2.28279573E-09 -1.03734486E-13 -2.99353806E+04 -3.10112766E+01 4.22047542E+00 3.93948706E-02 7.53934996E-05 -1.24221160E-07 5.17527152E-11 -2.68592255E+04 1.24262933E+01 -2.34048669E+04 C7H16 NEOHEPTANE 3,3 DI-METHYL-PENTANE ESTIMATED USING THE BOZZELLI-THERM PROG EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 1X[C/C4]; 4X[C/C/H3]; 2X[C/C2/H2]; 324 -50.16 KCAL -46.89 KCAL CP @ 1500 K 0.34% C7H16 NEOHEPTAN T 10/99 G E 100.20404 1.89468643E+01 4.04407738E-02 -1.51815251E-05 2.67111667E-09 -1.78560754E-13 -3.48922658E+04 -7.70247830E+01 1.55493237E+00 5.93804185E-02 3.04203450E-05 -8.22181963E-08 3.74203901E-11 -2.84682415E+04 2.02705469E+01 -2.52414153E+04 C7H15OH N-HEPTANOL STULL WESTRUM & SINKE EXTRAPOLATED USING WILHOIT'S POLY- NOMIALS TO 5000 K. NIST 1998, (COX & PILCHER) . -81.2+/-0.39 KCAL CP @ 1000 K 0.54% C7H15OH Normal T 12/98 G E 116.20344 1.92489075E+01 4.21234021E-02 -1.57734301E-05 2.77888406E-09 -1.86276082E-13 -5.06734146E+04 -6.88916894E+01 3.19682451E+00 6.26125522E-02 7.79555247E-06 -4.69733504E-08 2.13096626E-11 -4.45833633E+04 2.09286236E+01 -4.08611933E+04 C7H15OH NEO-HEPTANOL 3,3,-DIMETHYL-1-PENTANOL C2H5C(CH3)2CH2CH2-OH ESTIMATED USING BOZZELLI'S THERM PROGRAM AND EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. 54 -85.96 KCAL CP @ 1000 K 0.54% C7H15OH 3,3-dime T 10/99 G E 116.20344 2.15383565E+01 3.99202307E-02 -1.50184640E-05 2.65913985E-09 -1.78970510E-13 -5.39238700E+04 -8.57361104E+01 1.09102491E+00 7.20016043E-02 3.94354014E-06 -5.62818094E-08 2.79018977E-11 -4.67188295E+04 2.65734430E+01 -4.32565046E+04 C8H RAD VALUES CALCULATED USING BOZZELLI & RITTER'S PROGRAM FROM C8H2 EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 1162.06 KJ CP @ 500 K 0.16% C8H T 2/92 G E 97.09594 0.17422244E+02 0.66413688E-02 -0.22557166E-05 0.36657347E-09 -0.23188722E-13 0.13376514E+06 -0.59275082E+02 0.34566807E+01 0.65220393E-01 -0.98141367E-04 0.72046762E-07 -0.20447036E-10 0.13656779E+06 0.77719815E+01 0.13976290E+06 C8H2 OCTATETRAYNE CALCULATED USING STEIN'S COEFFICIENTS J.PHYS.CHEM 89 (1985) P.3714 BY THE NIST PROGRAM 1991 KIEFER, SIDHU, KERN, XIE, CHEN, & HARDING 1992. 223.3 KCAL CP @ 1200 K 0.25 % C8H2 T 2/92 G E 98.10388 0.17007524E+02 0.93656848E-02 -0.30485718E-05 0.47653534E-09 -0.29169032E-13 0.10628021E+06 -0.59224564E+02 0.12470437E+01 0.78392526E-01 -0.12416148E-03 0.98381697E-07 -0.30063943E-10 0.10942891E+06 0.16048227E+02 0.11236828E+06 C8H6 PHENYL-ACETYLENE C6H5CCH 2 14.5382 54.405 68.943 3271,3032,3028,3019,3009,3000,2150,1614,1586,1488,1437,1312,1190,1166,1159, 1087,1056,1008,1007,985,973,938,855,767,736,729,696,687,610,549,525,448,404,370, 160.4,142.4 C. MELIUS DATABASE BAC/MP26 78.43 KCAL CP @ 200 K 0.68% C8H6 C6H5CCH T 9/96 G B 102.13564 0.15638086E+02 0.22068432E-01 -0.80253111E-05 0.13065013E-08 -0.78679279E-13 0.32272867E+05 -0.59610868E+02 -0.87234720E+00 0.51839614E-01 0.66079738E-05 -0.55950961E-07 0.29284749E-10 0.37461628E+05 0.29096304E+02 0.39467283E+05 C8H6O BENZOFURAN 1 1 21.4215 50.6564 72.07798 3291,3263,3219,3205,3195,3183,1670,1642,1592,1518,1493,1403,1372,1297,1287, 1203,1180,1161,1129,1067,1037,977,937,912,870,868,864,782(2),763,749,621,598, 583,549,432,408,255,221 ZHU & BOZZELLI JPCRD 32,(2003),1713 37.048 KJ 17.0 KJ HF298=3.25+/-0.2 KCAL REF=NIST 2002, STEELE & CHIRICO 1990 REPORT NIPEP-457 CP @ 200 K 0.96% C8H6O Benzofuran T 03/04 G B 118.13264 1.61267559E+01 2.42942790E-02 -8.82919089E-06 1.43722155E-09 -8.65592465E-14 -5.74867958E+03 -6.40564836E+01 -7.85221476E-01 3.96432449E-02 5.69751746E-05 -1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 2.04461838E+03 C8H6O2 2,3-BENZODIOXIN 2 1 27.43536 65.59405 93.02894 3276,3256,3219,3212,3204,3192,1763,1661,1652,1542,1502,1400,1357,1336,1306, 1233,1186,1180,1123,1099,1063,1030,966,931,915,867,857,826,765,755,751,693,585, 559,544,498,490,464,387,295,175,78 ZHU & BOZZELLI JPCRD 32,(2003),1713-1735 . -49.95 KJ -71.2+/-6. KJ CP @ 200 K 0.71% CP @ 1300 K 0.53% C8H6O2 T 02/04 G B 134.13204 1.83621284E+01 2.50459070E-02 -9.11651752E-06 1.48553005E-09 -8.95329256E-14 -1.71240005E+04 -7.46170206E+01 -7.84950560E-01 5.20348763E-02 3.21241586E-05 -9.12264124E-08 4.35398430E-11 -1.07661879E+04 3.00336443E+01 -8.56334288E+03 C8H6S BENZOTHIOPHENE 1 1.6013E-112 CHIRICO, KNIPMEYER NEGUYEN & STEELE J. CHEM. THERMODYNAMICS 23 (1991), 759 PEDLEY, NAYLOR & KIRBY 1986 39.74 KCAL C8H6S T 12/93 G D 134.20164 0.22676902E+02 0.21225910E-01 -0.92726789E-05 0.17966329E-08 -0.12813338E-12 0.89624565E+04 -0.10207224E+03 0.21269350E+02 -0.94299806E-01 0.35966814E-03 -0.39367785E-06 0.14307548E-09 0.15380490E+05 -0.65269994E+02 0.19997830E+05 C8H7 STYRENE RADICAL C6H5CH=CH* 2 2 52.3224 68.4804 2 4.67 KCAL 3067,3023,3016,3006,2997,2992, 2941,1501,1487,1451,1426,1369,1292,1245,1188,1146,1124,1114,1028,971,930,918, 899,888,845,797,771,727,701,633,589,578,529,423,418,372,218,205. MELIUS AVERAGE OF DATA CIS AND TRANS EQUIV OF 50-50 NIST 94 93.0 KCAL CP @ 200 K 0.75% STYRENE RADICAL T 2/99 G B 103.14358 1.80458471E+01 2.21498794E-02 -8.05082743E-06 1.30961070E-09 -7.88615885E-14 3.87090843E+04 -7.17917960E+01 -8.85283632E-01 5.61565120E-02 1.16600084E-05 -6.99146159E-08 3.63590274E-11 4.45850990E+04 2.97497087E+01 4.67991499E+04 C8H7N INDOLE (1-BENZAZOLE, 2,3-BENZAPYRROLE) IAIBIC=80998.5 80998.5 3520,3140, 3083(2),3068(2),1617,1578,1510,1489,1458,1410,1348,1300,1275,1245,1205,1150, 1122,1082,1068,1015,968,930,900,869,860,800,762,761,738,715,625,608,575,544,428, 400(2),240,208 DAS, FRENKEL, GADALLA, KUDCHADKER, MARSH,RODGERS & WILHOIT JPCRD 22 (1993), 658 156.5+/-1.25 KJ CP @ 200 K 0.88% C8H7N INDOLE T 03/95 G B 117.15032 0.17162122E+02 0.26048457E-01 -0.94598392E-05 0.15390002E-08 -0.92648224E-13 0.10577803E+05 -0.69871764E+02 -0.14144508E+01 0.48636966E-01 0.43663151E-04 -0.10447498E-06 0.48786402E-10 0.16880142E+05 0.32418878E+02 0.18822516E+05 C8H8 CUBANE PENTACYCLO[4.2.0.0.0.0]OCTANE 24 1 24.6449 614.9(2),666.2(3),822.2(3),826.7(3),836.8(3),882.4(2),972,1028,1082.9(3), 1111.4(2),1150.2(3),1170.7(2),1235.6(3),1260.7(3),2927.9,2937.5(3),2946(3), 2963.5 C. MELIUS DATABASE OF BAC/MP4 DATA. PRIVATE COMM. RK66 155.755 KCAL HF298=148.7 KCAL KYBETT ET AL JACS 88 (1966), 626. CP @ 200 K ***2.8 %*** C8H8 CUBANE T 12/94 G C 104.15152 0.16107210E+02 0.27423168E-01 -0.10053212E-04 0.16453491E-08 -0.99448320E-13 0.69973199E+05 -0.72553695E+02 -0.24663483E+01 0.23435851E-01 0.14037784E-03 -0.22354648E-06 0.97222204E-10 0.77230359E+05 0.35253221E+02 0.78381028E+05 C8H8 STYRENE C6H5CH=CH2 2 169.66 KJ 148.3 KJ HF298=147.9+/-1.5 KJ REF=PEDLEY NAYLOR & KIRBY CP @ 200 K 0.95% C8H8,styrene P 4/89 G C 104.14912 1.39192973E+01 2.94553961E-02 -1.02697803E-05 1.31095793E-09 -6.16742309E-14 1.09344570E+04 -4.97233295E+01 1.18176309E+00 3.34877555E-02 6.92369418E-05 -1.24490988E-07 5.49387246E-11 1.56039775E+04 2.26626016E+01 1.78362886E+04 C8H9 C6H5CH2CH2 RADICAL 1 2 17.6647 55.7930 69.4678 (CH2)=0.29186 (-C2H4)=3.9049 2 2 1050 CM-1 1050. CM-1 3276,3208,3196,3188,3178,3174,3167,3016,2953,1665, 1644,1546,1502,1488,1482,1376,1364,1347,1226,1214,1198,1192,1110,1103,1060,1020, 1018,994,967,921,866,862,783,755,715,636,574,489,468,418,372,277,163 BURCAT G3B3 CALC 237.714 KJ HF298=60.35 KCAL REF=C. MELIUS DATABASE BAC/MP26 #175 AA1B CP @ 200 K 0.7 % C8H9 C6H5CH2CH2* A 11/04 G B 105.15706 1.61326962E+01 2.82904273E-02 -1.01801876E-05 1.64176637E-09 -9.81375329E-14 2.08791061E+04 -6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 C8H10 ETHYL BENZENE C6H5C2H5 1 18.5059 57.7802 69.6147 (C2H5)=4.3931 (CH3)=0.52372 2 3 3 KCAL 3207,3194,3385,3172,3170,3122,3117,3077,3048,3043,1666,1644,1548,1538, 1527,1518,1502,1438,1375,1372,1362,1288,1235,1214,1192,1131,1093,1068,1059,1018, 993,979,964,920,861,800,787,768,716,637,568,501,418,359,312,225 BURCAT G3B3 PROSEN GILLEMONT ROSSINI J. RES NBS 34, (1945),65 7.12+/-0.2 KCAL HF298=7.222 HF0=14.05 KCAL REF=BURCAT G3B3; HF298=7.0 KCAL REF=NIST 94; HF298=7.15 KCAL REF TRC 10/86 CP @ 200 K 0.81% C8H10 C6H5C2H5 A 11/04 G B 106.16500 1.56901336E+01 3.23663075E-02 -1.16864578E-05 1.88989562E-09 -1.13201791E-13 -4.38669907E+03 -6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 C8H10 1,4-DIMETHYLBENZENE P-XYLENE DRAEGER AND SCOTT DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS . 18.03 KJ CP @ 1300 *** 1.12 % *** C8H10 L 2/84 G B 106.16699 0.15268401E 02 0.34433573E-01 -0.13685810E-04 0.21177802E-08 -0.11564062E-12 -0.61602461E 04 -0.59529587E 02 -0.16422014E 01 0.58058664E-01 0.55675910E-05 -0.45693085E-07 0.21727536E-10 0.10412372E 03 0.34509140E 02 0.21641684E+04 C8H14 BICYCLO [2,2,2] OCTANE HC(-CH2CH2-)3CH 6 1 34.10482 35.11210 35.113892 3089.5(2),3082,3064(3),3061,3055,3046(2),3039, 3033(2),3031,1553,1531(2),1526,1511.6(2),1404(2),1395,1379,1368(2),1353.5(2), 1316.6(2),1275,1272,1271,1175.8(2),1148,1127(2),1073,1040,998,970(2),935,881(2), 837,832,803(2),794,639,511,508,376,371,278,271,50 B3LYP/6-31G(D) WONG & WESTRUM JACS 93 (1971), 5317-5321. . -99.04+/-1 KJ -147.1+/-0.85 KJ CP @ 6000 K 0.67% C8H14 Bicyclo T 08/04 G C 110.19676 1.40064576E+01 4.47140230E-02 -1.61213297E-05 2.60903788E-09 -1.56460968E-13 -2.05566449E+04 -5.89457140E+01 3.73260509E+00 -3.32416293E-03 2.11532465E-04 -2.78026304E-07 1.11137125E-10 -1.42481792E+04 1.19565514E+01 -1.19111385E+04 C8H15 1-OCTEN-4-YL CH2=CHCH2CH*C4H9 ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. 109.1 KJ CP @ 1500 K 0.38% C8H15 1-octenyl- T 3/00 G D 111.20710 1.86031870E+01 4.07347321E-02 -1.52146579E-05 2.66612666E-09 -1.77710586E-13 3.77573497E+03 -6.42994408E+01 3.96580128E+00 5.00731521E-02 4.58633610E-05 -9.55246040E-08 4.20968508E-11 9.47734142E+03 1.90962113E+01 1.31216392E+04 C8H16 1-OCTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. -42.77 -83.59 KJ CP @ 200 K 0.72 % C8H16,1-octene P 4/87 G C 112.21264 2.43378771E+01 3.22574569E-02 -1.03389736E-05 1.65359772E-09 -1.00909018E-13 -2.14383953E+04 -9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04 -2.49087148E-07 1.00247926E-10 -1.43267638E+04 -8.51901783E+00 -1.00535089E+04 C8H16 CYCLOOCTANE 16 DOROFEEVA GURVICH JORISH JPCRD 15 (1986),437 ORIGINAL DATA EXTRAPOLATED 1600-6000 K USING WILHOIT'S POLYNOMIALS . -72.762 KJ -124.4+/-1. KJ CP @ 200 K **1.2%** H-HREF @ 1300 K **1.2% C8H16 CYOCTANE T 11/03 G D 112.21264 1.62542931E+01 4.84250119E-02 -1.75498690E-05 2.85644879E-09 -1.72185344E-13 -2.46997499E+04 -6.86502145E+01 6.82277998E+00 -1.12425965E-02 2.39077016E-04 -3.05326267E-07 1.20482767E-10 -1.80620391E+04 4.18369785E-01 -1.49617957E+04 N-C8H17 N-OCTYL RADICAL TRC 8/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K USING WILHOIT'S POLYNOMIALS. +25.98 KJ -16.32 KJ CP @ 400 K 0.70% C8H17,n-octyl P 10/83 G C 113.22058 1.86450501E+01 4.61979656E-02 -1.68984763E-05 2.76916444E-09 -1.67267916E-13 -1.13918705E+04 -6.50893485E+01 1.18083058E+01 -8.50351988E-04 1.87698558E-04 -2.45691825E-07 9.75817486E-11 -6.66453488E+03 -1.47299161E+01 -1.96283365E+03 N-OCTANE LIQUID, DATA TAKEN FROM TRC 10/84 -227.11 KJ -250.260 KJ HF298=-249.659+/-0.8 KJ REF=ATCT A CP @ 250 K 0.04% C8H18(L),n-octan P 10/84 C C 114.22852 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.37687938E+01 -8.58272117E-01 3.94831328E-03 -7.58573055E-06 5.41151011E-09 -4.23546607E+04 -3.54100158E+02 -3.00991880E+04 C8H18 NORMAL OCTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS -161.89 -208.75 KJ -208.153+/-0.8 KJ REF=ATCT A CP @ 200 K 0.73% C8H18,n-octane P 4/85 G C 114.22852 2.09430708E+01 4.41691018E-02 -1.53261633E-05 2.30544803E-09 -1.29765727E-13 -3.55755088E+04 -8.10637726E+01 1.25245480E+01 -1.01018826E-02 2.21992610E-04 -2.84863722E-07 1.12410138E-10 -2.98434398E+04 -1.97109989E+01 -2.51067110E+04 C8H18 LIQUID ISOOCTANE DATA TAKEN FROM TRC 10/82 -61.941 KCAL CP @ 220 K 0.03% C8H18(L) isooct L 10/82 C C 114.22852 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.75199280E+01 1.57483711E-02 7.35946809E-05 -6.10398277E-10 4.70619213E-13 -3.77423257E+04 -6.83211023E+01 -3.11696059E+04 C8H18 2,2,4 TRIMETHYLPENTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS -171.54 KJ -224.01 KJ HF298=-223.63+/-1.5 KJ REF=ATCT A CP @ 6000K 0.30% . HF298=- C8H18,isooctane P 4/85 G C 114.22852 1.76160941E+01 5.13323108E-02 -1.65307266E-05 2.43232275E-09 -1.35572757E-13 -3.63461118E+04 -6.86446285E+01 8.15741071E-01 7.32647307E-02 1.78301503E-05 -6.93592790E-08 3.21630852E-11 -3.04774255E+04 2.41511097E+01 -2.69420567E+04 C8H20PB (C2H5)4PB TETRAETHYLLEAD 4 1 82.930649 93.663540 111.831153 (CH3)=0.52328 3 1077 88.8,95.1,104,109.5 161,219,220,241,269.5,291,303,313,435,470,475,478,495,736,747.5,750,762,930,932, 934,940,993,994,997,1005,1125,1126(2),1128,1140,1142,1143.6(2),1194,1204,1208(2) 136(2),1370(2),1403,1405(2),1407(2),1410(2),1427,1433(2),1434,1469,3014(2), 3016.5(2),3040,3061,3064(2),3066,3068(2),3077,3081(2),3084(2),3155,3166,3168, 3175 WEBBOOK 2003 170.6 KJ 109.6+/-5.1 KJ 53.0+/-5 KJ CP @ 6000 K 0.52% PB(C2H5)4 T 3/04 G C 323.44440 2.44253155E+01 5.09078905E-02 -1.79998968E-05 2.87408342E-09 -1.70711773E-13 1.56186130E+03 -1.01161029E+02 6.60546263E+00 6.31142954E-02 6.45009397E-05 -1.35534500E-07 6.13504836E-11 8.07613982E+03 -7.66773249E-01 1.31817750E+04 C9H4 C(CCH)4 TETRAETHYNYLMETANE 12 1 56.117673 56.133721 56.207786 3150,3148(3),2245,2230(3),1248(3),961(2),959(3),954(3),715, 647(3),627(2),481(3),254(3),188(2) PM3 NIST 94 EST 218.4 KCAL CP @ 6000 K 0.48% C9H4 C(CCH)4 T 08/02 G B 112.12806 1.64605249E+01 1.85278175E-02 -6.71826859E-06 1.09151934E-09 -6.56382337E-14 1.02991510E+05 -6.20998849E+01 -1.53821821E+00 7.49142471E-02 -7.09672930E-05 2.98881245E-08 -3.00090544E-12 1.07601282E+05 2.91040591E+01 1.09902520E+05 C9H7 INDENYL RADICAL 1 2 21.31 51.988 73.298 3053, 3038,3029,3019,3008,2998,2992,1534,1508,1433,1422,1403,1325,1298,1249,1164,1150, 1128,1105,1046,1022,966,937,921,888,852,831,821,804,730,710,691,681,634,562,508, 507,490,383,367,222,184.9 C. MELIUS DATABASE BAC/MP26 68.26 CP @ 200 K 0.88 % C9H7 INDENYL T 9/96 G B 115.15458 0.18554959E+02 0.25035076E-01 -0.91457509E-05 0.14934838E-08 -0.90133030E-13 0.25721156E+05 -0.76300347E+02 -0.26698729E+01 0.62177216E-01 0.15067018E-04 -0.79645699E-07 0.40918972E-10 0.32386969E+05 0.37861193E+02 0.34349570E+05 C9H7N QUINOLINE BENZO[B]PYRIDINE 1-BEZAZINE 1 159000.4 E-117 3074,3062,3048,3035,3017,3006,2980,1619,1595,1568,1500,1469,1431,1391,1370, 1312,1253,1216,1189,1140,1117,1093,1032,1012,976,968,952,938,903,864,802,785(2), 759,733,627,611,521,505,476,467,389,377,181,168. DAS ET AL JPCRD 22 (1993),659 200.52+/-1.36 KJ CP @ 200 K 0.88% C9H7N QUINOLINE T 5/99 G B 129.16132 1.85755750E+01 2.79425650E-02 -1.02522932E-05 1.67898241E-09 -1.01528223E-13 1.51294620E+04 -7.75919222E+01 -1.13617529E+00 4.84964316E-02 5.58565955E-05 -1.20326645E-07 5.49530942E-11 2.20184652E+04 3.18686011E+01 2.41168752E+04 C9H7N ISO-QUINOLINE BENZO[C]PYRIDINE 2-BENZAZINE 1 160900.4 E-117 3089,3060,3055(2),3025,3008,2990,1627,1587,1552,1497,1460,1432,1381,1377, 1315,1273,1255,1179,1140,1118,1095,1034,1013,985,970,959,942,930,831,823,800, 778,765,740,637,610,522,504,479,460,375,354,180,169. DAS ET AL JPCRD 22 (1993),659 204.61+/-1.33 KJ CP @ 200 K 0.88% C9H7N ISOQUINOLI T 5/99 G B 129.16132 1.85146411E+01 2.79810705E-02 -1.02625548E-05 1.68026025E-09 -1.01589164E-13 1.56389099E+04 -7.71926472E+01 -8.22485356E-01 4.62854760E-02 6.07470671E-05 -1.24938487E-07 5.65402573E-11 2.24802772E+04 3.06200613E+01 2.46087863E+04 C9H8 INDENE 1 21.885 52.67 74.043 3044,3022,3019,3007, 2996,2989,2882,2857,1627,1610,1580,1462,1452,1428,1347,1302,1233,1211,1174,1142, 1135,1100,1095,1054,999,992,974,954,937,910,874,832,802,776,724,706,697,576,544, 516,420,385.5,368.6,205.1,189.9 C. MELIUS DATABASE BAC/MP26 39.23 KCAL CP @ 200 K 1.01% C9H8 INDENE T 9/96 G B 116.16252 0.17318671E+02 0.28982768E-01 -0.10605059E-04 0.17334553E-08 -0.10467919E-12 0.11151429E+05 -0.71555323E+02 -0.68190289E+00 0.41658733E-01 0.70741234E-04 -0.13430875E-06 0.59915845E-10 0.17705036E+05 0.29781396E+02 0.19741190E+05 C9H10 ALFA-METHYLSTYRENE (BENZENE, 1-METHYLETHENYL-) DATA TO 1000 K FROM STULL WESTRUM & SINKE & NIST 1994 EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. 6 27.0 KCAL CP @ 400 K **1.0%** H @ 800 K 0.9% C9H10 T 1/96 G C 118.17840 0.18890862E+02 0.31553549E-01 -0.12056696E-04 0.21436164E-08 -0.14430356E-12 0.43332577E+04 -0.75568080E+02 0.58431766E+01 0.17489030E-01 0.12112118E-03 -0.17951022E-06 0.75443868E-10 0.10316404E+05 0.36919595E+01 0.13586850E+05 C9H12 TETRAVINYLMETHANE C(CH=CH2)4 12 44.8365353 57.16084 66.20476 3.285879 2 700. 3146(2),3145(2),3133, 3120,3128,3127,3038,3037,3034,3032,1863,1858,1854,1844,1357,1353,1345,1324,1298, 1282,1273,1229,1203,1187,1153,1044,1036,1033,1029,1023,997,977,951,938,931,922, 920,784,688,662,656,622,538,505,439,408,329,296,270,257,191 PM3 NIST 94 EST. 59.9 KCAL CP @ 6000 K 0.53% C9H12 C(CH=CH2)4 T 08/02 G B 120.19158 1.88286650E+01 3.55743637E-02 -1.27780689E-05 2.04613458E-09 -1.21481701E-13 2.14164881E+04 -7.08074676E+01 3.71153693E+00 5.90790308E-02 1.07786196E-05 -5.99861274E-08 2.99665527E-11 2.64195117E+04 1.14903545E+01 3.01426783E+04 C9H12 inicio-TRI-METHYL-BENZENE, ALSO MESITYLENE DATA 200-1500 K FROM DREAGER J. CHEM. THERMO. 17, (1985), 263-275. EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. STULL,WESTROOM & SINKE 1969. -3.84 KCAL CP @ 1000 K 0.68% C9H12 1-3-5-TMB T 8/00 G C 120.19428 1.67073078E+01 3.98877329E-02 -1.54373742E-05 2.77050130E-09 -1.87953017E-13 -1.09906566E+04 -6.54478472E+01 3.70645582E+00 3.04050008E-02 9.36818016E-05 -1.42836230E-07 5.85223220E-11 -4.96186950E+03 1.31400088E+01 -1.93235200E+03 C9H12 inicio-TRI-METHYL-BENZENE, DATA 200-1500 K FROM DREAGER J. CHEM. THERMO. 17, (1985), 263-275. EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS. NIST WEBBOOK 2000. -3.33 KCAL CP @ 1000 K 0.66% C9H12 1-2-4-TMB T 8/00 G C 120.19428 1.71329238E+01 3.94083582E-02 -1.52208685E-05 2.72757795E-09 -1.84838202E-13 -1.07469624E+04 -6.62588105E+01 5.36104527E+00 2.74614342E-02 9.27107834E-05 -1.37606888E-07 5.56796764E-11 -5.06812567E+03 5.85157015E+00 -1.67571150E+03 C9H17 1-NONENENYL-4/5 ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. 88.4 KJ CP @ 1500 K 0.38% C9H17 1-nonenyl-4 T 3/00 G D 125.23398 2.10867922E+01 4.61782938E-02 -1.72507130E-05 3.02355150E-09 -2.01567606E-13 3.27938951E+01 -7.58751351E+01 4.36832491E+00 5.77776115E-02 4.89429265E-05 -1.04595584E-07 4.61873643E-11 6.51405343E+03 1.91916207E+01 1.06320156E+04 C9H18 1-NONENE ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.36% HF298=- C9H18 1-nonene T 3/00 G D 126.24192 2.18154890E+01 4.80370115E-02 -1.79392300E-05 3.14265715E-09 -2.09387787E-13 -6.30911726E+04 -8.29167013E+01 2.62429422E+00 7.18302704E-02 1.92494510E-05 -7.29310566E-08 3.39150762E-11 -5.59992986E+04 2.40905648E+01 -5.19822816E+04 C9H18O6 TRIACETONETRIPEROXIDE (TATP) CYCLONANORING; 33,66,99-HEXAMETHYL-1,4,7- CYCLONANOTRIPEROXANE 6 1 127.0692 130.3637 200.50556 (CH3)=0.5249 3 760. 3008(5), 3001(7),2947(6),1460(3),1447,1438(8),1377(3),1369(2),1363,1274(2),1234,1204(2), 1180(3),1140(3),946(2),938(2),885(2),863,843,784(4),615,574(2),554(2),549(2), 467(2),438(3),401(3),369(2),329(2),301(2),243(7) MOPAC 2000 PM3 IR FROM JUBERT ET AL J. RAMAN SPECTRO. 30,(1999),45 MOPAC 2000 PM3 -79.23 KCAL -94.52+/-5.3 KCAL HF298=-115.92 KCAL REF=THERGAS NO CYCLONANORING CORRECTI. CP @ 1300 K 0.55% C9H18O6 TATP A 07/05 G D 222.23562 3.51589772E+01 5.25727977E-02 -1.89375944E-05 3.06266814E-09 -1.83566557E-13 -6.29813917E+04 -1.61393100E+02 -1.19327224E+00 1.68949753E-01 -1.71505444E-04 1.01467377E-07 -2.60451321E-11 -5.33905344E+04 2.32901330E+01 -4.75640393E+04 N-C9H19 N-NONYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K USING WILHOIT'S POLYNOMIALS. +10.23 KJ -37.03 KJ CP @ 400K 0.71 % C9H19,n-nonyl P 10/83 G C 127.24716 2.10145145E+01 5.18616211E-02 -1.89952568E-05 3.11574043E-09 -1.88328529E-13 -1.50809093E+04 -7.60093216E+01 1.33309614E+01 -2.35843645E-03 2.15714140E-04 -2.81626719E-07 1.11748345E-10 -9.72551279E+03 -1.91378729E+01 -4.45365993E+03 C9H20 LIQ NONANE I.BARIN 1987 HF298LIQ C9H20(L) B 01/00 L C 128.25780 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.41721095E+01 2.58204426E-04 -6.96987194E-07 6.20423745E-10 0.00000000E+00 -4.33267971E+04 -1.47402676E+02 -3.31318382E+04 N-C9H20 N-NONANE BUREAU OF MINES BULL 666 1974 DATA TO 1500. K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.72 % HF298=- N-C9H20 NONANE T 5/99 G B 128.25780 2.55877522E+01 4.60770651E-02 -1.60860633E-05 2.58274408E-09 -1.54734690E-13 -4.00748448E+04 -1.04722466E+02 1.39840225E+01 -1.17224978E-02 2.52316467E-04 -3.25680364E-07 1.29109135E-10 -3.28258409E+04 -2.38633750E+01 -2.75309838E+04 C10D8 NAPHTHALENE-D8 4 32.0228 76.0297 108.0525 2272,2257, 1553,1386,1298,863,835,692,495,785,545,346,875,760,663,410,2302,2275,1604,1330, 1030,929,830,490,800,653,507,177,2286,2258,1545,1258,1050,889,715,328,2289,2258, 1439,1316,1082,880,825,593,791,628,404,163 CHEN, KUDCHADKER AND WILHOIT . 118.05 KJ CP @ 1300 K 0.85 % C10D8 T 9/82 G B 136.22281 0.24693802E+02 0.25579888E-01 -0.93010221E-05 0.14824513E-08 -0.85934623E-13 0.29915154E+04 -0.11214200E+03 -0.29223614E+01 0.80820084E-01 -0.12762395E-04 -0.52788202E-07 0.30022318E-10 0.11687422E+05 0.35703760E+02 0.13205407E+05 C10H6 NAPHTHYNE SYMNO=1 25.100753 67.174194 92.274938 3134,3133,3123,3110,3099,3095,1994,1610,1533,1410,1442,1401,1363,1326, 1286,1212,1203,1154,1127,1089,1082,1020,949,916,890,844,842,780,767,734,701, 677,562,544,499,489,407,398,384,359,196,165. CURRAN ET AL JPCRD 29, (2000),463 HF(298) WANG & FRENKLACH J. PHYS. CHEM. 98, (1994),11465. CP @ 200 K 0.62% C10H6 Naphtyne T 7/98 G B 126.15764 1.87728941E+01 2.48768793E-02 -9.09940935E-06 1.48730676E-09 -8.98228135E-14 5.15727443E+04 -7.68608875E+01 -1.50617131E+00 6.03325879E-02 1.09063952E-05 -6.91994009E-08 3.54144371E-11 5.80261788E+04 3.24494940E+01 6.02350349E+04 C10H7 NAPHTYL RADICAL 2 25.3426871 68.4922226 93.8348672 3129,3119,3117,3107,3106,3094,3093,2623,1599,1548,1487, 1446,1418,1384,1350,1339,1234,1218,1167,1146,1139,1106,1028,1017,949,925,913, 898,857,830,775,760,753,742,705,609,588,508,490,489,444,386,347,181,166. CURRAN ET AL JPCRD 29,(2000),463 HF(298) WANG & FRENKLACH J. PHYS. CHEM. 98,(1994),11465. . CP @ 200 K 0.81% C10H7 Naphtyl rad T 7/98 G B 127.16558 1.83535073E+01 2.77474314E-02 -1.00885968E-05 1.64229575E-09 -9.89002001E-14 3.89261241E+04 -7.48978150E+01 -1.89559772E+00 5.83077290E-02 2.79388931E-05 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4-ETHENYL - PHENYL-1-VINYL RADICAL C6H4(C2H)C2H2* STATWT 2. 31.301037 54.020658 69.949573 2 4.4 KCAL/MOLE 3129,3119,3113,3111,3098,3097,3035,1932,1591,1487,1474,1368,1332,1321, 1270,1257,1172,1154,1134,1117,1087,1021,1003,951,915,890,882,816,810,781,761, 704,675,659,585,548,540,504,443,380,336,322,264,206. CURRAN ET AL, JPCRD 29,(2000),463 HF (298) COLOMINA ET AL, J. CHEM. THERMO. 14,(1982),779. CP @ 200 K 0.69% C6H4(C2H)CH=CH* T 8/98 G B 127.16558 2.00959894E+01 2.63995288E-02 -9.54744190E-06 1.54881511E-09 -9.30556695E-14 6.51277376E+04 -8.23946362E+01 -2.07613880E+00 7.07561989E-02 -2.27951149E-06 -6.32032786E-08 3.52065658E-11 7.18269865E+04 3.55334903E+01 7.42244582E+04 C10H7O NAPHTOXY RADICAL 2 42.113955 75.532463 117.64642 3134,3132,3124,3114,3110,3099,3098,1598,1555,1545,1511,1479, 1431,1419,1366,1353,1275,1234,1210,1151,1134,1116,1068,1044,1019,964,942,933, 866,865,855,787,767,747,706,701,639,563,524,516,458,453,445,401,279,225,167,120. CURRAN ET AL, 29,(2000),463 HF(298) NIST 1994 CP @ 200 K 0.7% 1-C10H7O* Radical T 7/98 G 143.16498 2.10591364E+01 2.82563070E-02 -1.03328686E-05 1.68867034E-09 -1.01974767E-13 4.09143507E+03 -8.84963398E+01 -1.15176448E+00 6.11354512E-02 3.20151083E-05 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 C10H8 AZULENE SYGMA=2 1.88E-112 3070,1690,1634,1621,1577,1535, 1482,1442,1389,1367,1295,1290,1265,1201,1150,1114,1055,1045,1036,1007,978,963, 945,899,855,820,787,766,940,724,708,694,671,653,610,510,475,350,280,200,3070(7), 175 KOVATS , GUNTHARD & PLATTNER . STULL WESTRUM & SINKE 66.9 KCAL CP @ 1300 K 0.87 % H8C10 AZULENE T 9/82 G B 128.1732 0.19087189E+02 0.28716661E-01 -0.98752744E-05 0.14930039E-08 -0.81601501E-13 0.24276551E+05 -0.81975790E+02 -0.48537226E+01 0.73454738E-01 -0.38748985E-05 -0.53900077E-07 0.28514219E-10 0.31977461E+05 0.47005760E+02 0.33667889E+05 C10H8 NAPHTHALENE 4 26.8532 67.4189 94.2721 3092,3090,3065,3060(2),3058,3030,3027,1628,1595,1577,1509,1463,1443,1389, 1380,1361,1265,1242,1209,1168,1145,1144,1125,1025,1008,980,970,958,950,936, 877,876,841,782,778,761,725,617,581,512,506,472,466,386,359,191,176. CHEN,KUDCHAKER & WILHOIT JPCRD 8,(1979),527. HF(298) COLOMINA ET AL, J. CHEM. THERMO. 14,(1982),779. CP @ 200 K 0.96% C10H8 Naphthalene T 7/98 G B 128.17352 1.86129884E+01 3.04494175E-02 -1.11224825E-05 1.81615474E-09 -1.09601281E-13 8.91578988E+03 -8.00230396E+01 -1.04919475E+00 4.62970781E-02 7.07591636E-05 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 C10H7OH NAPHTOL 43.59471 75.763548 119.35822 0.12236 2 3.468 KCAL 3652,(3135),3067,2967,2923,2859,1946, 1905,1847,1828,1820,1718,1682,1634,1591,1520,1462,1404,1359,1277,1239,1189,1152, 1089,1081,1041,1014,(943,925,894),874,(848,819),790,766,(742),715,(704),583,570, 522,479,467,459,(453,411,286,255,220,170). NIST WEBBOOK 1997 HF(298) DA SILVA ET AL. J. CHEM THERMO. 20,(1988),969 CP @ 1300 K 0.63% NAPHTOL C10H8O I T 7/98 G 144.17292 2.08930252E+01 3.10560066E-02 -1.14407562E-05 1.87872866E-09 -1.13823881E-13 -1.35886443E+04 -8.88597101E+01 -2.08768263E+00 7.68099506E-02 -1.53593023E-05 -4.04657632E-08 2.33759779E-11 -6.29056385E+03 3.43331051E+01 -3.70367466E+03 ? C10H9 2-HYDRO-NAPHTHALENE RADICAL 2 27.990458 71.911452 99.39347 3126,3110,3106,3095,3093,3090,3082,2851,2843,1636,1575,1528, 1473,1430,1416,1397,1375,1353,1319,1260,1218,1185,1150,1137,1135,1112,1029,1016, 949,928,900,899,891,886,831,764,761,734(2),678,667,594,525,491,484,445,390,344, 256,169,125. CURRAN ET AL, JPCRD 29,(2000),463 HF(298) MARINOV ET AL, COMB. SCI. TECHNOL. 116-117,(1996), 211. CP @ 200 K 0.87% C10H9 2-hydro Rad T 7/98 G B 129.18146 1.96879334E+01 3.20520257E-02 -1.16715110E-05 1.90182471E-09 -1.14603906E-13 1.80099777E+04 -8.29833882E+01 -1.21356342E+00 5.48913745E-02 5.55281159E-05 -1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 2.76064663E+04 C10H9 1-METHYL-1-INDENYL RADICAL 1 2 32.0588 66.8991 98.4347 0.549 3 3227,3209,3198,3185,3173, 3168,3116,3055,3008,1633,1628,1504,1488,1476,1443,1438,1433,1387,1376,1312,1287, 1211,1186,1168,1102,1081,1036,1033,1019,987,952.950,895,876,863,794,765,756,733, 692,602,560,557,524,459,421,312,228,209,144 LIFSHITZ DUBNIKOVA JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(CC-PVDZ) CALC . 62.7 KCAL CP @ 200 K 0.73% C10H9 1-methyl A 03/05 G B 129.17846 1.90083931E+01 3.18459404E-02 -1.15126596E-05 1.86706540E-09 -1.12145139E-13 2.23250010E+04 -7.80332683E+01 4.07035729E-01 4.80530672E-02 6.13610491E-05 -1.25042167E-07 5.63176095E-11 2.89729160E+04 2.60120139E+01 3.15516849E+04 C10H9 1-METHENYL-INDENE RADICAL 1 2 31.7023 66.6883 93.8122 ~0.2919 3 3255,3224,3197,3185,3174, 3167,3139,3102,1658,1642,1605,1488,1485,1432,1392,1342,1298,1284,1222,1198,1172, 1162,1128,1103,1074,1042,1003,996,964,957,947,889,867,809,778,756,745,727,614, 582,553,545,506,432,406,287,264,166,137 LIFSHITZ DUBNIKOVA JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(CC-PVDZ) CALC. . 80.7+/-4-5 KCAL CP @ 200 K 0.85% C10H9 1-methylen A 03/05 G B 129.17846 1.96314392E+01 3.20733859E-02 -1.17484015E-05 1.91973968E-09 -1.15848061E-13 3.10756124E+04 -8.25158201E+01 -1.20688639E+00 5.57000852E-02 5.32772173E-05 -1.23103519E-07 5.70934182E-11 3.82393435E+04 3.26628275E+01 4.06095849E+04 C10H9 2-METHENYL-INDENE 1 2 22.8241 84.2424 101.8920 ~0.2919 3 3243,3205,3198,3186,3174,3167,3144, 3067,3144,3067,3031,1635,1614,1542,1501,1473,1424,1408,1393,1282,1215,1193,1179, 1160,1152,1113,1038,991,981,963,930,886,877,873,821,808,797,759,728,663,597(2), 546,488,469,448,427,278,269,199 LIFSHITZ DUBNIKOVA JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(CC-PVDZ) CALC. POLYNOMIAL NOT CALC. 63.7+/-4-5 KCAL C10H10 1,2-DIHYDRO-NAPHTHALENE 1 29.06046 72.379179 98.883363 3123,3108,3106,3092,3087,3082,3007,3000,2930,2915,1644, 1606,1572,1480,1446,1440,1429,1388,1353,1328,1311,1268,1216,1201,1180,1154,1151, 1141,1105,1037,1014,998,945,936,919,902,879,851,795,773,738,732,682,672,574, 540,490,472,408,376,343,258,148,131. CURRAN ET AL JPCRD 29,(2000),463. HF(298) PEDLEY & RYLANCE 1977 CP @ 6000 K 0.59% 1-2-C10H10 T 7/98 G B 130.18940 1.92211178E+01 3.51247274E-02 -1.27719042E-05 2.07903232E-09 -1.25191968E-13 4.39595221E+03 -8.19390283E+01 -1.92135165E-01 4.50394780E-02 8.64482370E-05 -1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 1.40900666E+04 C10H10 1,1'-BICYCLO-2,4-PENTADIENE 1,1'-(C5H5)2 2 1 26.1914 89.7022 89.9448 12.1181 1 524.6 CM-1 3247(2),3234(2),3219(2),3207(2),2992,2985,1662.5(2),1576(2),1420.5(2),1339, 1331,1311,1283,1209,1204,1145,1132,1121.5(2),1076,1045,1032,1015,1007,955(2), 952(2),926,880,857,823,813,803,781,727,719,698,656,561,548,398,304,246,129,98.2 BURCAT B3LYP CALC NIST 94 . 320.336 KJ 291.625 KJ CP @ 200 K ***1.2%*** C10H10 1,1'(C5H5)2 A 05/05 G B 130.18640 1.96542923E+01 3.33886286E-02 -1.20413130E-05 1.94963753E-09 -1.16973259E-13 2.53473433E+04 -8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 C10H10 2,2'-BICYCLO-2,4-PENTADIENE 2,2'-(C5H5)2 2 1 19.6196 104.5829 121.4567 4.9592 1 524.6 CM-1 3049(2),3035,3032,3021(2),2879,2876,2852(2),1632,1621,1566,1553,1415,1412, 1357,1344,1312,1297,1244,1232,1185,1124.4(2),1093(2),975,969,960(2),931,923, 919(2),896,870,842,787,775(2),692.7(2),514,508,429,414,350,338,260,135,112.4 MELIUS P81BZ BAC/MP4 CALC 1987 318.773 KJ 291.056 KJ CP @ 200 K 0.92% C10H10 2,2'-bicy A 05/05 G B 130.18640 1.99458236E+01 3.42958364E-02 -1.25867035E-05 2.05828616E-09 -1.24255710E-13 2.51825371E+04 -8.24439577E+01 1.61705400E+00 3.92928205E-02 9.65351318E-05 -1.66381633E-07 7.25256141E-11 3.22188755E+04 2.25929681E+01 3.50057641E+04 C10H10 1-METHYLINDENE 1 1 32.5366 67.9524 95.7494 0.5249 3 760. CM-1 3217,3196,3193,3183,3171,3165,3113,3103, 3031,2991,1660,1645,1612,1488.7(2),1466(2),1398,1389,1348,1303,1293,1241,1221, 1180,1166,1127,1098,1076,1068,1043,1009,994,963,950,910,888,866,810,779,753,740, 728,617,577,552,526,443,411,289,275,243,166 LIFSHIZ DUBNIKOVA QCISD(T)//B3LYP/(CC-PDVZ) CALC JPC A 108,(2004),3430 . 44.2 KCAL CP @ 200 K 0.82% C10H10 1-meIndene A 03/05 G B 130.18640 1.87280048E+01 3.47483381E-02 -1.25510575E-05 2.03419466E-09 -1.22127557E-13 1.28512382E+04 -7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05 -1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04 C10H10 2-METHYLINDENE 1 1 22.7818 88.3663 110.1120 0.5249 3 760. CM-1 3197,3195,3182,3171,3164,3112,3058,3044, 3015,3009,1672,1660,1627,1494,1491,1457,1448,1411,1401,1387,1333,1319,1248,1222, 1177,1167,1146(2),1113,1042(2),1001,994,955,935,894,878,876,854,803,773,737,651, 604,568,477,438,431,421,299,247,213,158 LIFSHIZ DUBNIKOVA QCISD(T)//B3LYP/(CC-PDVZ) CALC JPC A 108,(2004),3430 . 41.5 KCAL CP @ 200 K 0.72% C10H10 2-meIndene A 03/05 G B 130.18640 1.86540860E+01 3.48863580E-02 -1.26166897E-05 2.04645995E-09 -1.22929258E-13 1.15449258E+04 -7.76150716E+01 1.18875957E+00 4.18832401E-02 8.16146240E-05 -1.44935702E-07 6.30963635E-11 1.82030553E+04 2.21078212E+01 2.08834916E+04 C10H10 3-METHYLINDENE 1 1 33.5942 67.1961 99.74324 0.5249 3 760. CM-1 3203,3196,3184,3172,3165,3116,3072,3042, 3020,3014,1679,1659,1626,1492,1489,1461,1449,1413,1404,1386,1343,1311,1259,1222, 1188,1166,1134,1127,1084,1054,1043,1012,995,962,958,936,877,845,793,773,753,738, 687,599,557,532,463,454,424,263,229,215,163 LIFSHIZ DUBNIKOVA QCISD(T)//B3LYP/(CC-PDVZ) CALC JPC A 108,(2004),3430 . 41.4 KCAL CP @ 200 K 0.82% C10H10 3-meIndene A 03/05 G B 130.18640 1.86534258E+01 3.48729778E-02 -1.26087006E-05 2.04483255E-09 -1.22817979E-13 1.14946902E+04 -7.75807785E+01 1.10113789E+00 4.21733126E-02 8.14199002E-05 -1.45129384E-07 6.32747506E-11 1.81679841E+04 2.25601758E+01 2.08331700E+04 C10H13 BICYCLO-PENTENE-YL RADICAL C5H7-C5H6* 1 2 53.77 KCAL PM3 HF298=42.22 KCAL; AM1 HF298=45.11 KCAL CP @ 1600 K 0.25% C10H13 S 8/01 G F 133.21322 1.02070888E+01 -2.70757680E-04 2.11426140E-06 -3.48818749E-10 1.82240205E-14 2.25699502E+04 -4.95500000E+01 -2.49398622E+00 2.70221902E-02 -1.26472303E-05 -4.41162084E-09 4.22721779E-12 2.67189502E+04 1.85757346E+01 2.70579601E+04 C10H14 1,1-BICYCLOPENTENE C5H7-C5H7 2 21.70 KCAL PM3 HF298=14.03 KCAL; AM1 HF298=15.09 KCAL CP @ 1500 K 0.34% C10H14 S 8/01 G F 134.22116 2.15325793E+01 4.14035837E-02 -1.45146602E-05 2.45958560E-09 -1.61513614E-13 -4.12936399E+02 -9.28924876E+01 -9.12022862E+00 1.04360219E-01 -2.89513972E-05 -4.05478829E-08 2.48433320E-11 9.32469775E+03 7.11959534E+01 1.09198016E+04 C10H15 JP-10 RADICAL IN MIDAPEX POSITION 1 2 30.37695 70.70838 80.0308 164.3,190.2,247.6,309,347,401,502,574,601,837,689, 766,797,857,864,918,969,979,1013,1017,1029,1040,1069,1077,1104,1120,1132,1141, 1150,1158,1162,1165,1186,1193,1199,1230,1246,1251,1263,1288,1293,1328,1342,1357, 1367,1406,1407,1416,1419,1424,1429,1451,1494,1505,2963,2980,3048,3057,3061,3077, 3079,3124,3127,3128,3131,3137,3163,3179,3332 AM1 CALC DISSOC REACT 25.251 KCAL CP @ 200 K ***1.57%*** C10H15 JP10 RAD. S 4/01 G B 135.22910 1.77659083E+01 4.93981255E-02 -1.78151191E-05 2.88413387E-09 -1.73012768E-13 2.12676000E+03 -7.93158625E+01 4.06425019E+00 -8.85014262E-03 2.70737895E-04 -3.58057275E-07 1.44165309E-10 1.01359022E+04 1.35328228E+01 1.27067240E+04 C10H15 JP-10 RADICAL ON SIDE TERTIARI CARBON 1 2 31.92075 72.2657 79.747 165.4,192.8,247,319,400,493,554,570,617,668,756, 796,841,863,924,957,973,988,996,1005,1017,1045,1052,1077,1106,1121,1140,1149, 1150,1152,1159,1172,1187,1202,1227,1247,1264,1265,1283,1291,1318,1337,1350,1358, 1406,1411,1419,1423,1429,1437,1458,1471,1496,1533,2951,2968,3048,3061,3064,3077, 3081,3103,3124,3130,3131,3132,3140,3162,3169 AM1 CALC DISSOC REACT 23.021 KCAL CP @ 200 K ***1.68%*** JP-10 RADICAL ca S 4/01 G B 135.22910 1.71750303E+01 5.00688372E-02 -1.80894713E-05 2.93199618E-09 -1.76025519E-13 1.10344712E+03 -7.67084714E+01 4.09401552E+00 -1.32979467E-02 2.82520168E-04 -3.69512358E-07 1.48106488E-10 9.11922658E+03 1.37914313E+01 1.15845509E+04 C10H15 CY-C5H8*-CY-C5H7 1-CYCLOPENTENE-2-CYCLOPENTANE-1'-YL 1 2 29.00696 99.0997 100.4662 26.394 2 1116 CM-1 3271,3253,3241,3122,3117,3112,3111(2),3061,3060,3044,3035,3029,3029,3022, 3018,1809,1495,1448,1430,1426,1422,1415,1412,1394,1389,1381,1373,1323,1322,1312, 1302,1276,1249,1221,1197,1194,1186,1168,1160,1155,1150,1143,1126,1110,1099,1086, 1068,1065,1030,988,954,896,850,815,807,778,742,724,681,622,527,389,357,231,214, 118.6,79.83,65.57 AM1 CALC. BURCAT ESTIMATION. MAX LSST SQ ERROR CP 41.0+/-30 KCAL C10H15 Bicyclo Rad S 4/01 G C 135.22910 1.84393065E+01 4.76714255E-02 -1.71362510E-05 2.76798038E-09 -1.65779033E-13 1.02318584E+04 -7.49531448E+01 6.84657726E+00 -9.88983515E-03 2.55025973E-04 -3.35019934E-07 1.34613901E-10 1.73755191E+04 5.50779160E+00 2.06318833E+04 C10H16 JP-10 TETRAHYDRO-DI-CYCLOPENTADIENE ALSO 4,7-METHANO-1H-INDENE, OCTAHYDRO 1 1 1 1102.9905 31.2575 38.1094 71.1222 61.8407 81.9346 66.1194 131.2, 175.7,267.5,313.3,315.7,393.5,490,529,548,665,732,745,784,819,855,856,880,885, 904,908,917,946,953,982,989,1031,1039,1042,1044,1062,1126,1142,1157,1181,1192, 1197,1215,1239,1249,1276,1288,1293,1299,1304,1314,1317,1330,1336,1354,1358,1477, 1479,1481,1487,1499,1511,2986,2990,2994,3000,3004,3012,3013,3015,3034,3037,3040, 3043,3046,3049,3056,3057 157.3,221.1,273.9,283.7,337.1,440.3,451.4,499.2,619,663,696,744,788,813,817, 840,862,876,889,920,930,952,960,971,975,1026,1031,1055,1071,1109,1123,1133,1146, 1170,1187,1189,1226,1243,1262,1268,1291,1295,1307,1313,1317,1324,1329,1348,1351, 1359,1477,1483,1486,1493,1498,1520,2991,2994,3002,3006,3008,3013,3019,3021,3031, 3034,3041,3047,3049,3050,3055,3067 R.JAFFE NASA GLEN, GAUSSIAN CBS-QB3 CALC DEC. 2000. VIBRATIONS SCALED BY 0.99. EQ. MIXTURE OF ENDO 0.00342 AND EXO 0.99658 ISOMERS. HF298 CALC ON BASIS OF CYCLOPENTENE (EXO)=-109.853 KJ -20.749 KCAL C10H16 JP-10 G 03/01 G A 136.23404 2.05368497E+01 4.98473675E-02 -1.80332319E-05 2.92541523E-09 -1.75734895E-13 -2.21512904E+04 -9.62958904E+01 1.40803444E+00 1.03009739E-02 2.49234729E-04 -3.50769059E-07 1.44925987E-10 -1.29353245E+04 2.33764250E+01 -1.04804153E+04 C10H19 1,DECENYL-4/5 CH2=CH-CH2-CH*-C5H11 ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. 67.9 KJ CP @ 1500 K 0.37% C10H19 1-deceny T 3/00 G D 139.26086 2.37590285E+01 5.13629059E-02 -1.91904058E-05 3.36468639E-09 -2.24370651E-13 -3.77181269E+03 -8.85479830E+01 4.94076996E+00 6.39894278E-02 5.64163880E-05 -1.18883384E-07 5.24354590E-11 3.56097203E+03 1.85984224E+01 8.16644637E+03 C10H19 1,DECENYL-3 CH2=CH-CH*-C6H11 ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. 2.6 KJ CP @ 1500 K 0.76% C10H19 1-decenyl T 3/00 G D 139.26086 2.47482587E+01 5.14076858E-02 -1.95828774E-05 3.47928330E-09 -2.34079322E-13 -1.20167044E+04 -9.35125879E+01 -2.43834540E+01 2.82492767E-01 -4.99496066E-04 4.71514086E-07 -1.70502072E-10 -1.41157149E+03 1.41304170E+02 3.12706341E+02 C10H20 1-DECENE ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.46% HF298=- C10H20 1-Decene T 3/00 G D 140.26880 2.43784941E+01 5.33879655E-02 -1.99613482E-05 3.50081948E-09 -2.33453944E-13 -2.72997767E+04 -9.49537106E+01 3.47605427E+00 7.65120954E-02 2.93696959E-05 -8.88008675E-08 4.03372569E-11 -1.94418036E+04 2.22701279E+01 -1.49016599E+04 C10H20 2-DECENE-TRANS ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.35% HF298=- C10H20 2-decene- T 3/00 G D 140.26880 2.38184351E+01 5.39053060E-02 -2.01372708E-05 3.52862934E-09 -2.35146707E-13 -2.85920995E+04 -9.22267124E+01 3.74608499E+00 7.49426004E-02 2.93412818E-05 -8.58775012E-08 3.85491667E-11 -2.09365775E+04 2.07575646E+01 -1.63810014E+04 C10H20 3-DECENE-TRANS ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.34% HF298=- C10H20 3-decene- T 3/00 G D 140.26880 2.39013980E+01 5.38878964E-02 -2.01285612E-05 3.52665091E-09 -2.34996859E-13 -2.85617759E+04 -9.25811186E+01 2.73154321E+00 7.88862849E-02 2.51641756E-05 -8.52509662E-08 3.92427894E-11 -2.06898473E+04 2.57333929E+01 -1.62968112E+04 ?? N-C10H21 N-DECYL-1 RADICAL TRC 8/83 DATA TO 3000. K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. -5.51 KJ -57.74 KJ NIST 94 ESTIMATE HF298=-43.8 KJ CP @ 400 K 0.72% C10H21,n-decyl P 10/83 G C 141.27374 2.33759939E+01 5.75362038E-02 -2.10968020E-05 3.46309821E-09 -2.09434030E-13 -1.87658614E+04 -8.68825727E+01 1.48510661E+01 -3.85330874E-03 2.43710502E-04 -3.17547576E-07 1.25908377E-10 -1.27861722E+04 -2.35344919E+01 -6.94448621E+03 N-C10H21 N-DECYL-2 RADICAL ESTIMATED USING NIST-94. EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.34 % HF298=- C10H21 2-decyl T 3/00 G D 141.27674 2.45312418E+01 5.55320406E-02 -2.07239376E-05 3.63129156E-09 -2.42045771E-13 -1.95025142E+04 -9.36436619E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 -1.51902528E-07 6.46180282E-11 -1.20143727E+04 9.80863792E+00 -6.98778401E+03 N-C10H21 N-DECYL-3 OR 4 RADICAL ESTIMATED USING NIST 94 EXTRAPOLATED FROM 1600 K USING WILHOIT'S POLYNOMIALS. CP @ 1500 K 0.38% HF298=- C10H21 3/4-decyl T 3/00 G D 141.27674 2.44433242E+01 5.56583435E-02 -2.07686906E-05 3.63847992E-09 -2.42490501E-13 -1.94765658E+04 -9.31425601E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 -1.51902528E-07 6.46180282E-11 -1.20263999E+04 9.80863792E+00 -6.99981117E+03 C10H22 LIQ. DECANE I.BARIN 1987 HF298LIQ C10H22(L) B 01/00 L C 142.28468 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.77595368E+01 5.43284903E-04 -1.44050795E-06 1.25634293E-09 0.00000000E+00 -4.74783720E+04 -1.64025285E+02 -3.62064632E+04 N-C10H22 N-DECANE BUREAU OF MINES BULL 666 1974 DATA TO 1500. K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. CP @ 1300 K 0.70 % HF298=- N-C10H22 DECANE T 5/99 G B 142.28468 2.94782956E+01 4.90518943E-02 -1.70317179E-05 2.72919300E-09 -1.63370772E-13 -4.43022624E+04 -1.24062121E+02 1.54328173E+01 -1.32979232E-02 2.82480581E-04 -3.65923298E-07 1.45372117E-10 -3.58632831E+04 -2.79454341E+01 -3.00118419E+04 C10H7C*O NAPHTHALDEHYDE RADICAL 2 51.315652 100.57912 151.92712 3128,3126,3118,3114,3107,3099,3097,1809,1622,1584,1562,1507, 1447,1434,1374,1379,1360,1243,1222,1194,1155,1149,1133,1071,1022,994,962,948, 927,905,854,846,791,782,763,727,723,624,612,523,511,494,459,430,392,327,213,178, 170,153,78.3 CURRAN ET AL. JPCRD 29,(2000),463 HF(298) MARINOV ET AL, COMB. SCI. TECHNOL, 116-117,(1996),211. CP @ 1300 K 0.55% 1-C10H7C*O Radic T 7/98 G B 155.17598 2.27592940E+01 2.95236092E-02 -1.08144575E-05 1.76929286E-09 -1.06921871E-13 1.06007552E+04 -9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05 -9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04 C10H7CHO NAPHTHALDEHYDE 50.406846 104.13646 154.54331 0.148 2 4.9 KCAL/MOLE 3399,3069,2837,2724,2355,2322, 1945,1811,1775,1713,1631,1588,1579,1517,1460,1411,1404,1373,1347,1252,1221,1218, 1172,1155,1141,1079,1058,1027,971,955,947,921,888,862,806,789,770,758(2),713, 651,616,527,507,492,463,421,389,342,227,206,180,112. NIST WEBBOOK 1997 HF(298) NIST 1994 CP @ 1300 K 0.66% 1-C10H7CHO T 7/98 G B 156.18392 2.42593357E+01 3.16036997E-02 -1.18467358E-05 1.96728679E-09 -1.20096869E-13 -7.83388781E+03 -1.07718994E+02 -3.75140208E-01 6.11007395E-02 4.92528177E-05 -1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03 C11H9 1-C10H7CH2* 1- NAPHTYL METHYLENE RADICAL 2 41.8986174 74.3823227 116.2722486 3193,3128,3121,3118,3106,3105,3099,3096, 3094,1610,1559,1537,1500,1486,1439,1433,1395,1362,1347,1282,1230,1214,1168, 1151,1135,1090,1075,1032,943,941,927,907,862,850,834,779,775,753,718,710,701, 619,566,547,493,492,467,436,433,396,303,232,169,95.8 CURRAN ET AL, JPCRD 29,(2000),463 HF (298) NIST 94 ESTIMATE CP @ 200 K 0.71% 1-C10H7-CH2* T 7/98 G 141.19246 2.18977539E+01 3.26102636E-02 -1.18401218E-05 1.92574628E-09 -1.15903442E-13 2.24571098E+04 -9.41050741E+01 -2.53234304E+00 7.32920338E-02 2.02974707E-05 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 1-C10H7CH3 1-METHYL-NAPHTHALENE 43.9442164 74.3379622 117.7309994 0.51387 3 0.01 KCAL/MOLE 3107,3074,3016,2982, 2956,2978,2749,2321,1924,1856,1820,1795,1744,1680,1601,1512,1470,1447,1398, (1360),1261,(1252),1211,1166,1109,1102,1084,1077,1049,(1026,1022),960,(948,934, 914,874),858,(846,840),787(2),771,711,699,(616),537,532,490,(462),460,(427,404, 269,241,179,161). NIST WEBBOOK 1997 SPECTRUM HF(298) SPEROS & ROSSINI J. PHYS. CHEM. 64,(1960),1723. CP @ 200 K 0.68% 1-C10H7-CH3 T 7/98 G B 142.20040 2.17939213E+01 3.60214098E-02 -1.33228698E-05 2.19304403E-09 -1.33071380E-13 3.16261439E+03 -9.48675403E+01 -1.03043715E+00 6.03358177E-02 5.45655719E-05 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 N-C11H24 UNDECANE TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. -64.60 KCAL N-UNDECANE T 5/99 G C 156.31156 3.41070654E+01 5.07865991E-02 -1.73797396E-05 2.76048145E-09 -1.64248726E-13 -4.88486250E+04 -1.47546600E+02 1.67589055E+01 -1.35771822E-02 3.08216871E-04 -4.00562662E-07 1.59274225E-10 -3.89076869E+04 -3.15628516E+01 -3.25077966E+04 C12D9 O-BIPHENYL RADICAL D9 1 2 33.21 170.83 194.34 8.285 2 1500 CAL 2287,2280,1571,1412,1188,960,869,835,688,300, 2286,2218,1531,1328,1266,1010,826,790,565,110,832,744,627,540,466,160,790,652, 346,2288,2284,2281,1568,1346,983,846,816,590,2285,2279,1566,1345,1272,1070,840, 835,589,355,775,646,539,500,393,232,660,300 BURCAT ZELEZNIK & MCBRIDE NASA TM-83800 1985 386.5 KJ O-C12D9 O- L 12/84 G B 162.25892 0.30123199E 02 0.28328255E-01 -0.10366540E-04 0.16593338E-08 -0.96527116E-13 0.33207789E 05 -0.13520447E 03 -0.73299396E 00 0.89836895E-01 -0.13731275E-04 -0.59427020E-07 0.33702430E-10 0.42943094E 05 0.30028793E 02 0.46486410E 05 C12D10 BIPHENYL D10 4 1 34.79 171.43 8.697 196.03 2 1500. CAL BURCAT ZELEZNIK & MCBRIDE NASA-TM-83800 1985. 138.41 KJ C12D10 L 12/84 G B 164.27302 0.30905060E 02 0.30349988E-01 -0.11095048E-04 0.17755810E-08 -0.10332327E-12 0.28834453E 04 -0.14245210E 03 -0.15793486E 01 0.95059574E-01 -0.14532071E-04 -0.62645597E-07 0.35530079E-10 0.13137422E 05 0.31516678E 02 0.16647502E 05 C12H4OCL4 2,3,6,7 TETRA-CHLORO-DIBENZO-FURAN 1 96.411819 613.4173648 709.82918 3052(3),3051,1623,1595,1584,1551,1488,1473, 1412,1379,1330,1311,1262,1244,1232,1215,1125,1099,1036,981,975,948,926,903,836, 822,796,777,760,732,709,685,676,654,629,577,565,506,473,442,407,392,369,330,282, 260,234,218,186,173,168,126,118,58,53 DOROFEEVA PRIVATE COMMUNICATION DOROFEEVA, IORISH, MOISEEVA J. CHEM. ENG. DATA (1999) 44,516-523. . -50.+/-10. KJ CP @ 1300 K 0.50 % C12H4Cl4O 2367 T 7/02 G B 305.97036 3.37203056E+01 2.59531836E-02 -9.73623386E-06 1.61792141E-09 -9.88243946E-14 -1.99774739E+04 -1.46328547E+02 8.35008122E-01 1.05239112E-01 -5.23532685E-05 -2.50611331E-08 2.27966335E-11 -1.04387906E+04 2.60267825E+01 -6.01358348E+03 C12H4CL4O 2,4,6,8 TETRA-CHLORO-DIBENZO-FURAN 2 197.9089427 445.5922441 653.5011868 3053(2),3051,3050,1624,1588,1582,1542,1489, 1474,1404,1378,1333,1309,1265,1254,1244,1214,1129,1086,1000,967,952,910,890,884, 879,851,825,815,769,768,742,701,683,640,574,568,568,547,401(2),392,386,367,363, 315,231,219,209,194,170,166,145,105,78,39 DOROFEEVA PRIVATE COMMUNICATION DOROFEEVA, IORISH, MOISEEVA J. CHEM. ENG. DATA (1999) 44,516-523. BURCAT ET AL JPCRD 32 (2003),443 . -58.+/-10. KJ CP @ 1300 K 0.50 % C12H4Cl4O 2468 T 7/02 G B 305.97036 3.37653037E+01 2.59089918E-02 -9.71934006E-06 1.61507981E-09 -9.86493891E-14 -2.09499311E+04 -1.46904227E+02 1.21277591E+00 1.03027906E-01 -4.71999359E-05 -3.02796418E-08 2.47102816E-11 -1.14514343E+04 2.40113931E+01 -6.97575684E+03 C12H4O2CL4 2,3,7,8 TETRA-CHLORO-DIBENZO-DIOXIN 4 1 96.39084 752.11956 847.4184 3235.5(4),1683,1648,1629,1613,1531,1519,1427,1401, 1349,1346,1320,1269,1261,1244,1192,1188,1135,1132,992,938,900,884(2),852(2),794, 762,693,668,664,652,645,625(2),559,542,499,459,451,448,392.5(2),382,328,286,258, 230,222,200,185.3,173,138.3,113.35(2),49.43,20.07 MHIN, CHOI & CHOI JACS 123, (2001),3584-SUPPLEMENT. DOROFEEVA ET AL JPC 107 (2003),2848 . 136.1+/-10. KJ HF298=-164.0+/-15. KJ REF=DOROFEEVA, IORISH, MOISEEVA J. CHEM. ENG. DATA (1999) 44,516-523. CP @ 1300K .49 % C12H4O2Cl4 2378 T 8/03 G C 321.97336 3.55551539E+01 2.68113836E-02 -1.00051732E-05 1.65726833E-09 -1.01016088E-13 -3.09230657E+04 -1.55001248E+02 8.42161972E-01 1.18543424E-01 -8.34715750E-05 7.54873814E-09 1.04548677E-11 -2.11713374E+04 2.51859725E+01 -1.63689742E+04 C12H4O2CL4 1,3,6,8 TETRA-CHLORO-DIBENZO-DIOXIN 2 177.08439 530.21625 707.20877 3246(2),3240(2),1669,1651,1619(2),1513,1509,1457, 1441,1355,1338,1326,1267,1245,1235,1218,1193,1111.5(2),989,963,867.5(2),865, 858,852(2),827,703(2),682,668,590,576(2),564,537,535,486,463,410,402,372,357, 350,298,249,223,203,198,158.5,156.3,154.6,127.9,104.64,48.35,20.12 MHIN, CHOI & CHOI JACS 123,(2001),3584-SUPPLEMENT. DOROFEEVA ET AL. JPC 107 (2003) 2848 . 128.7+/-17 KJ F298=-173.0+/-15. KJ REF=DOROFEEVA, IORISH, MOISEEVA J. CHEM. ENG. DATA 44,(1999),516-523. CP @ 1300 K 0.50 % C12H4O2Cl4 1368 T 8/03 G B 321.97336 3.55414842E+01 2.68126078E-02 -1.00031234E-05 1.65667276E-09 -1.00969542E-13 -3.00259258E+04 -1.53915980E+02 1.27697078E+00 1.15874285E-01 -7.75840253E-05 1.89840979E-09 1.24410316E-11 -2.03341181E+04 2.42875879E+01 -1.54789639E+04 C12H4CL4O3 DIBENZO-P-DIOXINE 1,3,6,8-TETRACHLORO-2-OL 1 1 183.06492 587.55552 770.61573 2 1116.8 CM-1 3855,3062,3058,3057,1800,1795,1766,1761,1637,1611,1598,1555,1512, 1426,1404,1337,1330,1326,1289,1241,1174,1114,1105,1033,957,940,932,922,902,839, 800,768,729,725,690,661,626,587,565,535,527,514,452,403,401,378,362,343,314, 299,289,274,203(2),198,169,158.4,149.2,112.4,106.3,92.9,41.9 PM3 DOROFEEVA J.CEDATA 44,(1999),516 + BOZZELLI'S INCREMENTS BURCAT ET AL JPCRD 32 (2003),443 . -295.37 KJ CP @ 1300 K 0.51% C12H4Cl4O3 1368 T 7/02 G B 337.97276 3.65131711E+01 2.81939174E-02 -1.05065989E-05 1.73890011E-09 -1.05936213E-13 -5.03536098E+04 -1.58210338E+02 1.91091018E+00 1.26862273E-01 -1.12283816E-04 4.42202105E-08 -4.87612341E-12 -4.08260774E+04 2.00659755E+01 -3.55246431E+04 C12H4O2CL5 2,4-DICHLORO-PHENOXY-1'3'5'-TRICHLORO-PHENYL-6-2'-ETHER RADICAL CL2C6H2(O*)-O-C6H2CL3 1 2 212.47412 647.327722 661.92080 (TCB)=84.51393 (DCP)=74.007 1116. 3059,3056,3048,3042,1878,1766,1754,1673,1626,1571,1517,1448,1414,1385,1315, 1308,1263,1191,1162,1156,1090,1079,962,946,937,924,924,897,871,812,789,766,755, 716,643,571,553,541,530,518,481,449,423,389,370,365,338,323,310,263,220,194,186, 185,169,149,131,129,81.2,57.7,30.5 MOPAC6 PM3 NIST 94 EST+ DOROFEEVA 1,3-CL CORRECTION BURCAT ET AL JPCRD 32 (2003),443 . -30.62+/-6. KCAL CP@ 1300 K 0.47% C12H4O2Cl5 T 7/02 G B 357.42606 3.75648982E+01 2.59919632E-02 -9.72467483E-06 1.61312689E-09 -9.84098487E-14 -3.03064243E+04 -1.54117133E+02 4.22121227E+00 1.20295993E-01 -1.01743807E-04 3.21160499E-08 4.57455537E-13 -2.11786130E+04 1.76118180E+01 -1.54084943E+04 C12H4O2CL6 2,4,6 TRICHLORO-CYCLOHEXA-3,5-DIENE-1-QUINOL-2,2-1',3',5' TRICHLORO- PHENYL-ETHER SYMNO=1 1 246.48589 629.756 762.77137 (TCP)=72.5050 (TCP-O-)=133.1776 2 1116. 3059, 3055,3044,3040,1973,1842,1828,1767,1749,1574,1512,1417,1383,1333,1308,1300,1205, 1177,1158,1139,1085,1077,987,947,941,924,919,903,850,798,790,787,740,716,666, 621,570,552,545,531,516,434,424,405(2),372,370,354,338,324,282,220,198,193, 186.5,182.6,149,147.1,142.2,130.8,113.8,101.8,50.6,34.15 PM3 + PM3-UHF HF IS VERY ROUGH ESTIMATION. BURCAT ET AL JPCRD 32 (2003),443 CP @ 1300 K .46% C12H4O2Cl6 T 7/02 G B 392.87876 4.01072662E+01 2.64099729E-02 -9.87725138E-06 1.63801070E-09 -9.99097640E-14 -3.33135529E+04 -1.66495471E+02 4.08550482E+00 1.35862415E-01 -1.33900143E-04 6.18063889E-08 -9.67607715E-12 -2.38039098E+04 1.72309606E+01 -1.76125833E+04 C12H4CL6O2 C6HCL3OH-C6HCL3OH 2,4,6,2',4',6'-HEXACHLORO-BIPHENYL-3,3'-DIOL. 2 225.75674 649.18009 662.57204 (OH)=0.14248 (TCP-TCP)=66,590 2 2 1116.8 1116 CM-1 3622,3617, 3005,3003,1776,1751,1737,1732,1657,1566,1563,1539,1484,1431,1418,1382,1265,1263, 1227,1182,1167,1125,1081,955,953,905,818,814,802,773,730,726,700,694,628,612, 609,596,561,543,539,455,413,392,378,370,358(2)327,326,303,300,234,198,195,188, 168,167,138.7,106.3,105.7,93.3,90.8 THERM ESTIMATE. BURCAT ET AL JPCRD 32 (2003),443 -76.94+/-8.KCAL CP @ 1300 K 0.45% C12H4CL6O2 T 7/02 G B 392.87876 4.05461312E+01 2.56337627E-02 -9.51429616E-06 1.57080093E-09 -9.55422998E-14 -5.44633251E+04 -1.75242091E+02 1.01096879E+00 1.60030359E-01 -1.94327598E-04 1.24220560E-07 -3.27934340E-11 -4.46448886E+04 2.31584095E+01 -3.87174903E+04 C12H5CL3O3 DIBENZO-DIOXINE-2,4,7-TRICHLORO-9-OL 1 1 139.99955 516.76912 656.57445 (OH)=0.1425 2 1116. 38804,3129, 3053,3041,1811,1802,1770,1763,1663,1629,1597,1552,1485,1448,1412,1385,1353,1344, 1311,1277,1202,1169,1144,1109,1003,945,933,926,921,908,898,854,763,732,721,713, 621,580,569,567,563,533,531,501,463,392,368,356,344,302,271,257,205(2),195,173, 172,154.2,119.3,113.1,53.9 PM3 CALC DOROFEEVA J.CEDATA,44,(1999),516 + BOZZELLI'S INCREMENTS. BURCAT ET AL JPCRD 32 (2003),443 . -348.99 KJ CP @ 1300 K 0.53% C12H5OCl3O3 T 7/02 G B 303.52800 3.39369877E+01 3.03479314E-02 -1.12471012E-05 1.85475240E-09 -1.12714824E-13 -5.61302876E+04 -1.47572708E+02 1.31429187E+00 1.16707532E-01 -8.54167896E-05 1.75329916E-08 4.64182974E-12 -4.68346313E+04 2.20874195E+01 -4.19733021E+04 C12H5CL4O2 RADICAL 2,4-DICHLOROPHENOXY-1'4'-DICHLOROPHENYL-6-2'-ETHER 1 2 187.95423 618.62154 651.94394 (DCP)=79.988 (DCB)=48.609 2 2 1116 CM-1. 1116 CM-1 3069,3060,3054, 3048,3036,1879,1773,1760,1674,1644,1576,1523,1432,1409,1382,1312,1300,1273,1186, 1170,1159,1128,1095,1065,994,974,935,928,913,905,879,857,787,768,745,722,664, 617,571,540,534,502,482,444,410,393,391,368,343,320,284,257,214,195,174,161,155, 130,111,52.4,33.79 PM3 NIST 94 ESTIMATE + DOROFEEVA'S 1,3-CL INCREMENTS. BURCAT ET AL JPCRD 32 (2003),443 . -20.44+/-6 KCAL CP @ 1300 K 0.49% C12H5CL4O2 RAD T 7/02 G B 322.98130 3.52447272E+01 2.79218605E-02 -1.03851978E-05 1.71610191E-09 -1.04418334E-13 -2.45877120E+04 -1.44677645E+02 3.38993539E+00 1.11904345E-01 -7.74499372E-05 6.65933244E-09 9.88939812E-12 -1.56038201E+04 2.07711496E+01 -1.02857486E+04 C12H5CL4O3 BENZO-P-DIOXINE-HEXA-3,5,-DIENE-2-YL-1-OL-1,3,6,8-TETRACHLORO RADICAL 1 2 190.5625 565.80715 723.24222 (OH)=0.1364 2 1116. CM-1 3887,3068,3061,3057,3056,1788,1784,1775,1672,1608, 1565,1497,1440,1412,1379,1361,1327,1317,1274,1247,1194,1173,1125,1103,1101,993, 943,930,925,913,885,878,855,765,731,712,685,621,607,566,564,541,536,511,485,460, 414,401,373,352,343,303,294,275,247,217,194,177.4,168.6,153.4,131,108.2,98.9, 78.9,31.5 PM3-UHF HF CP @ 1300 K 0.49% C12H5CL4O3 Rad T 7/02 G B 338.97710 3.78627024E+01 2.95127522E-02 -1.09455092E-05 1.80598949E-09 -1.09795646E-13 -6.73987047E+04 -1.64422619E+02 1.68663349E+00 1.30749832E-01 -1.08062036E-04 3.28510707E-08 9.00638451E-13 -5.74323575E+04 2.21930259E+01 -5.20074424E+04 C12H5CL4O3 BENZO-P-DIOXINE-HEXA-1,4-DIENE-2-YL-1,3,6,8-TETRACHLORO RADICAL 1 2 187.92913 582.17979 756.07331 (OH)=0.1364 2 1116. CM-1 3888,3062,3059,3051,2852,1791,1785,1745,1653,1616, 1565,1514,1415,1370,1359,1348,1335,1325,1308,1301,1204,1174,1111,1090,1044,1014, 1011,953,941,922,917,900,839,804,735,727,716,666,623,623,620,576,566,535,512, 474,449,401,372,365,349,344,309,274,264,227.9,203.6,198.2,191.8,166.3,155.9, 148.6,119.2,92.1,58.29,43.59 PM3 VERY ROUGH ESTIMATE FROM DOROFEEVA J.CEDATA,44,(1999),516 + BOZZELLI'S INCREMENTS. BURCAT ET AL JPCRD 32 (2003),443 -76.91+/-15. KCAL CP @ 1300 K 0.49% C12H5O3CL4 DOH2 T 7/02 G B 338.97710 3.77083528E+01 2.97513020E-02 -1.10549800E-05 1.82623859E-09 -1.11115340E-13 -5.41069240E+04 -1.63825524E+02 2.53394872E+00 1.22701309E-01 -8.73952730E-05 1.16842390E-08 8.59557448E-12 -4.41665971E+04 1.89081184E+01 -3.87023938E+04 C12H5CL5O2 2,4-DICHLORO-PHENOL-TRICHLORO-1',3',5'-PHENYL-6-6'ETHER CL2C6H2(OH)-O-C6H2CL3 1 1 236.93934 577.550849 706.86084 (TCB)=84.797 (DCP)=73.905 (OH)=0.1364 1116. 3855,3062,3058,3053,3045,1781,1773,1767,1752,1623,1581,1565,1515, 1451,1429,1384,1347,1330,1292,1200,1174,1159,1107,1081,996,949,939,926,921,908, 895,815,789,749,737,729,618,573,565,552,534,530,521,435,424,406,375,371,357,336, 316,297,272,217,196.4,191.4,186.2,180,151.5,142.4,139.4,83.3,76.9 MOPAC PM3 NIST 94 EST + DOROFEEVA 1,3-CL CORRECTION + BOZZELLI ORTHO-CL-OH CORRECTION. BURCAT ET AL JPCRD 32 (2003),443 . -59.79+/-5. KCAL CP @ 1300 K 0.46% C12H5O2Cl5 T 7/02 G B 358.43400 3.78525022E+01 2.75151028E-02 -1.01717210E-05 1.67476906E-09 -1.01670506E-13 -4.51095646E+04 -1.58966651E+02 2.58418823E+00 1.34823485E-01 -1.32609390E-04 6.23672196E-08 -1.03965199E-11 -3.57970280E+04 2.09115787E+01 -3.00873244E+04 ?? C12H6CL2O 1,6 DICHLORODIBENZOFURAN 1 1 93.59345 245.04105 338.6345 3237,3230,3224,3220,3202,3200,1677,1645,1632,1620,1524,1511, 1462,1454,1394,1370,1307,1282,1264,1226,1199,1172,1166,1093,1084,1050,972,967, 941,907,893,865,861,795,785,750,729,710,673,593,589,577(2),540,506,487,411,386, 336,330,304,228,180,179,133,99,66 ZHU & BOZZELLI JPCRD 32,(2003), 1713-1735. 25.245 KJ 5.2+/-24.7 KJ CP @ 1300 K .53% 1,6-dichlorodibe T 03/04 G B 237.08084 2.81578763E+01 3.03232866E-02 -1.11703384E-05 1.83469653E-09 -1.11185273E-13 -1.18306517E+04 -1.22613443E+02 -2.21247366E-01 8.28615357E-02 5.27378281E-06 -8.18593533E-08 4.29796179E-11 -2.89667449E+03 2.97876049E+01 6.25412682E+02 C12H6CL2O2 1,6-DICHLORODIBENZODIOXIN 2 1 100.29268 291.14376 391.43551 3232(2),3225(2),3208,3207,1673,1660,1630,1625, 1529,1516,1506,1488,1366,1340,1336,1277,1252,1250,1215,1196,1175,1165,1096,1090, 964,959(2),924,892,891,857,830,775,774,705,693,681,666,617,558,550,546,537,533, 517,432,415,367,356,307,280,248,214,174,155,136,57,31 ZHU & BOZZELLI JPCRD 32,(2003),1713 -67.92+/-26.6 KJ -89.3+/-26.6 KJ HF298=-86.2+/- 30.0 KJ REF=DOROFEEVA & YOUNGMAN JPC-A,107,(2003),2848 CP @ 1300 K 0.53 % C12H6CL2O2 T 02/04 G B 253.08024 3.05265612E+01 3.09553854E-02 -1.14148452E-05 1.87613213E-09 -1.13750031E-13 -2.40176018E+04 -1.33835136E+02 -4.61821759E-01 9.62418938E-02 -2.03839914E-05 -5.84410503E-08 3.48744532E-11 -1.46011026E+04 3.07817718E+01 -1.07402601E+04 C12H6CL4O2 2,4-DICHLOROPHENOL-6-2'-1',4'-DICHLOROPHENYL ETHER 1 1 182.571414 604.682426 676.9218 (DCP)=48.6075 (DCB)=79.9177 (OH)=0.1369 1116 3854,3071,3062,3061,3055,3046,1780,1773, 1769,1761,1622,1581,1566,1525,1450,1427,1383,1348,1328,1289,1187,1174,1171,1129, 1106,1067,1001,987,939,936,923,904,895,860,788,746,736,720,663,615,576,563,548, 524,474,442,411,399,392,375,353,321,302,268,258,221,199,189,164,154,142,107,85.8 ESTIMATED FROM NIST94 + DOROFEEVA & BOZZELLI CORRECTIONS. BURCAT ET AL JPCRD 32 (2003),443. -49.61 KCAL CP @ 1300 K 0.48% C12H6CL4O2 T 7/02 G C 323.98564 3.56559433E+01 2.93270279E-02 -1.07879184E-05 1.77037207E-09 -1.07228492E-13 -3.94205538E+04 -1.49929054E+02 2.02056763E+00 1.25248291E-01 -1.05426156E-04 3.37523170E-08 2.63176879E-13 -3.02692977E+04 2.30604963E+01 -2.49645788E+04 C12H7 C10H7CC* 1-ETHYNYL NAPHTHALENE RADICAL 2 56.378083 87.350853 143.58234 3143,3132,3123,3122,3113,3103,3102,1805, 1604,1558,1541,1503,1438,1429,1393,1374,1324,1255,1221,1198,1163,1151,1132,1076, 1030,1015,967,948,934,895,861,848,788,779,755,723,648,628,557,526,523,471,452, 437,411,328,306,184,165,118,92.2 CURRAN ET AL. 29,(2000),463. HF(298) NIST 1994 200 K 0.56 CP @ 1-C10H7-CC* Radi T 7/98 G B 151.18758 2.28546479E+01 2.94181299E-02 -1.07719402E-05 1.76194604E-09 -1.06462481E-13 7.31301345E+04 -9.62295750E+01 -1.91438001E-01 6.57353329E-02 2.42664513E-05 -9.15358223E-08 4.48817973E-11 8.06649452E+04 2.89829391E+01 8.35842882E+04 C12H8 ACENAPHTHYLENE 2 463 E-114 DOROFEEVA & GURVICH IVTAN PREPRINT 259.7 KJ HF298=258+/-5.9 KJ REF=NIST WEBBOOK CP @ 1300 K 0.47 % C12H8 ACENAPHTH T 12/00 G 152.19552 1.93183637E+01 3.90205238E-02 -1.63352587E-05 3.10041991E-09 -2.19199281E-13 2.15445149E+04 -8.32372261E+01 -2.81264181E+00 7.04681002E-02 3.15341955E-05 -1.05176189E-07 5.08713845E-11 2.88462829E+04 3.75755975E+01 3.12345526E+04 C12H8 C10H7CCH 1-ETHYNYL NAPHTHALENE 57.461762 89.485562 146.94732 3413,3132,3129,3120,3117,3107,3099,3096,2142,1621, 1586,1574,1510,1451,1433,1393,1384,1344,1255,1224,1215,1163,1153,1139,1073,1029, 1013,954,938,922,822,850,848,787,781,762,724,686,635,596,571,565,532,507,479, 462,441,431,359,337,200,171,132,102. CURRAN ET AL. JPCRD 29,(2000), HF(298) WANG & FRENKLACH J. PHYS. CHEM 98,(1994),11465. CP @ 1300 K 0.53% C10H7-CCH T 7/98 G B 152.19552 2.34108373E+01 3.12979308E-02 -1.13777419E-05 1.85217551E-09 -1.11546889E-13 3.49196941E+04 -1.00594596E+02 -2.59169367E+00 8.63306190E-02 -1.76590976E-05 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 C12H8O DIBENZOFURAN 2 31.1705 139.72989 176.8996 3053(4),3050(4),1622,1601,1584,1564,1510,1499,1444,1416,1389,1385,1305,1290, 1261,1247,1209,1171(2),1123,1107,1048,1011,1010,1007,986,970,949,888,842,832, 823,796,752,738,705,674,623,617,597,579,518,500,458,,430,406,322,289,244,138,118 DOROFEEVA, PRIVATE COMMUNICATION DOROFEEVA, IORISH, MOISEEVA J. CHEM. ENG. DATA (1999) 44,516-523. 55.2 KJ HF298=47.3+/-4.8 KJ REF=NIST WEBBOOK 2000 SABBAH & ANTIPINE 1987 CP @ 200 K 0.79%, CP @ 1300 K 0.59% C12H8O T 2/02 G C 168.19492 2.38928699E+01 3.42239370E-02 -1.25916314E-05 2.06592304E-09 -1.25089220E-13 -4.81449779E+03 -1.07327684E+02 -1.94754604E+00 6.63215475E-02 5.55418713E-05 -1.35401425E-07 6.29515620E-11 4.01745217E+03 3.50605098E+01 6.63742782E+03 C12H8O2 DIBENZO-P-DIOXIN 4 39.2555 176.1272 215.3827 3053(4),3051(4),1634,1593,1586,1572,1505,1502,1438,1429,1407,1399,1316,1310, 1293,1263,1245,1222,1172,1171,1136,1112,1031,1019,1008(2),954,953,873,859,847, 842,829,737,727(2),690,689,653,645,583,547,478,459,457,455,436,373,298,254.5, 246.5,219,114.7,50.96 DOROFEEVA UNPUBLISHED RESULTS, PIMENOVA ET AL J.CHEM. THERMO 34 (2002),385. . 50.1+/-2.2 KJ HF298=-59.2+/-3.8 KJ. REF=CHIRICO ET.AL J.CHEM.TERMODYNAM 22,(1990),1075-1096 HF298(SOLID)=-148.7 +/-4.4 KJ NIST WEBBOOK 2000, LUKYANOVA, KOLESOV ET AL ZH. FIZ. KHIM,71 (1997), 406-408 CP @ 1300 K 0.56% C12H8O2 T 8/03 G B 184.19432 2.60370044E+01 3.50780491E-02 -1.29210307E-05 2.12161308E-09 -1.28529989E-13 -1.82365905E+04 -1.17407370E+02 -1.48214627E+00 7.51205359E-02 3.87198163E-05 -1.19145352E-07 5.69742514E-11 -9.05611402E+03 3.29719044E+01 -6.02561065E+03 C12H9 1-C10H7CH=CH* 1-NAPHTYL-VINYL RADICAL 2 52.035181 97.671628 148.44918 2.73405 2 4.4 KCAL 3173,3130,3124,3120,3110,3106,3097,3094,3030,1621,1607,1590,1568,1512,1452, 1433,1393,1378,1353,1256,1228,1220,1206,1161,1154,1139,1079,1032,1003,948,934, 915,886,876,863,843,832,782,779,762,719,695,661,610,576,528,506,480,462,427,403, 321,255,193,172,116. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) WANG & FRENKLACH J. PHYS. CHEM 98,(1994),11465. CP @ 200 K 0.72% 1-C10H7-CH=CH* T 7/98 G B 153.20346 2.44441957E+01 3.26961470E-02 -1.18995546E-05 1.93488254E-09 -1.16386321E-13 4.52471489E+04 -1.05926333E+02 -1.42935703E+00 7.39465043E-02 2.97653847E-05 -1.09318395E-07 5.40951470E-11 5.35782225E+04 3.42505526E+01 5.65112316E+04 C10H7C*=CH2 1,-VINYL NAPHTHALENE 2 58.410493 92.899705 150.72887 3.231365 2 4.6 KCAL 3132,3126, 3116,3114,3104,3101,3095,3052,2998,1882,1607,1555,1524,1494,1435,1429,1413,1374, 1358,1304,1254,1215,1166,1159,1146,1130,1075,1034,1013,948,947,922,917,852,847, 838,818,776,767,749,706,683,611,578,532,524,483,474,431,419,402,339,257,176,163, 125. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) MARINOV ET AL, COMB. SCI. TECHNOL, 116-117,(1996),211. . CP @ 200 K 0.65 % 1-C10H7-C*=CH2 T 7/98 G B 153.20346 2.45125261E+01 3.26372895E-02 -1.18731749E-05 1.93107796E-09 -1.16216496E-13 3.83327553E+04 -1.05844161E+02 -1.43370275E+00 7.71544298E-02 1.83225763E-05 -9.54787152E-08 4.85269141E-11 4.65789858E+04 3.40801712E+01 4.95769059E+04 C12H9 O-BIPHENYL RAD 1 2 27.88 154.77 174.50 6.965 2 524.63 CM-1 3080(2),3072,1612,1507,1285,1190,1030, 1003,742,315,838,400,609,1595,1452,1376,1316,1156,1090,608,407,970,903,736,698, 4847,174,980,897,780,545,441,260,965,838,400,3069(2),3068(2),1570,1432,1383,1283, ,1156,1074,626,116,1597,1482,1176,1008,965 BURCAT ZELEZNIK AND MCBRIDE NASA TM-83800 1985 . 451.89 KJ 427.73 KJ CP @ 200 K 0.84 % C12H9,o-bipheny g 8/00 G B 153.19986 2.25692222E+01 3.45619984E-02 -1.27020877E-05 2.08111819E-09 -1.25849407E-13 4.05907457E+04 -9.57787051E+01 4.07668089E-01 5.42794698E-02 7.12515775E-05 -1.44404112E-07 6.48497982E-11 4.85351870E+04 2.81980814E+01 5.14438013E+04 C12H9CL CHLOROBIPHENYL CALCULATED USING BOZZELLI & RITTER'S PROGRAM AND EXTRAPOLATED TO 5000 K 2 148.55 KJ C12H9CL T 2/92 G E 188.65616 0.25609923E+02 0.35292178E-01 -0.13556100E-04 0.23746797E-08 -0.15591758E-12 0.58630132E+04 -0.11039461E+03 -0.72831130E+01 0.11977430E+00 -0.82814312E-04 0.15585591E-07 0.42704031E-11 0.15413066E+05 0.61459201E+02 0.17866357E+05 C12H9N CARBAZOLE, 9-AZAFLUORENE, DIBENZO-PYRROLE 2 938534.8 3421,3094,3084,3077,3055,3050,3039,3030,2940,1625,1594,1576,1490,1481,1452, 1449,1380,1334,1320,1288,1233,1205,1204,1158,1152,1136,1118,1107,1022,1012,995, 989,939,926,910,893,880,856,835,771,747,741,737,722,691,658,616,566,548,505,467, 445,425,410,310,299,222,220,139,104. DAS ET AL JPCRD 22 (1993),659 200.7+/-4.9 KJ CP @ 200 K 0.79% C12H9N CARBAZOLE T 5/99 G B 167.21020 2.55905657E+01 3.50572236E-02 -1.28150596E-05 2.09379140E-09 -1.26416159E-13 1.21368335E+04 -1.15714967E+02 -2.39694034E+00 7.70529957E-02 3.99731799E-05 -1.26020660E-07 6.11915294E-11 2.12953973E+04 3.66013145E+01 2.41385241E+04 C12H10 1-C10H7CH=CH2 52.618944 100.59202 152.02459 3.39278 2 3.06 KCAL 3168,3130, 3124,3120,3110,3105,3096,3093,3083,3074,1644,1620,1591,1576,1513,1455,1435,1416, 1393,1379,1348,1295,1250,1226,1217,1164,1154,1139,1089,1035,1021,1000,989,948, 935,915,886,883,847,843,788,780,768,722,702,685,587,527,498,482,462,428,397,334, 250,199,175,119. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) NIST 1994 CP @ 200 K 0.75% 1-C10H7CH=CH2 T 11/98 G B 154.21140 2.36421335E+01 3.60544766E-02 -1.31138294E-05 2.13119639E-09 -1.28115416E-13 1.46625473E+04 -1.02784235E+02 -1.19668570E+00 7.06115758E-02 4.27863652E-05 -1.21989834E-07 5.83744402E-11 2.29191651E+04 3.30370914E+01 2.58653366E+04 C12H10 BIPHENYL 4 28.67 155.08 175.34 7.166 2 524.63 3083(2),3052(2),3031,1583(2),1497(2),1275,1151,1025, 1019,996,733,969,841,399,1603,1448,1357,1185,1145,1032,606(2),302,904,778,695, 543,487,120,955,775,696,531,470,246,3086(2),3067(2),1608,1440,1397,1182,1162(2), 1077,140,970,834,397,3038,1046,1012,993,738 KATON AND LIPPINCOTT SPECTO- CHIM. ACTA 11,(1959),627 . BURCAT ZELEZNIK & MCBRIDE NASA TM- 83800 (1985); CHIRICO ET AL J. CHEM THERMODYN 21,(1989),1307 182.13 KJ @ 1300 K 0.85 % C12H10,biphenyl g 8/00 G B 154.20780 2.28963620E+01 3.68453189E-02 -1.35016357E-05 2.20802787E-09 -1.33358137E-13 1.07395923E+04 -1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 -1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 1-C10H7CH2CH2* - ETHYL 1-NAPHTHALENE RADICAL 2 51.627582 105.1585 155.5285 (-CH2CH2*)=3.68853 (-CH2*)=0.276085 2 3 3.0 KCAL 3.0 KCAL 3193,3128,3119,3118,3104, 3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397,1380, 1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946,936, 913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400,319, 233,202,170,154. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) THERM ESTIMATE . CP @ 200 K 0.64% C10H7-CH2CH2* T 7/98 G B 155.21934 2.47911542E+01 3.71007852E-02 -1.34341683E-05 2.17751785E-09 -1.30703605E-13 2.36520512E+04 -1.07491651E+02 -1.76566815E+00 8.31852329E-02 1.56729046E-05 -9.56306134E-08 4.90427294E-11 3.20816383E+04 3.56277471E+01 3.52251666E+04 1-C10H7CH*CH3 - ETHYL 1-NAPHTHALENE RADICAL 2 51.627582 105.1585 155.5285 2 3 2.9 KCAL 2.8 KCAL 3193,3128,3119,3118, 3104,3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397, 1380,1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946, 936,913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400, 319,233,202,170,154. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) NIST 94 CP @200 K 0.63% 1-C10H7-CH*-CH3 T 11/98 G B 155.21934 2.45873044E+01 3.73929821E-02 -1.36001742E-05 2.21047875E-09 -1.32883841E-13 1.49850894E+04 -1.05426141E+02 -1.14973681E+00 7.78725206E-02 2.87023997E-05 -1.08719393E-07 5.37519164E-11 2.33370112E+04 3.42336399E+01 2.65195183E+04 C12H12 1-C10H7CH2CH3 1- ETHYL NAPHTHALENE 61.540903 92.900467 147.16558 2 3 2.8 KCAL 2.8 KCAL. 3353,3265,3229,3172,3074, 2981,2950,2894,1919,1863,1832,1796,1682,1636,1600,1512,1476,1460,1458,1456,1437, 1399,1382,1369,1366,1326,1259,1246,1226,1216,1172,1154,1140,1087,1069,1048,1031, 1017,960,938,933,914,893,862,838,786,784,768,734,703,641,630,578,553,572,478, 462,429,421,316,289,203,186,171. NIST WEBBOOK 1997 HF(298) STULL, WESTROOM & SINKE 1969. CP @ 1300 K 0.64% 1-C10H7-C2H5 T 7/98 G B 156.22728 2.53697727E+01 4.04594180E-02 -1.49784208E-05 2.46402471E-09 -1.49382751E-13 -8.20299732E+02 -1.14459910E+02 1.98405802E-02 6.20844325E-02 7.79624479E-05 -1.55438421E-07 6.85371120E-11 8.47514808E+03 2.80182938E+01 1.16544980E+04 C10H7CH2CH2OH 1-NAPHTYL-ETHANOL 65.973401 130.12903 178.19701 (-CH2CH2OH)=20.2848 (-CH2OH)=4.75277 (-OH)=0.139517 2 2 1 2.87 KCAL/MOLE 2.75 KCAL 1.03 KCAL 3642,3129,3121,3120,3106,3102,3095,3094,3024,3012,2975,2902,1622,1597,1579, 1515,1469,1455,1448,1435,1396,1383,1380,1368,1347,1303,1248,1226,1221,1183, 1170,1159,1154,1140,1078,1060,1037,1029,984,948,934,916,913,876,858,836,826, 782,779,764,720,686,642,577,548,505,482,463,447,426,407,374,318,249,176,170. CURRAN ET AL. JPCRD 29,(2000),463 HF(298) NIST 1994 CP @ 200 K 0.68% 1-C10H7CH2CH2OH T 11/98 G B 172.22668 2.58268752E+01 4.06457048E-02 -1.47684231E-05 2.39996250E-09 -1.44280394E-13 -1.85903264E+04 -1.11344593E+02 1.48378862E-01 7.18508197E-02 5.76461168E-05 -1.42124444E-07 6.64389673E-11 -9.83811550E+03 3.01527814E+01 -6.34052999E+03 N-C12H26 DODECANE TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. -69.52 KCAL N-DODECANE T 5/99 G C 170.33844 3.70187925E+01 5.54721488E-02 -1.92079548E-05 3.08175574E-09 -1.84800617E-13 -5.26984458E+04 -1.61453501E+02 2.13264480E+01 -3.86394002E-02 3.99476113E-04 -5.06681097E-07 2.00697878E-10 -4.22475053E+04 -4.85848300E+01 -3.49836226E+04 C13H9N ACRIDINE, 10-AZAANTHRACENE, DIBENZO[B,C]PYRIDINE 2 1456147.2 E-117 3085(2),3075,3055(2),3037(2),3014(2),1627,1622,1578, 1556,1516,1480,1464,1441,1402,1397,1373,1360,1317,1274,1266,1232,1168,1158,1140, 1121,1109(3),999,974,965,955,934,939,905,901,861,851,814,785,744,735,712,655, 617,600,581,523,477,469,417,401,275,240,217,156,139,106. DAS ET AL JPCRD 22 (1993),659 273.9+/-4.1 KJ CP @ 200 K 0.89% C13H9N ACRIDINE T 5/99 G B 179.22120 2.58635113E+01 3.78898227E-02 -1.39284598E-05 2.28395317E-09 -1.38235768E-13 2.04600506E+04 -1.17880104E+02 -8.48162121E-01 6.17087256E-02 8.87124926E-05 -1.77383638E-07 7.97811734E-11 2.99816376E+04 3.14075642E+01 3.29424103E+04 C13H9N PHENANTHRIDINE, 9-AZAPHENANTHRENE, 3,4-BENZOQUINOLINE 2 1612079.0 E-117 3082,3072,3064,3037,3047,3037,3034,3019,3002,1615, 1600,1587,1575,1525,1485,1455,1445,1425,1405,1390,1345,1290,1245,1227,1190,1173, 1163,1135,1110,1094,1046,1035,1001,970,943,895,876,874,832,819,791,775,750,725, 713,712,711,620,576,548,536,505,494,460,435,415,408,395,279,240,234,170,108. DAS ET AL JPCRD 22 (1993),659 240.5+/-4.2 KJ CP @ 1300 K 0.60% C13H9N PHENANTHRI T 5/99 G B 179.22120 2.65281408E+01 3.72382530E-02 -1.36796636E-05 2.24215437E-09 -1.35664146E-13 1.63827924E+04 -1.21651719E+02 -3.42969371E+00 8.74937697E-02 2.13315768E-05 -1.06800353E-07 5.35979203E-11 2.60563650E+04 4.04426399E+01 2.89253366E+04 C14H6N6O12 TRANS HEXANITROSTILBENE (HNS) C6H2(NO2)3-CH=CH-C6H2(NO2)3 1 1 315.8696 1077.1432 1347.4667 2 2 2 2448. 2448. 2448 3272(4)3220,3216,1719,1682, 1680(2),1678,1657,1655,1635(2),1613(2),1494,1486,1431.3(2),1411,1407,1401,1396, 1394,1392,1359,1356,1340,1300,1242,1225,1202(2),1191(2),1099(2),964(2),963(3), 949(2),935.5(2),896,836,834,836,821,795,783,776,772,752,749,739,735,725(2),703, 687,671,651,572,555,544(2),501,495,469(2),428,405,371,368,363,349,344,326(2), 310,294,266,187.5(2),184(2),159,155,152,129,107(2),93.4,88.9,74.8 B3LYP/ 6-31G(D) MARANZ & ARMSTRONG JCENG DATA 13, (1968),455 IBID 285.396 KJ 238.4 KJ 58.07 KJ HF298(S)=68+/-10 KJ REF=ROUSE JCENG DATA 21,(1976),1620 CP @ 1300 K 0.59% C14H6N6O12 HNS A 8/05 G B 450.23068 6.55884300E+01 4.18322255E-02 -1.67060887E-05 2.87246732E-09 -1.79132012E-13 1.45706534E+03 -3.06012560E+02 7.35141779E+00 1.52247536E-01 -3.69079521E-06 -1.32914128E-07 7.04138717E-11 1.99760393E+04 6.96545894E+00 2.86727660E+04 C14H10 ANTHRACENE 4 39.0139 185.153 224.165 390,624,753, 1007,1159,1260,1402,1478,1559,3028,3050,3081,139,488,760,860,980,236,473,739, 948,234,652,907,1146,1271,1316,1447,1625,3023,3056,3083,288,526,775,886,915,970, 599,809,999,1063,1166,1344,1398,1455,1538,3050,3092,390,523,901,1102,1180,1223, 1334,1490,1633,3055,3071,105,166,468,727,876,952 KUDCHADKER KUDCHADKER & ZWOLINSKI J. CHEM. THERMODYNAMICS 11, (1979), 1051 . 230.1 KJ @ 200 K 0.87% C14H10 ANTHRACENE T 1/94 G B 178.23340 0.26567127E+02 0.39790904E-01 -0.14577610E-04 0.23850396E-08 -0.14413090E-12 0.14850923E+05 -0.12283160E+03 -0.15665980E+01 0.69536302E-01 0.78609880E-04 -0.17056214E-06 0.78003880E-10 0.24656643E+05 0.33282196E+02 0.27674511E+05 C14H10 PHENANTRENE 2 51.7329 147.737 199.470 247,408,548, 711,832,1038,1094,1144,1163,1203,1247,1304,1352,1431,1443,1526,1602,1626,3002, 3037,3057,3072,3082,123,279,395,513,594,726,763,791,880,946,969,108,234,426,441, 494,713,735,819,874,951,441,536,619,712,876,1001,1040,1095,1173,1227,1282,1340, 1430,1458,1502,1572,1616,3019,3034,3047,3064,3094 KUDCHADKER KUDCHADKER & ZWOLINSKI J.CHEM. THERMODYNAMICS 11, (1979), 1051. . 207.1 KJ @ 200 K 0.73% C14H10 PHENANTHRE T 1/94 G B 178.23340 0.26602474E+02 0.39769744E-01 -0.14572026E-04 0.23843296E-08 -0.14409548E-12 0.12132838E+05 -0.12266672E+03 -0.33646717E+01 0.85073271E-01 0.37531110E-04 -0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05 C14H12 T-STILBENE C6H5-CH=CH-C6H5 2 1 31.06328 312.8672 351.54277 (C6H5)=10.50126 2 1539. 3154(2), 3091(2),3069(2),3038(2),2959(2),2907(2),1965,1944,1874,1795,1738,1606,1580, 1501(2),1453,1392(2),1339(2),1326(2),1212(2),1182(2),1155,1103(2),1072(2), 1033(2),985(2),958(2),906(2),845(2),766(2),735(2),691(2), IR WEBBOOK 2005 [] PM3 MARANZ & AMERTROUT JCENG DATA 13,(1968), 455 IBID . 255.957 KJ 223.3+/-4. KJ 136.7 KJ CP @ 1300 K 0.58% C14H12 t-Stilbene A 8/05 G B 180.24508 2.76375532E+01 4.24921182E-02 -1.55591594E-05 2.54398669E-09 -1.53646182E-13 1.36607137E+04 -1.22903898E+02 -3.74515101E-01 7.65060608E-02 6.07336685E-05 -1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04 C14H14 BIBENZYL C6H5C2H4C6H5 (EXTER)=2 1 33.8630 314.7877 340.5755 (C6H5)=15.115526 (C6H5CH2)=61.97503 2 2 1035 980. CM-1 3208(2),3195(2),3186(2),3171.5(4),3098,3076,3052, 3042,1665(2),1644(2),1546(2),1531,1514,1501(2),1388,1374,1359,1361(2),1312,1311, 1234(2),1213(2),1192(2),1177,1121,1098,1058(2),1020,1018(2),1010,993,992,964(2), 865,860(2),807,780,775,758,716(2),637,636,625,538,532,483,418(2),374,317,295, 237,120.8,61.4 BURCAT G3B3 CALC. COLEMAN & PILCHER TRANS FARADAY SOC. 62,(1966),821-827. 135+/-1.3 KJ 51.5+/-1.3 KJ HF298=143.51 KJ REF=BENSON. CP @ 200 K 0.9%. HF298( C14H14 Bibenzyl T 5/04 G B 182.26096 2.65979897E+01 4.68689340E-02 -1.69056103E-05 2.73737090E-09 -1.64235887E-13 3.18810786E+03 -1.14827874E+02 1.30521842E+00 5.76220698E-02 1.22418244E-04 -2.18120750E-07 9.59096665E-11 1.26627763E+04 2.90742354E+01 1.63088384E+04 C16H10 PYRENE 2 82.22 149.195 231.42 3020,3019,3014, 3013,3003,3002,2996,2994,2993,2992,1654,1621,1604,1603,1566,1499,1493,1432,1427, 1425,1394,1384,1296,1281,1230,1220,1217,1203,1183,1164,1151,1134,1074,1071,1049, 1028,999,992,988,982,975,922,916,911,850,822,807,800,778,777,756,715,704,671(2), 569,564,524,523,504,485,483(2),440,392,391,341,255,245,210,149.5,95.1 C.MELIUS DATABASE BAC/MP22 SMITH ET. AL, J. CHEM. THERMODY 12,(1980),919 . 225.7 KJ CP @ 200 K 0.8% C16H10 PYRENE T 10/96 G B 202.25540 0.29910014E+02 0.42668069E-01 -0.15733834E-04 0.25851725E-08 -0.15667980E-12 0.12786491E+05 -0.14186953E+03 -0.40420321E+01 0.91549657E-01 0.51443344E-04 -0.15276576E-06 0.73087530E-10 0.24094241E+05 0.43665312E+02 0.27145316E+05 C16H33 N-HEXADECYL SECONDARY RADICAL 1 2 THERM PROGRAM FROM PARENT N-C16H34 - SECONDARY PROTON. -43.42 KCAL CP @ 1500 K 0.46% C16H33 Hexadecyl S 05/01 G F 225.43802 3.98439293E+01 8.75342823E-02 -3.29289436E-05 5.80687633E-09 -3.88795213E-13 -4.21912004E+04 -1.63931267E+02 6.75173475E+00 1.22107685E-01 4.28435207E-05 -1.27980217E-07 5.58389417E-11 -2.94419695E+04 2.27406424E+01 -2.18496676E+04 C16H34 N-HEXADECANE (CETANE) 2 1 2 NIST 94 + THERGAS + THERM 1500 K 0.36 -89.51 KCAL CP @ C16H34 Hexadecan S 5/01 G E 226.44596 3.93197519E+01 9.11470601E-02 -3.39721140E-05 5.94437262E-09 -3.95796331E-13 -6.51665791E+04 -1.66160224E+02 -2.28147400E+00 1.85127971E-01 -9.91782207E-05 1.43398377E-08 3.73230542E-12 -5.17449265E+04 5.60024917E+01 -4.50429238E+04 C18H12 NAPHTHACENE (BI-NAPHTHALENE) 4 8764. E-114 DOROFEEVA & GURVICH PREPRINT IVTAN 1-238 1988 CALCULATED BY GROUP APPROXIMATIONS. EXTRAPO- LATED FROM 1600 TO 5000 K USING WILHOIT'S POLYNOMIALS. 290. KJ CP @ 200 K 0.87% C18H12 T 2/00 G D 228.29328 2.95586152E+01 5.85686068E-02 -2.41993527E-05 4.54440129E-09 -3.18688238E-13 2.00626643E+04 -1.40019146E+02 -3.28166681E+00 9.79369796E-02 7.11673376E-05 -1.83222246E-07 8.55531781E-11 3.11971518E+04 4.09026837E+01 3.48787842E+04 C18H12 TRIPHENYLENE 6 8620. E-114 DOROFEEVA & GURVICH 1988 PREPRINT IVTAN 1-238 1988 CALCULATED BY GROUP APPROXIMATIONS. EXTRAPOLATED FROM 1600 TO 5000 K USING WILHOIT'S POLYNOMIALS. 274.2 KJ CP @ 200 K 0.73% C18H12 T 2/00 G D 228.29328 2.96559160E+01 5.84891457E-02 -2.41670003E-05 4.53859641E-09 -3.18308300E-13 1.82004887E+04 -1.40400680E+02 -2.34768051E+00 9.51418980E-02 7.53347608E-05 -1.86896616E-07 8.69659877E-11 2.91123994E+04 3.62593629E+01 3.29784918E+04 C20H10 CORANNULENE (5 BENZENES AROUND CYCLOPENTANE; NOT PLANAR) 5 1 164.8814 164.8927 316.5297 3187(5),3176(5),1870,1805(2),1798(2), 1621,1662,1639(2),1614(2),1607(2),1498(2),1479(2),1471(2),1372,1359(2),1279(2), 1134,1026(2),992.5(2),980.6(2),976,961,913,890(2),856(2),825(2),806(2),782, 700(2),675,665(2),617(2),592(2),576(2),484,460(2),450(2),434(2),316(2),267.5(2), 173,135(2) KLYOBAYASHI ET AL JACS 117,(1995),3270. 463.7+/-7.3 KJ HF298=460.7 KJ REF=SLYDEN & LIEBMAN CHEM. REV 101,(2001),1563; HF298=459.6 KJ REF=ARMITAGE & BIRD TETRAHED. LETT. 34,(1993),5811. CP @ 1300 K 0.67% C20H10 CORANNUL A 5/05 G B 250.29340 3.06657686E+01 5.29599580E-02 -1.95066691E-05 3.20304721E-09 -1.94054165E-13 4.01719213E+04 -1.49703428E+02 -3.53752796E+00 8.75243280E-02 8.69001904E-05 -1.87189202E-07 8.34302617E-11 5.24972787E+04 4.13547788E+01 5.57699732E+04 C20H12 PERYLENE 4 1 123.9686 252.2375 384.9360 3059(2),3034(2),3018(2),3015(2),3000(2),2997(2),1642,1624,1609,1598,1594, 1508,1495,1472,1448,1435,1427,1367,1345,1318,1310,1301,1291,1285,1250,1197, 1185,1173(3),1131,1113,1099,1086,1078,1063,1001,993(2),986,983,970,949,927,922, 914,907,898,837,819,793,775,770,765,765,762(2),754,750,644,633,616,604,567,545, 523(2),518(2),463,446,443,416(2),345,338,292,243,236,204,173,118,93.6,9.4 MELIUS MP2 DATABASE AA0P 1996 196.7+/-20.75 KJ HF298=309.6+/-4.2 KJ REF=PEDLEY & RYLANCE 1977; HF298=280.3 REF=NIST 94 EST. HF298(SOL)=182.7 +/-0.46 KJ REF=WESTRUM WONG, MOL. CRYST. LIQ. CRYST 61,(1980),207 CP @ 200 K 0.78% C20H12 Perylene T 03/05 G B 252.30928 3.76638387E+01 5.21705496E-02 -1.92428529E-05 3.16234274E-09 -1.91688461E-13 6.71965532E+03 -1.82570533E+02 -4.32109609E+00 1.11780773E-01 6.68921546E-05 -1.92620044E-07 9.18304028E-11 2.07289880E+04 4.70286681E+01 2.46626488E+04 C22H14 PENTACENE (5 BENZENE RINGS IN A ROW) 4 33150 E-114 DOROFEEVA & GURVICH 1988 PREPRINT IVTAN 1-238 1988 CALCULATED BY GROUP APPROXIMATIONS. EXTRAPOLATED FROM 1600 TO 5000 K USING WILHOIT'S POLYNOMIALS. 355 KJ CP @ 200 K 0.73% C22H14 PENTACENE T 2/00 G D 278.35316 3.58785167E+01 7.04948125E-02 -2.91706302E-05 5.48297466E-09 -3.84747182E-13 2.47407667E+04 -1.74816699E+02 -3.96027507E+00 1.17841522E-01 8.87303666E-05 -2.25804141E-07 1.05493453E-10 3.82520100E+04 4.47088716E+01 4.26964427E+04 C22H14 PENTAFENE 2 39980 E-114 DOROFEEVA & GURVICH 1988 PREPRINT IVTAN 1-238 1988 CALCULATED BY GROUP APPROXIMATIONS. EXTRAPOLATED FROM 1600 TO 5000 K USING WILHOIT'S POLYNOMIALS. 355 KJ CP @ 200 K 0.74% C22H14 Pentafene T 2/00 G D 278.35316 3.61985500E+01 7.00125090E-02 -2.89502373E-05 5.43945174E-09 -3.81596217E-13 2.34318128E+04 -1.75725046E+02 -3.89059592E+00 1.18588915E-01 8.58495971E-05 -2.22381690E-07 1.04152452E-10 3.70146204E+04 4.50315090E+01 4.14937260E+04 C24CL12 PERCHLOROCORONENE 12 1 1250.17392 1250.63028 2463.30815 24.3(2),41.5,45.2,52.07(2),59.9(2),64.5,68.8,144(2),166(2), 190.3(2),203.6,233(2),240,248.3(2),256.3(2),262,265,272.5(3),283.5,305,314, 319(2),323.5(2),338.5,372.6,397(2),446(2),455,497(2),586(2),591(2),625(2),665, 674(2),689(2),705,718.4(2),756,767,784(2),794,859,862(2),872(2),918(2),938,1008, 1061(2),1237(2),1256,1278,1357,1406.5(2),1478(2),1498,1551(2),1559,1566(2), 1627(2),1647(2),1684,1709,1744.5,1760,1778,1789(2) PM3 ESTIMATE 146.6+/-35. KJ CP @ 1300 K 0.53% C24CL12 ClCoronene T 8/03 G D 713.68920 6.74675357E+01 3.85329684E-02 -1.48783315E-05 2.51718498E-09 -1.55594104E-13 -8.86606352E+03 -3.09600748E+02 5.48199169E+00 2.30027667E-01 -2.53822473E-04 1.50444717E-07 -3.86481388E-11 7.73680444E+03 6.87155182E+00 1.76318268E+04 C24H12 CORONENE (6 BENZENE RING AROUND A 7TH) 12 1 250.945567 251.1146 501.808336 79.8,83.5,130.8,146,211,278,280,297(2),388(2), 417(2),424(2),462,512,542(2),553(2),578,609,631,638,664(2),685,731,739(2), 805.5(2),822(2),829,861(2),893,900(2),922,971,973,983(2),995(2),1000(3),1146(2), 1153,1203(2),1211,1220.5(2),1253,1267,1280(2),1330,1360(3),1457,1468(2), 1529.5(2),1538,1598,1602,1614(2),1631,1672(2),1689,1693,1715,1734,1761,1787, 1792,1800,1803.5(2),3178(6),3189(6) MOPAC AM1 WELSH ET AL THERMOCHIM ACTA 290 (1996), 55. 352.8+/-10. KJ 307.5+/-10. KJ HF298=322.7 KJ REF=FEREIRA CHEMOSPHERE 44,(2001),125 CP @ 1300 K 0.67% C24H12 CORONENE T 8/03 G C 300.35208 3.66362791E+01 6.40568636E-02 -2.35898765E-05 3.87302887E-09 -2.34622400E-13 1.83581667E+04 -1.83103895E+02 -3.43656045E+00 1.04563338E-01 9.86369010E-05 -2.14123810E-07 9.51018040E-11 3.28674342E+04 4.09211169E+01 3.69835384E+04 C24H17 TRIPHENYLBENZENE RADICAL (OUTER PHENYL RADICAL IN PARA POSITION) CALCULATED FROM PARENT MOLECULE C24H18 - USING THE NIST 1994 APPROXIMATION. PROGRAM EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 8 2 623.2 KJ C24H17 T 5/94 G E 305.39898 0.49910305E+02 0.60606660E-01 -0.21521091E-04 0.37044273E-08 -0.24654232E-12 0.51609915E+05 -0.23666063E+03 -0.16409043E+02 0.22672428E+00 -0.14001458E-03 -0.27875115E-08 0.24713123E-10 0.70999336E+05 0.11051039E+03 0.74953305E+05 C24H18 1,3,5-TRIPHENYLBENZENE CALCULATED USING BENSON'S GROUP ADDITIVITY THROUGH BOZZELLI & RITTER'S PROGRAM EXTRAPOLATED USING WILHOIT'S POLYNOMIALS 48 NIST 1994 373.05 KJ HF298(SOLID)=224.6+/-5.4 KJ REF=RICHARDSON JACS 1939 C24H18 T 2/92 G E 306.40692 0.51756648E+02 0.59862451E-01 -0.20502137E-04 0.34944485E-08 -0.23287566E-12 0.20652114E+05 -0.25140500E+03 -0.14447245E+02 0.21329283E+00 -0.99995340E-04 -0.44814755E-07 0.40108023E-10 0.40647672E+05 0.98249347E+02 0.44867346E+05 C60 BUCKMINSTERFULLERENE - FOOTBALLENE SYMNO=180. 994.2 1469,497,1429(3),1183(3),577(3),528(3),273(5), 437(5),711(5),773(5),1100(5),1255(5),1427(5),1575(5),943,397(4),461(4),585(4), 1021(4),1383(4),1536(4),325(4),611(4),658(4),834(4),1410(4),1535(4),309(5), 428(5),503(5),610(5),1122(5),1373(5),1592(5),493(3),705(3),806(5),1274(3), 1449(3),457(3),632(3),545(3),315(3),887(3),1139(3),1496(3) FROIMOWITZ J. COMP. CHEM. 12 (1991),1129 WU ET AL, CHEM. PHYS. LET. 137, (1987), 291 BECKHAUS ET AL., ANGEW. CHEM INT. ED. 31 (1992) 63 618+/-25 KCAL CP @ 1300 K 0.65% C60 T 6/93 G C 720.66000 0.99843418E+02 0.78857558E-01 -0.30608799E-04 0.51957690E-08 -0.32188408E-12 0.26670488E+06 -0.54587488E+03 -0.33579084E+02 0.42844440E+00 -0.31712321E-03 0.47546257E-07 0.27677699E-10 0.30465122E+06 0.14832875E+03 0.31098790E+06 C70 (ELIPSOID) SYMNO=40. 1220.5 1429.5 1568,1465,1383,1232,1185, 1062,732,682,571,474,404,260,1532,1452,1298,1146,859,828,653,568,484,1640(2), 1568(2),1499(2),1424(2),1383(2),1369(2),1245(2),1200(2),1118(2),961(2),931(2), 819(2),748(2),711(2),650(2),585(2),560(2),498(2),412(2),361(2),327(2),1645(2), 1583(2),1513(2),1463(2),1433(2),1332(2),1265(2),1212(2),1064(2),966(2),868(2), 822(2),781(2),773(2),756(2),722(2),667(2),570(2),501(2),425(2),305(2),216(2), 1658,1454,1342,1041,899,774,722,544,335,1565,1389,1270,1217,1168,895,684,592, 485,326,1647(2),1592(2),1461(2),1440(2),1360(2),1317(2),1232(2),1186(2),1069(2), 909(2),806(2),766(2),753(2),699(2),559(2),538(2),489(2),419(2),243(2),1642(2), 1551(2),1531(2),1460(2),1418(2),1358(2),1245(2),1141(2),1107(2),939(2),867(2), 819(2),739(2),710(2),682(2),610(2),515(2),405(2),391(2),314(2) BURCAT TAE PIMENOVA, MELKHANOVA & KOLESOV J CHEM. THERMO. 35 (2003),189 2652+/-34 KJ HF298=692 KCAL CP @ 200 K 0.82% C70 FOOTBALLENE T 1/03 G E 840.74900 1.06784110E+02 1.01992428E-01 -3.95570988E-05 6.71117279E-09 -4.15612722E-13 2.68424440E+05 -5.99463001E+02 -3.13676633E+01 3.34847646E-01 9.85963980E-05 -4.46661917E-07 2.20100536E-10 3.13337482E+05 1.48919002E+02 3.18960468E+05 JET-A FUEL, LIQUID, HF298(L)= -303.5 KJ GRACIA-SALCEDO,BRABBS & MCBRIDE NASA TM 101475 1988. HF298(L) M. RACHNER ISRN DLR MITT-98-01 1998 . CP @ 360 K 0.42% Jet-A(L) g 2/96 C 167.31102 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.90493841E+01 -1.69183308E-02 6.30212779E-04 -1.33364163E-06 9.43345041E-10 -4.47959058E+04 -6.76893864E+01 -3.64907854E+04 JET-A GRACIA-SALCEDO,BRABBS & MCBRIDE NASA TM 101475 1988. AND M.RACHNER ISRN DLR MITT-98-01 1998 M. RACHNER ISRN DLR MITT-98-01 1998 -211.47 KJ JET-A(G) L 6/88 G C 167.31370 0.24880201E 02 0.78250048E-01 -0.31550973E-04 0.57878900E-08 -0.39827968E-12 -0.38508837E 05 -0.95568240E 02 0.20869217E 01 0.13314965E 00 -0.81157452E-04 0.29409286E-07 -0.65195213E-11 -0.31310966E 05 0.25442305E 02 -0.25432647E 05 CA REFERENCE ELEMENT ALCOCK ET AL JPCRD 22 (1993) P.1-85. GENERATED FROM ORIGINAL DATA. Ca(a) REF ELEMENT L /93 C B 40.07800 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.03325649E+00 -1.41800064E-03 7.24487574E-06 -6.68790594E-09 2.49903889E-12 -8.93310508E+02 -1.20114288E+01 0.00000000E+00 Ca(b) L /93 C B 40.07800 5.70111768E+00 -5.81056490E-03 4.02212518E-06 0.00000000E+00 0.00000000E+00 -1.51676361E+03 -2.60758134E+01 5.70111768E+00 -5.81056490E-03 4.02212518E-06 0.00000000E+00 0.00000000E+00 -1.51676361E+03 -2.60758134E+01 0.00000000E+00 Ca(L) L /93 L B 40.07800 4.57032345E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.82243308E+02 -2.11988643E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 CA (GAS) JANAF 1985 177.8+/-0.8 KJ Ca L 3/93 G B 40.07800 1.92707623E+00 1.34909167E-03 -1.07515862E-06 3.25457865E-10 -2.64671538E-14 2.08196210E+04 7.42878398E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.06389279E+04 4.38454833E+00 2.13843029E+04 CA+ (ION) JANAF 1983 773.2+/-0.2 KJ Ca+ J 9/83 G B 40.07745 2.64221438E+00 -1.60517359E-04 -2.70843966E-08 5.13522496E-11 -5.96487048E-15 9.22596379E+04 4.25372628E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.23242106E+04 5.07767503E+00 9.30695856E+04 CL JANAF 119.633+/- 0.008 KJ 121.302+/-0.008 KJ HF298=121.302 +/-0.002 KJ REF=ATCT A CL J 6/82 G B 35.45270 2.94658358E+00 -3.85985408E-04 1.36139388E-07 -2.17032923E-11 1.28751025E-15 1.36970327E+04 3.11330136E+00 2.26062480E+00 1.54154399E-03 -6.80283622E-07 -1.59972975E-09 1.15416636E-12 1.38552986E+04 6.57020799E+00 1.45891941E+04 DCL DEUTEROCHLORIC ACID 0 STATWT=1 75160 STATWT=2 76520 STATWT=1 77525 STATWT=2 5.444 5.1793 1.555 4.9605 2144 2199 684.6 2114.1 26.9 26.9 26.9 26.9 0.1121 0.1121 0.1121 0.1121 JANAF -93.345+/-0.21 KJ DCL J 6/77 G B 37.46680 2.95720340E+00 1.59181600E-03 -6.33202720E-07 1.17556580E-10 -8.15999110E-15 -1.21735150E+04 5.89879666E+00 3.82692130E+00 -2.50133260E-03 6.04661240E-06 -4.48375190E-09 1.13676410E-12 -1.23019210E+04 1.89177776E+00 -1.12270035E+04 DOCL 1 1 11.052 0.477 0.456 2666,911,723 JACOX NIST WEBBOOK MCBRIDE CALC. -76.65 -79.54+/-2.1 KJ CP @ 400 K & 6000 K 0.28% DOCL g 1/01 G B 53.46620 4.65210175E+00 2.11641809E-03 -7.66161729E-07 1.24270803E-10 -7.46211103E-15 -1.11559090E+04 1.53475660E+00 3.07840297E+00 6.37793362E-03 -3.60099079E-06 -1.14129825E-09 1.40511926E-12 -1.07341490E+04 9.63009270E+00 -9.56625057E+03 CLF 0 STATWT=1 18721 STATWT=6 0.51409 0.37026 784.49 312.74 6.201 2.207 0.004329 0.0139 JANAF -50.292+/-0.42 KJ CLF J 6/77 G B 54.45110 2.84862330E+00 3.17332790E-03 -2.05233870E-06 5.21627330E-10 -3.74722620E-14 -6.92788240E+03 9.31699651E+00 2.64455690E+00 6.24812560E-03 -9.03543510E-06 6.34005750E-09 -1.74353720E-12 -7.04691060E+03 9.63042791E+00 -6.04884780E+03 CLF3 2 1 6.1123 18.1568 24.2691 752,703,528,434, 326,364 JANAF -158.67+/-2.9 KJ CLF3 J 9/65 G B 92.44791 8.95359670E+00 1.17221630E-03 -5.08961880E-07 9.75634890E-11 -6.88587310E-15 -2.20759680E+04 -1.80815549E+01 2.89491190E+00 2.47185500E-02 -3.51393230E-05 2.25595910E-08 -5.32619780E-12 -2.07986400E+04 1.13816921E+01 -1.91052460E+04 CLO 0 STATWT=4 0.6433 866 7.5 0.0069 JANAF 101.22+/-2.1 KJ HF298=101.699+/-0.04 REF=ATCT A CLO J 6/61 G B 51.45210 4.09126190E+00 5.00031260E-04 -1.87782060E-07 3.50976710E-11 -2.42050380E-15 1.08532230E+04 3.61889244E+00 2.81793640E+00 4.45313330E-03 -4.41248930E-06 1.59209420E-09 -1.44862420E-14 1.11713970E+04 1.00579823E+01 1.21736480E+04 CLO2 O-CL-O 2 2 1109,945,447 X11=-4.4 X22=0 X33=-2.0 X12=-3.0 X23=-13 X31=-14.4 JANAF 104.6+/-6.3 KJ CLO2 (OClO) J 3/61 G A 67.45150 5.72497580E+00 1.46452300E-03 -5.99843510E-07 1.13887500E-10 -7.97947760E-15 1.06062640E+04 -2.57902748E+00 2.88781660E+00 9.28760080E-03 -7.08240400E-06 6.34533760E-10 9.68016050E-13 1.13673770E+04 1.20200293E+01 1.25803228E+04 CLOO RADICAL 2 1.0968 10.2167 11.3135 1000,300,900 ESTIMATED 23 KCAL CP @ 1300 0.2% CLOO L 4/84 G E 67.45180 0.60288639E 01 0.10057015E-02 -0.40009184E-06 0.69837636E-10 -0.44704535E-14 0.95408711E 04 -0.32185535E 01 0.34938974E 01 0.71383193E-02 -0.28676532E-05 -0.37120573E-08 0.26473615E-11 0.10247160E 05 0.99912157E 01 0.11574121E 05 CLO3F PERCHLORYL FLUORIDE JANAF 3/61 . -5.688 KCAL CP @ 2500 K 0.26% CLO3F L 5/95 G B 102.44930 9.84020286E+00 3.25550966E-03 -1.28321227E-06 2.19710639E-10 -1.36348643E-14 -6.48553280E+03 -2.47267180E+01 6.05661163E-01 3.52831180E-02 -4.51135948E-05 2.82788050E-08 -7.03541332E-12 -4.26508565E+03 2.13532322E+01 -2.86229640E+03 CL2 REFERENCE ELEMENT GURVICH 1989 P.177 . 0.00 KCAL CP @ 6000 **1.26%** (CP @ 700 K 0.08%) CL2 REF ELEMENT G 8/02 G B 70.90600 4.74727507E+00 -4.88581697E-04 2.68444865E-07 -2.43476072E-11 -1.03683156E-15 -1.51101862E+03 -3.44538559E-01 2.73638114E+00 7.83525699E-03 -1.45104963E-05 1.25730834E-08 -4.13247143E-12 -1.05880114E+03 9.44557148E+00 0.00000000E+00 CL2O 2 1 2.0224 23.0829 25.1033 686,640,300 JANAF 87.86+/-6.7 KJ CL2O J 12/65 G B 86.90480 6.43400620E+00 6.27288090E-04 -2.69332520E-07 5.10763940E-11 -3.56915450E-15 8.48605300E+03 -4.93672407E+00 3.25452380E+00 1.27994490E-02 -1.78824600E-05 1.12643830E-08 -2.59642520E-12 9.16574230E+03 1.05712106E+01 1.05680184E+04 CL2O2 (CL-O-O-CL) 2 5.538 35.2672 38.6944 2.26835 2 2581. CM-1 752,650,648,437,328 BAC/MP4 CALCULATIONS BY MELIUS (PRIVATE COMMUNICATION). LEE, ROHLFING & RICE J. CHEM PHYS.97 (1992), 6593. 34.2 KCAL 33.216 KCAL CP @ 1200 K 0.30% CL2O2 T 2/94 G B 102.90420 0.97241408E+01 0.29991597E-03 -0.22394766E-06 0.48423798E-10 -0.34559904E-14 0.13444436E+05 -0.20745767E+02 0.18634070E+01 0.33285997E-01 -0.57276349E-04 0.46928825E-07 -0.14956803E-10 0.15100165E+05 0.17205914E+02 0.16714845E+05 CR REFERENCE ELEMENT JANAF 0.0 KJ Cr(cr)REF ELEMENT J 6/73 S B 51.99610 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.84826024E+00 -1.16276020E-01 8.12369251E-04 -2.30807086E-06 2.35328142E-09 -8.98013946E+02 -2.75733139E+01 0.00000000E+00 Cr(cr) J 6/73 S B 51.99610 4.59782637E+00 -4.81791132E-03 5.84129754E-06 -2.07036847E-09 2.82102268E-13 -1.31489668E+03 -2.24454748E+01 1.82863471E+00 4.19562267E-03 -2.82735082E-06 -9.15990578E-10 1.55203040E-12 -7.05502663E+02 -8.69806103E+00 0.00000000E+00 Cr(L) J 6/73 L B 51.99610 4.73028477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.75359221E+02 -2.45318309E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 CR GASEOUS JANAF TRANSITION FROM LIQUID TO GAS AT 2952 K 397.48 +/- 4.2 KJ Cr J 6/79 G B 51.99610 3.08497752E+00 -1.44703683E-03 1.08492194E-06 -2.35643635E-10 1.86355816E-14 4.68928202E+04 3.65913914E+00 2.50259371E+00 -2.76560170E-05 1.03974095E-07 -1.61996406E-10 8.89391985E-14 4.70600237E+04 6.71107210E+00 4.78055833E+04 CRCL CROMIUMMONOCHLORIDE 1 EBBINGHAUS C&F 101,(1995),311-338 129.9+/-2.7 KJ CP @ 300 K 0.53% CrCl A 12/04 G B 87.44880 3.79103889E+00 1.57356548E-03 -1.30343311E-06 4.48647981E-10 -4.78012226E-14 1.44632306E+04 8.08526764E+00 2.83722437E+00 8.08793500E-03 -1.59515226E-05 1.42928143E-08 -4.80443309E-12 1.45328417E+04 1.20580960E+01 1.56232899E+04 CRCLO CHROMIUM OXYCHLORIDE 1 -117.9+/-9.6 KJ CRCLO2 CHROMIUM CHLORO DIOXIDE 2 -310.3+/-21.6 KJ CRCL2 CHROMIUM DICHLORIDE 2 -117.6+/-1.7 KJ CRCL2O CHROMIUM OXY DICHLORIDE 2 CRCL2O2 2 EBBINGHAUS C&F 101,(1995),311-338 -519.2+/-4.2 KJ CP @ 3000 K 0.96% CrCl2O2 A 12/04 G B 154.90030 1.21316101E+01 3.37565144E-04 1.18813367E-07 -4.97213791E-11 4.50941256E-15 -6.64688829E+04 -3.05150563E+01 3.71590088E+00 3.55707786E-02 -6.10226580E-05 5.06112478E-08 -1.63324927E-11 -6.46871319E+04 1.01533862E+01 -6.24450509E+04 CRCL3 CHROMIUM TRICHLORIDE 6 -283.0+/-6.1 KJ CRCL3O 3 CRCL4 12 -396.5+/-13.8 KJ CRCL5 6 CRCL6 CHROMIUM HEXACHLORIDE FROM CP POLYNOMIALS 24 EBBINGHAUS C&F 101,(1995),311-338 CP @ 400 K 0.07% CrCl6 HF298=-34 A 12/04 G B 264.71230 1.83289973E+01 7.77466644E-04 -3.48058994E-07 6.85592495E-11 -4.95622794E-15 -4.72003352E+04 -5.51750147E+01 1.11743747E+01 3.57825048E-02 -6.69030889E-05 5.72907814E-08 -1.85225640E-11 -4.59652557E+04 -2.19248279E+01 -4.15298075E+04 CRN(S) CHROMIUM NITRIDE CONDENSED JANAF -117.15 +/- 8.4 KJ CrN(s) J 12/73 S B 66.00284 5.69445390E+00 5.30116900E-04 2.27058290E-07 -8.14832540E-11 1.08037960E-14 -1.58360020E+04 -2.81317040E+01 9.71529040E+00 -2.37753720E-02 5.25610150E-05 -4.83907470E-08 1.62707570E-11 -1.63234220E+04 -4.57300500E+01 -1.41071233E+04 CRN CHROMIUM NITRIDE 4 8 4 0.0 [0.56115] [1000] [5.] [0.00375] JANAF 501.01 +/- 20.9 KJ CrN J 12/73 G C 66.00284 3.86496020E+00 8.51604560E-04 -4.40707580E-07 1.06676010E-10 -8.37314220E-15 5.94774370E+04 5.29506757E+00 2.93046360E+00 3.03770420E-03 -1.27139640E-06 -1.17812490E-09 8.55513490E-13 5.97442030E+04 1.01918812E+01 6.07397802E+04 CRO CHROMIUM OXIDE 10 0 16584.5 STATWT=10 0.5286 898.8 6.50 0.0050 JANAF 188.28 +/- 41.8 KJ CrO J 12/73 G B 67.99550 4.01398180E+00 6.27002450E-04 -2.79567940E-07 6.00031000E-11 -4.40579160E-15 2.13466930E+04 5.55171510E+00 2.84149960E+00 4.09533580E-03 -3.57764630E-06 8.17104390E-10 2.40720090E-13 2.16460670E+04 1.15179922E+01 2.26454051E+04 CRO2 2 3 332.6337 E-117 998, JANAF -75.312 +/- 41.8 KJ CrO2 J 12/73 G B 83.99490 5.84999980E+00 1.27251010E-03 -5.49205480E-07 1.04974910E-10 -7.39954860E-15 -1.10421830E+04 -1.74497632E+00 3.30126450E+00 8.16258570E-03 -5.89076800E-06 1.61708560E-11 1.08162670E-12 -1.03535690E+04 1.13991138E+01 -9.05799743E+03 CRO3 6 1 21.0987 10.5494 GURVICH 1982 CALCULATED BY NASA. -322.037 KJ CP @ 1200 K 0.16% CrO3 T 2/03 G B 99.99430 8.28386164E+00 1.94981497E-03 -8.59416757E-07 1.65569104E-10 -1.14362256E-14 -4.15903861E+04 -1.60755404E+01 2.23347303E+00 2.41293363E-02 -3.23881504E-05 2.06137981E-08 -5.06006431E-12 -4.02225119E+04 1.37499896E+01 -3.87319277E+04 CR2N CHROMIUM NITRIDE CRYSTAL JANAF -125.52 +/- 12.6 KJ Cr2N(s) J 12/73 C B 117.99894 8.09841850E+00 1.85336110E-03 1.42273060E-06 -5.58963900E-10 6.93071100E-14 -1.76848010E+04 -3.91474720E+01 2.03033880E+00 3.40064410E-02 -6.15249460E-05 5.31425480E-08 -1.67695210E-11 -1.67683130E+04 -1.16006980E+01 -1.50979548E+04 CR2O3 CHROMIUM OXIDE CONDENSED JANAF -1134.70 +/- 8.4 KJ Cr2O3(s) J 12/73 S B 151.99040 1.40122350E+01 1.38239780E-03 -2.37792260E-07 1.69950850E-10 -3.77058570E-14 -1.40982170E+05 -7.11015690E+01 2.93327730E+01 -1.02073850E-01 2.36011030E-04 -2.25780190E-07 7.77992890E-11 -1.42404060E+05 -1.35742810E+02 -1.36519668E+05 Cr2O3(L) J 12/73 L B 151.99040 1.88711050E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.33694980E+05 -9.99614700E+01 1.88711050E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.33694980E+05 -9.99614700E+01 0.00000000E+00 CR2FEO4 DICHROMIUM FERRUM TETRAOXIDE. DATA TAKEN FROM I.BARIN 1989. -1458.124 KJ Cr2FeO4 B /89 S C 223.83480 1.55564505E+01 1.09205438E-02 -6.78459948E-06 2.55612113E-09 -3.64830765E-13 -1.80620170E+05 -7.50507389E+01 -1.86852265E+00 1.04789892E-01 -1.95035400E-04 1.68861646E-07 -5.48639301E-11 -1.78056165E+05 3.76236322E+00 -1.75371008E+05 CR3C2 3-CHROMIUM 2-CARBIDE SOLID. DATA TAKEN FROM I.BARIN 1989 -85.354 KJ Cr3C2(S) B /89 S C 180.01030 1.43803845E+01 2.40334724E-03 9.15436967E-07 -2.48561026E-10 2.79849340E-14 -1.50902114E+04 -7.34861883E+01 -1.68140483E+00 7.44936012E-02 -1.22150468E-04 9.39505934E-08 -2.71337291E-11 -1.21690265E+04 2.29813080E+00 -1.02656681E+04 -160.666 KJ Cr7C3(S) B /89 S C 400.00570 2.69325544E+01 8.13786676E-03 1.71106267E-07 2.14298486E-10 -5.73918629E-14 -2.81724038E+04 -1.32914128E+02 1.26480339E+00 1.35085980E-01 -2.36886549E-04 1.97374948E-07 -6.14407486E-11 -2.39729821E+04 -1.44012483E+01 -1.93235681E+04 CR23C6 23-CHROMIUM 6-CARBIDE SOLID. DATA TAKEN FROM I. BARIN 1989. -328.444 KJ C6Cr23 B /89 S C 1267.97630 9.01158896E+01 -3.96673567E-03 2.71679400E-05 -9.85562288E-09 1.44623799E-12 -6.83766452E+04 -4.44799405E+02 1.38920966E+01 3.31573484E-01 -5.26586194E-04 3.94794929E-07 -1.08766607E-10 -5.44583198E+04 -8.42575556E+01 -3.95025083E+04 D DEUTERIUM JANAF 221.720+/-0.004 KJ HF298=221.717+/-2.4E-5 REF=ATCT A D J 3/82 G A 2.01410 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.59212596E+04 5.91714338E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.59212596E+04 5.91714338E-01 2.66666346E+04 D+ DEUTERIUM ION MOORE 1972 AND GORDON 1999. 1532.214 KJ 1540.324 KJ HF298=1540.321+/-2.7E-5 KJ REF=ATCT A D+ g 9/96 G B 2.01355 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.84512004E+05 -1.01841452E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.84512004E+05 -1.01841452E-01 1.85257379E+05 D- DEUTERIUM ANION HOTOP 1985 AND GORDON 1999 142.753 KJ D- G 9/96 G B 2.01465 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.64237667E+04 -1.01023912E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.64237667E+04 -1.01023912E-01 1.71691417E+04 DF DEUTEROFLUORIC ACID 0 STATWT=1 83755 STATWT=1 11 2.121 CM-1 2998.19 839.4 45.76 8.9 0.2907 0.00712 JANAF -275.51+/- 0.8 KJ DF J 6/77 G B 21.01251 2.72646200E+00 1.50912930E-03 -5.17049380E-07 8.54853710E-11 -5.41960240E-15 -3.39369400E+04 5.82982015E+00 3.49813860E+00 2.21767930E-04 -1.33202400E-06 2.56194930E-09 -1.15122410E-12 -3.41832320E+04 1.65507895E+00 -3.31376542E+04 HD PROTODEUTERIUM FROM ORIGINAL TABLES GURVICH 89 8.51 KJ 8.5 KJ HF298=0.319 +/-8.3E-5 KJ REF=ATCT A CP @ 1200 K 0.28% HD RUS 89 G A 3.02204 2.80029834E+00 1.15623360E-03 -3.06064442E-07 4.51518392E-11 -2.62838877E-15 2.38213151E+02 1.23069947E+00 3.43752369E+00 6.17471555E-04 -1.85267846E-06 2.32581486E-09 -8.35140695E-13 -1.77564616E+01 -2.41112115E+00 1.02241948E+03 HD+ PROTODEUTERIUM ION FROM ORIGINAL JANAF TABLES 1490.5 KJ 1496.83 CP @ 1300 K 0.79% HD+ j 9/77 G B 3.02149 3.63782858E+00 4.58875734E-04 1.13136423E-07 -4.23103495E-11 2.49509008E-15 1.78814567E+05 -2.37056371E+00 3.88006790E+00 -3.06534290E-03 8.17334271E-06 -6.80432062E-09 1.98627839E-12 1.78941448E+05 -2.79172055E+00 1.80021747E+05 DHO 1 1 23.4105 9.0975 6.4137 2725,1402,3707 X11=-41.51 X22=-11.9 X33=-82.34 X12=-16.98 X23=-20.08 X13=-12.91 GURVICH 1989 -245.276 KJ CP @ 6000 K 0.22% HDO L 5/95 G A 19.02144 0.27939505E+01 0.33086588E-02 -0.10334334E-05 0.15472460E-09 -0.87503559E-14 -0.30407527E+05 0.72889151E+01 0.42115416E+01 -0.23855882E-02 0.82921720E-05 -0.71895657E-08 0.22865905E-11 -0.30709525E+05 0.40224847E+00 -0.29499754E+05 DHO2 1 1 7.48 .832 .792 -2044 CM-1 -1292. CM-1 -94. CM-1 3620,1332, 871,2659,984 X11=-90. X12=-10. X13=-10. X15=-122. X16=-2. X22=-9. X23=-7. X25=-8. X26=-3. X33=-10. X35=-8. X36=-2. X55=-48. X56=-2. X66=-2. GURVICH 1989 . -134.358 KJ CP @ 6000 K 0.32 % HDO2 L 5/95 G A 35.02084 0.48569842E+01 0.41449474E-02 -0.14036401E-05 0.22259619E-09 -0.13165755E-13 -0.18651434E+05 0.74277419E-01 0.41089805E+01 0.13881673E-02 0.13185181E-04 -0.18475659E-07 0.76010528E-11 -0.18236260E+05 0.50328708E+01 -0.16865900E+05 OD DEUTERYL RADICAL FROM ORIGINAL DATA GURVICH 89 36.852 KJ CP @ 6000 K 0.2% OD RUS 89 G A 18.01350 0.28342371E+01 0.14734180E-02 -0.50643349E-06 0.84794290E-10 -0.53143844E-14 0.36312839E+04 0.63935773E+01 0.40708924E+01 -0.28210086E-02 0.50328224E-05 -0.30857249E-08 0.68372023E-12 0.33502462E+04 0.26044498E+00 0.44772871E+04 OD- DEUTERYL ION FROM ORIGINAL DATA GURVICH 89 -139.198 KJ HF298=-138.7+/-0.84 KJ REF=SCHULZ, MEAD, JONES, LINEBERER JCP 77,(1982),1153 CP @ 2500 K 0.11% OD- RUS 89 G A 18.01405 0.27763885E+01 0.15258004E-02 -0.52291732E-06 0.84887426E-10 -0.48226449E-14 -0.18319323E+05 0.53434282E+01 0.35593270E+01 -0.24042233E-03 -0.23249148E-06 0.17198317E-08 -0.94690846E-12 -0.18536277E+05 0.12466308E+01 -0.17484852E+05 DO2 1 2 7030 STATWT=2 1.945 E-117 2530,1020,1123 GURVICH 89 9.387 KJ 6.487 KJ CP @ 400 K 0.36% DO2 RUS 89 G B 34.01290 4.45573114E+00 2.06607643E-03 -5.66117475E-07 7.20169946E-11 -3.62843466E-15 -8.10085761E+02 1.63807075E+00 4.02991705E+00 -2.78860182E-03 1.84192793E-05 -2.24181681E-08 8.78165227E-12 -4.19907996E+02 5.24187832E+00 7.80243694E+02 SD 1 0(2) 30769(2) 59566(2) 63872(4), 71205(4), 71328(2) 76717(4) 79320(4), 18865 1417 1859.16 30.95 48.85 29.3 0.100 0.172 0.105 .571167 .6172119 .6175838 0.5942658 0.58986 0.58986 .564292 NIST WEBBOOK CSAZAR LENINGER & BURCAT JPC 2003 . 140.14+/- 0.52 KJ CP @ 1300 K 0.32% SD IU 2/03 G A 34.07910 3.24504866E+00 1.25276603E-03 -4.46274222E-07 7.30968355E-11 -4.33084799E-15 1.57906172E+04 4.90618519E+00 3.69382042E+00 -1.83803156E-03 5.23925510E-06 -3.83522579E-09 8.60488290E-13 1.57961846E+04 3.14078205E+00 1.68548409E+04 D2 REFERENCE ELEMENT 0. 0 CP @ 6000 K 0.10% D2 RUS 89 G B 4.02820 2.73068949E+00 1.48004749E-03 -4.79314695E-07 7.89495975E-11 -4.88380620E-15 -7.95267579E+02 1.64265990E+00 3.49546974E+00 2.58348157E-04 -1.31762502E-06 2.42912017E-09 -1.05982498E-12 -1.04631580E+03 -2.51905534E+00 0.00000000E+00 D2+ FROM ORIGINAL JANAF TABLES 1492.29 KJ 1498.57 KJ CP @ 1300 K 0.76% D2+ J 9/77 G B 4.02766 3.92368570E+00 2.22864953E-04 1.96265789E-07 -5.64256687E-11 3.39718341E-15 1.78913148E+05 -3.88393204E+00 3.82876883E+00 -3.25946187E-03 1.05345842E-05 -1.02332009E-08 3.41909767E-12 1.79164176E+05 -2.37676862E+00 1.80235315E+05 D2- 2 2 12 1202 17.5 0.141 JANAF 77 ESTIMETED 241.42 KJ 235.36 KJ CP @ 1300 K 0.21% D2- J 9/77 G B 4.02875 3.83396908E+00 8.21355049E-04 -2.61248475E-07 4.43534405E-11 -2.74786624E-15 2.70340679E+04 -3.26230544E+00 3.25565602E+00 5.02863621E-04 4.26580295E-06 -5.93329687E-09 2.34465550E-12 2.72875414E+04 1.93204603E-01 2.83076358E+04 D2O DEUTERATED WATER 2 15.4196 7.2704 4.8478 2788.02, 2671.69,1178.33 X11=-21.94 X22=-9.46 X33=-24.99 X12=-8.77 X13=-85.76 X23=-10.27 GURVICH 89 -246.261 KJ -249.21+/-0.13 KJ CP @ 6000 K 0.36% D2O g 6/99 G A 20.02760 2.94501470E+00 3.54821768E-03 -1.20330628E-06 1.90642832E-10 -1.12513216E-14 -3.09820676E+04 6.12279719E+00 4.09682717E+00 -1.67121258E-03 7.73454843E-06 -6.88015073E-09 2.18930533E-12 -3.11758628E+04 7.23653438E-01 -2.99729028E+04 D2O2 DEUTERIUM PEROXIDE 2 4.92 0.788 0.733 -2058 -1302 -102 1/CM 2667,1028, 869,2661,947 X11=-48 X12=-6 X13=-8 X15=-88 X16=-2 X22=-5 X23=-5 X25=-6 X26=-2 X33=-10 X35=-8 X36=-1 X55=-47 X56=-2 X66=-2 TSIV 1978 . -144.3 KJ CP @ 6000 K 0.40 % D2O2 g 6/99 G B 36.02700 5.14099412E+00 4.24770619E-03 -1.51625265E-06 2.48828911E-10 -1.50545304E-14 -1.92648912E+04 -1.82579388E+00 3.99335958E+00 3.03682596E-03 1.02967795E-05 -1.60576667E-08 6.83692371E-12 -1.87432656E+04 5.12865282E+00 -1.73552019E+04 D2S DEUTERATED SULFIDE 2 5.484 4.508 2.444 1999,1896.38, 855.45 X11=-12.91 X22=-2.95 X33=-12.39 X12=-10.14 X13=-48.80 X23=-10.88 MILLER ET AL JCP 46,(1967),2292-2297 + MCBRIDE . -21.114 KJ -24.007+/- 0.8 KJ CP @ 1300 K 0.49% D2S g 6/01 G A 36.09420 3.98099658E+00 2.99684145E-03 -1.08624720E-06 1.81265880E-10 -1.10816328E-14 -4.35437761E+03 2.03253673E+00 3.96539676E+00 -9.52689119E-04 9.60156793E-06 -9.56853312E-09 3.01603262E-12 -4.09459065E+03 3.23907392E+00 -2.88730785E+03 ELECTRON GAS TSIV 0.0 KJ ELECTRON GAS L 6/88 G 0.00055 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.74537500E+03 -0.11720813E+02 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.74537500E+03 -0.11720813E+02 0.00000000E+00 F JANAF 79.39+/-0.3 KJ HF298=79.223+/-0.16 KJ REF=ATCT A F J 6/82 G A 18.99840 0.26716339E+01 -0.17461853E-03 0.69066504E-07 -0.11953478E-10 0.75236739E-15 0.87874123E+04 0.39842568E+01 0.24196743E+01 0.29392909E-02 -0.89212228E-05 0.99118537E-08 -0.37947152E-11 0.87573220E+04 0.47468987E+01 0.95483679E+04 FO 0 STATWT=2 193.80 STATWT=2 1.05870547 1.05870547 1052.99376 1052.99376 9.90030 9.90030 CHASE ATCT A 110.632 KJ 111.267+/-0.69 KJ HF298=109. +/-10 KJ REF=M.W.CHASE JPCRD 25 (1996),551 ALSO GURVICH 89 CP @ 400 K 0.32% FO ATcT /A G B 34.99780 4.10435161E+00 3.22444815E-04 -6.01630664E-08 -1.10998596E-11 1.61567239E-15 1.20593514E+04 2.35480534E+00 4.34438108E+00 -5.37168023E-03 1.77166504E-05 -2.00073120E-08 7.67510992E-12 1.22051341E+04 2.24948929E+00 1.33822679E+04 FO2 O-F-O 2 2 1049.3 STATWT=2 2.9573 4.9779 7.9351 1050,600,1200 CHASE JPCRD 25 (1996),551 . 378.6+/-20 KJ CP @ 200 K 0.55% FO2 O-F-O T 02/97 G C 50.99720 6.49703714E+00 6.37827524E-04 -2.77002473E-07 5.01580874E-11 -3.23770263E-15 4.32340446E+04 -7.76454500E+00 3.28036811E+00 2.83373458E-03 1.67141583E-05 -2.89732189E-08 1.30497405E-11 4.43342884E+04 1.01751445E+01 4.55348541E+04 FO2 F-O-O 1 2 8630 STATWT=2 1.0714 8.3532 9.4246 1487,376,579.3 CHASE JPCRD 25 (1966),551 25.4 +/-2. KJ HF298=25.497+/-0.47 KJ REF=ATCT A CP @ 1200 K 0.34% FO2 F-O-O T 02/97 G B 50.99720 6.04302238E+00 6.92267660E-04 -1.41442202E-07 1.67666488E-11 -1.02129739E-15 1.03557297E+03 -3.85061644E+00 3.13625166E+00 1.16477108E-02 -1.82583930E-05 1.50964178E-08 -5.01239416E-12 1.73596746E+03 1.05579694E+01 3.05490041E+03 F2 REFERENCE ELEMENT 0. CP @ F2 REF ELEMENT RUS 89 G A 37.99681 3.86166219E+00 7.88367679E-04 -1.81982940E-07 -9.17436560E-12 2.65193472E-15 -1.23238655E+03 2.04119869E+00 3.20832415E+00 1.25919179E-03 3.89747979E-06 -7.22184984E-09 3.31837862E-12 -1.03425794E+03 5.61903603E+00 0.00000000E+00 F2O F-O-F 2 1 1.4392 7.7225 9.1617 925,461,831 X11=-4.5 X22=-0.4 X33=-6.3 X12=-6.1 X13=-19.2 X23=-11.0 24.5+/-2. KJ HF298=25.439+/-0.85 KJ REF=ATCT A CP @ 200 K 0.24 % F2O F-O-F g 5/99 G A 53.99621 6.06108975E+00 1.15961203E-03 -3.75240266E-07 6.51442886E-11 -4.05767505E-15 8.77698718E+02 -5.59764248E+00 2.70030207E+00 1.13302499E-02 -1.03150938E-05 2.39433049E-09 7.96759423E-13 1.72399199E+03 1.14405456E+01 2.94665591E+03 F2O2 F-O-O-F 2 1 4.1409 16.747 19.247 1210,630.360, 202,614,466 ATCT A 32.87+/-1.3 KJ HF298=19.2+/-2. KJ REF=CHASE JPCRD 25 (1996),551 CP @ 1200 K 0.24% F2O2 F-O-O-F ATcT /A G B 69.99561 8.65306600E+00 1.38757623E-03 -5.45322964E-07 9.33107078E-11 -5.81240066E-15 1.04381815E+03 -1.69986695E+01 2.14732347E+00 2.93490625E-02 -4.95409067E-05 4.05002590E-08 -1.28729207E-11 2.37236337E+03 1.42255077E+01 3.95332978E+03 FE REFERENCE ELEMENT JANAF 0.0 KJ Fe(a) J 3/78 S B 55.84700 4.69080173E+03 -9.90659991E+00 2.69427446E-03 5.54445321E-06 -3.01659823E-09 -1.41547586E+06 -2.49294387E+04 2.41337476E+00 -1.57780744E-03 2.14701339E-05 -3.80171438E-08 2.20426984E-11 -7.74380998E+02 -1.06560296E+01 0.00000000E+00 Fe(b) J 3/78 S B 55.84700 6.59678809E+02 -1.14058217E+00 4.96306997E-04 0.00000000E+00 0.00000000E+00 -2.52106802E+05 -3.65665236E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Fe(c) J 3/78 S B 55.84700 6.10109990E+01 -1.60945061E-01 1.68369493E-04 -7.74563702E-08 1.33091290E-11 -1.65335454E+04 -3.13710668E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Fe(d) J 3/78 S B 55.84700 -4.35904698E+02 7.68489448E-01 -4.46898892E-04 8.67070913E-08 0.00000000E+00 1.87925534E+05 2.45057619E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Fe(L) J 3/78 L B 55.84700 5.53538332E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.27428941E+03 -2.94772271E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 FE JANAF 415.5 +/- 1.3 KJ Fe J 3/78 G B 55.84700 3.26197970E+00 -1.05582533E-03 5.92906998E-07 -1.07189455E-10 7.48064402E-15 4.90969873E+04 3.52443894E+00 1.70744428E+00 1.06339224E-02 -2.76118171E-05 2.80917854E-08 -1.01219824E-11 4.91843725E+04 9.80811099E+00 4.99728787E+04 FE+ ION HF298=[1181.144] KJ JANAF Fe+ J 6/84 G C 55.84645 3.33602399E+00 -2.72549262E-04 8.05440344E-09 1.51229089E-11 -1.43376595E-15 1.41036455E+05 2.86476968E+00 2.76418106E+00 2.86948238E-03 -7.61235651E-06 8.18183334E-09 -3.11792199E-12 1.41159039E+05 5.53997981E+00 1.42058161E+05 FE- ION HF298=[393.338] KJ JANAF Fe- J 6/84 G C 55.84755 3.36310586E+00 -8.29375042E-04 3.12426241E-07 -5.20068355E-11 3.17875241E-15 4.63564307E+04 2.76802421E+00 1.52174510E+00 9.79673193E-03 -2.11078670E-05 1.84820903E-08 -5.89537134E-12 4.65710215E+04 1.08683385E+01 4.73074180E+04 FECL FERROUS CHLORIDE 0 STATWT=6 200 STATWT=8 1000 STATWT=8 4000 STATWT=8 [0.17795] 404.92 1.19 [0.00075] JANAF 251.0 +/- 84 KJ FeCL J 6/65 G A 91.29970 4.69406690E+00 1.16040780E-04 -2.08401750E-08 -1.76265560E-12 5.23138140E-16 2.87903440E+04 4.19355506E+00 3.78858260E+00 4.36780110E-03 -6.69223280E-06 4.17074540E-09 -8.46867730E-13 2.89200970E+04 8.35336756E+00 3.01925149E+04 FECL2 FERRIC CHLORIDE CONDENSED JANAF -341.833 +/- 0.42 KJ FeCL2(s) J 12/70 S C 126.75240 7.11222710E+00 1.10869530E-02 -1.70727420E-05 1.35158170E-08 -4.13650360E-12 -4.36009850E+04 -2.89940550E+01 7.11222710E+00 1.10869530E-02 -1.70727420E-05 1.35158170E-08 -4.13650360E-12 -4.36009850E+04 -2.89940550E+01 -4.11137739E+04 FeCL2(L) J 12/70 L C 126.75240 1.22888630E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.11098210E+04 -5.31930570E+01 1.22888630E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.11098210E+04 -5.31930570E+01 0.00000000E+00 FECL2 FERRIC CHLORIDE 2 0 STATWT=10 4800 STATWT=10 7140 STATWT=5 0.050489 327,88(2),492 JANAF -141.+/-2.1 KJ FeCL2 J 12/70 G B 126.75240 6.94926010E+00 5.33716410E-04 7.02212070E-08 -6.14754900E-11 6.79331430E-15 -1.90458320E+04 -3.75951441E+00 5.45575050E+00 7.96329270E-03 -1.25939640E-05 8.99767340E-09 -2.32423630E-12 -1.88442970E+04 3.02284219E+00 -1.69583047E+04 FECL3 FERRUN CHLORIDE CONDENSED JANAF -399.405+/-0.84 KJ FeCL3(s) J 6/65 S C 162.20510 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.39556855E+00 2.02608434E-01 -8.44505923E-04 1.59286602E-06 -1.07989321E-09 -5.00144664E+04 2.44450935E+01 -4.80371062E+04 FeCL3(L) J 6/65 L C 162.20510 1.61031270E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.84135278E+04 -6.75758990E+01 1.61031270E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.84135278E+04 -6.75758990E+01 -4.80371062E+04 FECL3 6 6 83.1667 41.5834 130(2),160,310(2),350 JANAF -253.13 +/- 5.0 KJ FeCL3 J 6/65 G C 162.20510 9.77711060E+00 2.44213620E-04 -1.03139940E-07 1.92074260E-11 -1.31792990E-15 -3.34395700E+04 -1.45491463E+01 7.56148730E+00 9.73382490E-03 -1.55433050E-05 1.11863680E-08 -3.00229980E-12 -3.30136240E+04 -3.98583203E+00 -3.04431637E+04 FEO FERRIC OXIDE JANAF -272.044 KJ FeO(s) J 6/65 S C 71.84640 5.83164890E+00 1.42751560E-03 -9.32081430E-08 -6.59977630E-12 -2.25121430E-14 -3.45669020E+04 -2.64469900E+01 5.31954750E+00 2.20965910E-03 1.07217750E-06 -2.79297290E-09 1.33207330E-12 -3.44071650E+04 -2.36860340E+01 -3.27183475E+04 FeO(L) J 6/65 L C 71.84640 8.20224820E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.38486150E+04 -4.00791290E+01 8.20224820E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.38486150E+04 -4.00791290E+01 0.00000000E+00 FEO FERRUM OXIDE 0 STATWT=10 10000 STATWT=10 16000 STATWT=5 [0.4184] 880.0 5.0 0.00293 251.04 +/- 20.9 KJ FeO J 9/66 G B 71.84640 4.20498170E+00 2.68384520E-04 -8.94267360E-08 3.18559110E-11 -3.39225430E-15 2.88291700E+04 4.83043159E+00 2.82452560E+00 4.30492070E-03 -4.10847810E-06 1.32011890E-09 7.13162170E-14 2.91940350E+04 1.18911760E+01 3.01938519E+04 FE(OH)2 FERRIC HYDROXIDE JANAF -574.04 +/- 2.9 KJ Fe(OH)2(s) J 6/66 C B 89.86168 7.40318080E+00 1.19817420E-02 -1.49576110E-06 -5.05263590E-09 2.00371110E-12 -7.15922660E+04 -3.46732670E+01 1.00912180E+01 4.45231410E-03 4.06668550E-06 -4.00945250E-09 2.39471640E-13 -7.22776880E+04 -4.84000340E+01 -6.90429813E+04 FE(OH)2 FERRUM HYDROXIDE 2 0 STATWT=5 0.2814 18.6208 18.9022 2300,450,800,750,320,700,400,2600,570 -330.54 +/- 2.1 KJ Fe(OH)2 J 12/66 G C 89.86168 8.96262012E+00 4.20137342E-03 -1.61017443E-06 2.68347076E-10 -1.63497305E-14 -4.27994358E+04 -1.86912367E+01 -1.67667734E+00 6.16931464E-02 -1.20738995E-04 1.09814026E-07 -3.72856831E-11 -4.11289708E+04 2.96771710E+01 -3.97541166E+04 FE(OH)3 FERRUM HYDROXIDE JANAF -832.62 +/-12.6 KJ Fe(OH)3(s) J 6/66 C B 106.86902 8.02239260E+00 1.64201350E-02 -1.23693780E-07 -6.81928380E-09 2.32769070E-12 -1.03213360E+05 -3.79340200E+01 4.41168360E+00 3.26824620E-02 -2.23938150E-05 2.86467920E-09 2.26223210E-12 -1.02718340E+05 -2.13310140E+01 -1.00141482E+05 FES FERRUM MONOSULFIDE CONDENSED JANAF -101.67 +/- 0.8 KJ FeS(a) J 9/77 S B 87.91300 1.89776270E+01 -1.09542820E-01 2.21860160E-04 0.00000000E+00 0.00000000E+00 -1.49952420E+04 -7.81254350E+01 1.89776270E+01 -1.09542820E-01 2.21860160E-04 0.00000000E+00 0.00000000E+00 -1.49952420E+04 -7.81254350E+01 -1.22458515E+04 FeS(b) J 9/77 S B 87.91300 8.70285050E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.46897380E+04 -4.20821020E+01 8.70285050E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.46897380E+04 -4.20821020E+01 0.00000000E+00 FeS(c) J 9/77 S B 87.91300 -2.68304830E+00 3.67651040E-02 -5.21822740E-05 3.16071700E-08 -6.41260410E-12 -1.14986840E+04 1.62391240E+01 9.37241760E+00 9.41620590E-04 -1.58298640E-05 1.83808810E-08 -5.77070670E-12 -1.45816850E+04 -4.51415160E+01 0.00000000E+00 FeS(L) J 9/77 L B 87.91300 7.52328060E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.01642370E+04 -3.19709300E+01 7.52328060E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.01642370E+04 -3.19709300E+01 0.00000000E+00 FES FERRUM MONOSULFIDE 370.767 KJ FeS(G) B /89 G C 87.91100 4.14494627E+00 7.05834738E-04 -5.16986528E-07 1.86466769E-10 -2.22683845E-14 4.33002296E+04 6.46991922E+00 2.90286012E+00 6.65546290E-03 -1.14989921E-05 9.33240931E-09 -2.89374741E-12 4.35159803E+04 1.22605433E+01 4.45927661E+04 FESO4 FERROUS SOULFATE JANAF -928.85 +/-8.4 KJ FeSO4(s) J 6/66 S C 151.91060 1.16089290E+01 1.38046970E-02 -9.81263800E-06 3.60878110E-09 -5.09762790E-13 -1.16191860E+05 -5.64778170E+01 3.50576840E+00 3.70297010E-02 -2.90335310E-05 4.57785890E-09 2.62020870E-12 -1.14162500E+05 -1.52232410E+01 -1.11717626E+05 FES2 PYRITE JANAF -171.54 +/-2.1 KJ FeS2(s) J 9/77 C C 119.97900 -8.85153200E+01 3.27489310E-01 -4.10574390E-04 2.29281460E-07 -4.77644150E-11 -4.65124760E+02 4.41730450E+02 4.03456630E-01 4.26746840E-02 -8.40306260E-05 7.63014410E-08 -2.54323160E-11 -2.20459270E+04 -5.54563930E+00 -2.06325071E+04 FE2CL4 (FECL2)2 0 STATWT=10 4600 STATWT=10 7140 STATWT=5 31.1433 218.7538 JANAF -431.37 +/- 4.2 KJ Fe2CL4 J 12/70 G B 253.50480 1.53575000E+01 6.42078610E-04 2.08177300E-08 -5.15805590E-11 6.06734950E-15 -5.65100370E+04 -3.18965871E+01 1.27382420E+01 1.32355580E-02 -2.16418730E-05 1.59936670E-08 -4.35070970E-12 -5.61065790E+04 -1.98247491E+01 -5.18820452E+04 FE2CL6 (FECL3)2 4 116.3664 194.7424 311.1088 350,310, 300,260,250,230,200,120,110(3),100,95,90,85,70,35,18 JANAF -654.38 +/- 8.4 KJ Fe2CL6 J 6/65 G B 324.41020 2.15645031E+01 4.62349015E-04 -1.84952078E-07 3.20143043E-11 -2.01002737E-15 -8.52432375E+04 -5.86538185E+01 1.42211808E+01 4.35485968E-02 -9.60390188E-05 9.37463081E-08 -3.36051626E-11 -8.41996265E+04 -2.59244694E+01 -7.87030865E+04 FE2O3 HEMATITE -824.248 KJ Fe2O3(S) Solid-A B /89 S C 159.68820 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.52218166E-01 6.70757040E-02 -1.12860954E-04 9.93356662E-08 -3.27580975E-11 -1.01344092E+05 -6.15024507E+00 -9.91336832E+04 Fe2O3(S) Solid-B B /89 S C 159.68820 3.53051527E+02 -9.72758065E-01 1.04598367E-03 -4.95511272E-07 8.73647747E-11 -1.95976954E+05 -1.81528607E+03 8.01447907E+01 -6.20141606E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.36185811E+05 -4.61194426E+02 -9.91336832E+04 FE3C TRIFERRUMCARBIDE 25.104 KJ Fe3C (S) Solid-A B /89 S C 179.54600 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.68770665E+00 1.04155445E-02 -9.03325722E-07 7.59127519E-10 0.00000000E+00 -3.25545652E+02 -4.56881802E+01 3.01929999E+03 Fe3C (S) Solid-B B /89 S C 179.54600 1.29117933E+01 1.45677470E-03 5.11471347E-08 -2.03130285E-11 2.64589235E-15 -1.62949142E+01 -5.96219813E+01 1.28970825E+01 1.48707284E-03 3.83705751E-08 -2.70661902E-11 6.58822517E-15 -1.15745541E+01 -5.95430074E+01 3.01929999E+03 Fe3C (L) Liquid B /89 L C 179.54600 1.46661913E+01 -1.66080339E-04 1.41368457E-07 -5.33048944E-11 7.51357777E-15 5.30022441E+03 -6.59621815E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.01929999E+03 FE3O4 MAGNETITE -1118.383 KJ Fe3O4(S) Solid-A B /89 S C 231.53260 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.84450959E+00 4.39051578E-02 5.24676763E-05 -2.20801809E-07 1.74856371E-10 -1.38015344E+05 -2.38418082E+01 -1.34509791E+05 Fe3O4(S) Solid-B B /89 S C 231.53260 8.84307558E+01 -1.48964861E-01 1.25760044E-04 -4.70060974E-08 6.78732076E-12 -1.62143803E+05 -4.63815254E+02 7.97181560E+01 -9.83508037E-02 4.36398095E-05 0.00000000E+00 0.00000000E+00 -1.61758880E+05 -4.27156556E+02 -1.34509791E+05 Fe3O4(L) Liquid B /89 L C 231.53260 2.45827554E+01 1.11718119E-03 -2.88207928E-07 0.00000000E+00 0.00000000E+00 -1.26461365E+05 -1.15899474E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.34509791E+05 GEBR GERMANIUM BROMIDE 1 144.47 KJ 137.44 KJ CP @ 700 K 0.14% GeBr RUS 91 G B 152.51400 5.37334408E+00 -6.76936973E-04 2.44834869E-07 -3.17858430E-11 1.25231490E-15 1.48281157E+04 2.07006807E-01 3.55872665E+00 3.55692441E-03 -5.33454710E-07 -4.21585176E-09 2.54436386E-12 1.53226264E+04 9.65613413E+00 1.65299120E+04 GEBR2 GERMANIUM DIBRONIDE 2 1 165000. 288,267,102 GURVICH 1991. . -60.963 CP @ 400 K 0.21 % Br2 Ru s 91 G B 232.41800 6.88516604E+00 1.21917413E-04 -4.87714621E-08 8.44224690E-12 -5.30054609E-16 -9.41426303E+03 -9.38759565E-01 4.95506908E+00 1.14288300E-02 -2.51749286E-05 2.45541548E-08 -8.79690109E-12 -9.13939058E+03 7.66723245E+00 -7.33210941E+03 GEBR3 GERMANIUM TRIBOMO 3 2 1700000. 330(2),280, 150,110(2) GURVICH 1991 . -96.164 KJ -119.031 +/-50. KJ CP @ 400 K 0.28% GeBr3 RUS 91 G B 312.32200 9.76493341E+00 2.49387982E-04 -9.97238821E-08 1.72573376E-11 -1.08331733E-15 -1.72888982E+04 -1.21585258E+01 5.95663141E+00 2.23501022E-02 -4.89008509E-05 4.74893514E-08 -1.69644626E-11 -1.67392586E+04 4.86495514E+00 -1.43160942E+04 GEBR4 GERMANIUM TETRABROMIDE 12 1 6090000. 335.1(3), 235.7,111.1(3),74.7(2) GURVICH 1991. -261.287 KJ -291+/-6. KJ CP @ 400 K 0.27% GeBr4 RUS 91 G B 392.22600 1.26993588E+01 3.18891973E-04 -1.27501775E-07 2.20626094E-11 -1.38489060E-15 -3.88643283E+04 -2.49634414E+01 7.87919568E+00 2.82172586E-02 -6.16193016E-05 5.97669067E-08 -2.13326327E-11 -3.81660434E+04 -3.40153686E+00 -3.49990559E+04 GECL GERMANIUM CHLORID 1 2 68.66 KJ 69.03+/-18. KJ HF298=106.9 KJ REF=WANG & ZHANG JPC A 108, (2004),10346-353 CP @ 400 K & 1300 K 0.17% GeCL A 1/05 G B 108.06270 5.17762971E+00 -4.66039986E-04 1.42197756E-07 -1.05389955E-11 6.01746946E-17 6.69935596E+03 5.74624469E-03 2.72444852E+00 8.95175345E-03 -1.25463066E-05 6.75349002E-09 -1.04007672E-12 7.19016201E+03 1.18835382E+01 8.30234313E+03 GECL2 GERMANIUM DICHLORIDE SINGLET 2 1 11.8266 32.4945 45.3209 393,374,152 WANG & ZHANG JPC A 108,(2004),10346-353 -166.39 KJ -166.9 KJ HF298=-171. +/-5. KJ REF=GURVICH 1991) CP @ 400 K 0.26% GeCl2 singlet A 1/05 G B 143.51540 6.79351478E+00 2.18561190E-04 -8.72823862E-08 1.50910985E-11 -9.46763902E-16 -2.21563223E+04 -3.25039811E+00 3.84255008E+00 1.67529188E-02 -3.57118572E-05 3.40926252E-08 -1.20372990E-11 -2.17097912E+04 1.00619837E+01 -2.00733417E+04 ?? GECL2 GERMANIUM DICHLORIDE TRIPLET 2 3 7.1869 41.5489 48.7357 394,346,108 WANG & ZHANG JPC A 108,(2004),10346-353 102.53 KJ 102.3 KJ CP @ 400 K 0.24% GeCL2 triplet A 1/05 G B 143.51540 6.81293089E+00 1.98046120E-04 -7.90981674E-08 1.36770236E-11 -8.58091771E-16 1.02206003E+04 -1.95991296E+00 4.11512740E+00 1.53508236E-02 -3.27831640E-05 3.13344673E-08 -1.10725565E-11 1.06275124E+04 1.02027699E+01 1.23037918E+04 GECL3 GERMANIUM TRICHLORIDE 3 2 72.7468 40.4236 401(2),362,159,126(2) WANG & ZHANG JPC A 108,(2004),10346-353 -233.692 KJ -234.4 KJ HF0=-266.102 +/-50. KJ REF=GURVICH 1979 (ERROR IN 1991) CP @ 400 K 0.30% GeCL3 Wang & Z A 1/05 G B 178.96810 9.66739396E+00 3.52083734E-04 -1.40609944E-07 2.43120518E-11 -1.52528179E-15 -3.11661085E+04 -1.46964485E+01 4.87749855E+00 2.72689732E-02 -5.82615423E-05 5.57079208E-08 -1.96911957E-11 -3.04439818E+04 6.89576825E+00 -2.81916794E+04 GECL4 GERMANIUM TETRACHLORIDE 12 1 70.6231 125(3), 171.2(3),396.9,459(3) WANG & ZHANG JPC A 108,(2004),10346-353 -498.55 KJ -500.9 +/-5.0 KJ HF0=-500. +/-10. KJ REF=GURVICH 1991 CP @ 400 K 0.32% GeCL4 Wang & A 1/05 G B 214.42080 1.24258326E+01 6.06654290E-04 -2.42012844E-07 4.18147899E-11 -2.62205604E-15 -6.40524947E+04 -2.93922591E+01 4.88842695E+00 4.18964270E-02 -8.77843613E-05 8.28593113E-08 -2.90301372E-11 -6.28780637E+04 4.80674244E+00 -6.01839435E+04 GEH3CL CHLOROGERMANE 2 1 1.0766 19.8078 422,602(2), 848,874(2),2120,2129(2) WANG & ZHANG JPC A 108,(2004),10346-353 67.63 KJ 57.7 KJ CP @ 1300 K 0.59% GeH3Cl A 1/05 G B 111.08652 7.05170839E+00 5.69805692E-03 -2.14367790E-06 3.56659527E-10 -2.17964076E-14 4.17257822E+03 -1.06064602E+01 1.12153499E+00 2.60156187E-02 -3.16506126E-05 2.16972347E-08 -6.24282523E-12 5.68867761E+03 1.92353641E+01 6.93967534E+03 GEH4 GERMANIUM TETRAHYDRIDE 12 1 1.0505 819(3), 931(2),2106,2114(3) WANG & ZHANG JPC A 108,(2004), 10346-353 90.3+/-2. KJ HF298=90.59+/-2 REF=GUNN GREEN JPC 65,(1961),779 CP @ 1300 K 0.65% GeH4 A 1/05 G B 76.64176 5.41474159E+00 7.24155154E-03 -2.71818301E-06 4.51535021E-10 -2.75635275E-14 8.46356611E+03 -7.83419271E+00 2.54992789E+00 7.13885765E-03 1.43758337E-05 -2.33592977E-08 9.65676013E-12 9.69756465E+03 9.02678812E+00 1.08605318E+04 H C.E. MOORE "SELECTED TABLES OF ATOMIC SPECTRA" NSRDS-NBS SEC 6 1972 P. A1 I. 211.801 KJ HF298=217.998+/-3.4E-5 REF=ATCT A H L 6/94 G A 1.00794 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25473660E+05 -0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25473660E+05 -0.44668285E+00 0.26219035E+05 H+ MOORE NSRDS-NBS 3, SEC6, 1972. 1528.085 KJ 1536.246 KJ HF298=1536.245+/-3.5E-5 KJ REF=ATCT A H+ g 10/00 G B 1.00739 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.84021488E+05 -1.14064664E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.84021488E+05 -1.14064664E+00 1.84766863E+05 H- JANAF 1982 132.834 KJ H- L /7/88 G B 1.00849 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.15976167E+05 -0.11390139E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.15976167E+05 -0.11390139E+01 0.16721542E+05 HBR HYDROBROMIC ACID CALCULATED FROM ORIGINAL TABLES GURVICH 1989 -36.29+/-0.16 KJ HF298=-36.142+/-0.16 KJ REF=ATCT A CP @ 6000 K 0.32% HBR RUS 89 G B 80.91194 0.28330819E+01 0.14872632E-02 -0.51463345E-06 0.87853840E-10 -0.57591453E-14 -0.52289003E+04 0.74405672E+01 0.34894141E+01 0.27295667E-03 -0.15997163E-05 0.33659948E-08 -0.16408428E-11 -0.54089034E+04 0.39796907E+01 -0.43646589E+04 HCL HYDROCHLORIC ACID CALCULATED FROM ORIGINAL TABLES GURVICH 1989 -92.31 KJ HF298=-92.178+/-0.10 KJ REF=ATCT A CP @ 6000 K 0.17% HCL RUS 89 G B 36.46064 0.27575767E+01 0.14538737E-02 -0.47964697E-06 0.77790943E-10 -0.47957377E-14 -0.11913766E+05 0.65219722E+01 0.34637647E+01 0.47648423E-03 -0.20030122E-05 0.33171437E-08 -0.14495818E-11 -0.12144352E+05 0.26642828E+01 -0.11102278E+05 HOCL 1 1 4.357 3609.2,1240,725 GURVICH 89 -72.8 KJ CP @ 400 K 0.25% HOCL RUS 89 G B 52.46004 0.43664934E+01 0.20513656E-02 -0.67087650E-06 0.10131893E-09 -0.57791828E-14 -0.10576070E+05 0.28049555E+01 0.35465037E+01 0.23321738E-02 0.52331522E-05 -0.97366010E-08 0.44672936E-11 -0.10299629E+05 0.73974601E+01 -0.91094784E+04 HF HYDROFLUORIC ACID CALCULATED FROM ORIGINAL TABLES GURVICH 1989 -273.3+/-0.7 KJ HF298=-272.864+/-0.16 KJ REF=ATCT A CP @ 1200 K 0.35% HF RUS 89 G B 20.00634 0.29204304E+01 0.85796097E-03 -0.16306811E-06 0.13780358E-10 -0.29021238E-15 -0.33685882E+05 0.42144066E+01 0.34811480E+01 0.21334107E-03 -0.68985280E-06 0.85966803E-09 -0.23549086E-12 -0.33913127E+05 0.10259567E+01 -0.32870247E+05 HOF 1 1 1.464 3537,1359,886 GURVICH 89 CP @ 400 K 0.29% HOF RUS 89 G B 36.00574 0.41252846E+01 0.23151964E-02 -0.77666557E-06 0.11954885E-09 -0.69172673E-14 -0.13072651E+05 0.28986184E+01 0.39203542E+01 -0.13992801E-02 0.13911528E-04 -0.17901805E-07 0.72456494E-11 -0.12851722E+05 0.48785828E+01 -0.11654111E+05 HI HYDROIODIC ACID 2 6.512 2309.06 39.73 0.1715 JANAF 26.359+/-0.21 KJ HF298=26.558+/-0.047 KJ REF=ATCT A HI J 9/61 G B 127.91241 2.91040080E+00 1.56881880E-03 -5.92276320E-07 1.05370940E-10 -7.03751160E-15 2.25086590E+03 7.86447051E+00 3.69637220E+00 -1.42247550E-03 3.01311880E-06 -1.26664030E-09 -3.50987650E-14 2.10735810E+03 4.08812111E+00 3.17030779E+03 HNO NITROGEN OXIDE-HYDRIDE NITROSYL HYDRIDE HN=O 1 1 6280 STATWT=3 13154.4 STATWT=1 18.476 22.156 22.156 1.411 1.325 1.325 1.306 1.242 1.242 2684,1501,1565 2850,992,1468 2854,981,1421 JACOX (1988) ATCT A 106.842+/-0.125 KJ HF0=105.+/-10.5 KJ REF=GURVICH 1989 CP @ 6000 K 0.91% HNO ATcT /A G A 31.01408 3.16598124E+00 2.99958892E-03 -3.94376786E-07 -3.85344089E-11 7.07602668E-15 1.17726311E+04 7.64511172E+00 4.53525574E+00 -5.68543377E-03 1.85198540E-05 -1.71881225E-08 5.55818157E-12 1.16183003E+04 1.74315886E+00 1.28500657E+04 HNO2 NITROUS ACID 1 1 1 140. STATWT=1 3.0783 2.7899 .41663 .43796 .36698 .37856 3588, 1699,1265,791,593,540 3424,1640,1261,853,608,638 GURVICH 1989 . -72.8 KJ CP @ 6000 K 0.32 % HNO2 RUS 89 G B 47.01348 0.57919018E+01 0.36515212E-02 -0.12928936E-05 0.20688716E-09 -0.12315254E-13 -0.11565589E+05 -0.40558233E+01 0.32141709E+01 0.81276869E-02 0.16602559E-05 -0.95285182E-08 0.48715058E-11 -0.10753237E+05 0.98219504E+01 -0.94355439E+04 HNO3 NITRIC ACID 2 1 .4339999 .403609 .2088327 .1329 2 3550,1710,1326,1303.5,879,647, 580,763 DOROFEEVA JPCRD 32,(2003),879 -124.57 KJ 134.3+/-0.5 KJ HF298=-134.112+/-0.18 REF=ATCT A CP @ 1300 K 0.49 % HNO3 T 8/03 G B 63.01288 8.03098942E+00 4.46958589E-03 -1.72459491E-06 2.91556153E-10 -1.80102702E-14 -1.93138183E+04 -1.62616537E+01 1.69329154E+00 1.90167702E-02 -8.25176697E-06 -6.06113827E-09 4.65236978E-12 -1.74198909E+04 1.71839838E+01 -1.61524852E+04 OH HYDROXYL RADICAL 0 STATWT=2 139.7 STATWT=2 32403 STATWT=2 17 3738 3184.3 97.845 18.550 POLY- NOMIALS WERE CALCULATED DIRECTLY FROM GURVICH'S TABLES WICH ARE DIRECT SUMMATION, RUSCIC ET AL JPC 106,(2002),2727. RUSCIC ET AL JPCRD 2005 37.1+/-0.3 KJ 37.3+/-0.3 KJ HF298=37.344+/-0.04 KJ REF=ATCT A CP @ 1200 K 0.28% OH HYDROXYL RADI IU 3/03 G A 17.00734 2.83853033E+00 1.10741289E-03 -2.94000209E-07 4.20698729E-11 -2.42289890E-15 3.69780808E+03 5.84494652E+00 3.99198424E+00 -2.40106655E-03 4.61664033E-06 -3.87916306E-09 1.36319502E-12 3.36889836E+03 -1.03998477E-01 4.48615380E+03 OH+ HYDROXIL POSITIVE ION FROM ORIGINAL DATA TSIV 78 1290.204 KJ OH+ RUS 78 G A 17.00679 2.68358997E+00 1.57006432E-03 -5.39972805E-07 9.37643859E-11 -5.70068055E-15 1.54395744E+05 6.44375888E+00 3.50502572E+00 2.41313749E-04 -1.42200949E-06 2.64780232E-09 -1.17038711E-12 1.54127124E+05 1.97907627E+00 1.55174989E+05 OH- HYDROXIL ION FROM ORIGINAL DATA TSIV 78 -150.805 KJ OH- L 3/93 G A 17.00789 2.83405701E+00 1.07058023E-03 -2.62459398E-07 3.08376435E-11 -1.31383862E-15 -1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04 -1.89930992E-06 2.37365946E-09 -8.55103755E-13 -1.82613086E+04 1.06053670E+00 -1.72227709E+04 HO2 RADICAL GROUND STATE 2 7029.684 STATWT=2 20.356 20.486 1.118 1.021 1.056 0.968 3436.2, 1391.75,1097.63 3268.5,1285,929.068 JACOX JPCRD 17, (1988) P.269 HILLS & HOWARD J. CHEM. PHYS 81 (1984), 4458 12.55 KJ HF298=12.296 +/-0.25 REF=ATCT A HO2 L 5/89 G B 33.00674 0.41722659E+01 0.18812098E-02 -0.34629297E-06 0.19468516E-10 0.17609153E-15 0.61818851E+02 0.29577974E+01 0.43017880E+01 -0.47490201E-02 0.21157953E-04 -0.24275961E-07 0.92920670E-11 0.29480876E+03 0.37167010E+01 0.15096500E+04 HPO PHOSPHORUS OXYHYDRIDE 1 1 1 19032.8 STATWT=1 5.437 2330,1188,985 GURVICH 1989 CP @ 6000 K 0.38% HPO RUS 89 G B 47.98110 0.42999621E+01 0.26002099E-02 -0.99411489E-06 0.16916642E-09 -0.10420412E-13 -0.84075730E+04 0.27172028E+01 0.40742366E+01 -0.31019711E-02 0.18964972E-04 -0.22506453E-07 0.86340185E-11 -0.80437690E+04 0.53965266E+01 -0.68397546E+04 SH 0(2), 376.96(2) 31038(2) 59641(2) 63900(4),71195(4) 79343(4),80848(4) 9.461 8.5214 8.785 9.4611 2711.6 1979.8 2557 2711.6 59.0 97.65 56.8 59.0 0.27 0.464 0.259 0.27 CSAZAR LENINGER & BURCAT J.CHEM PHYS 2003 . 141.24 +/-0.52 KJ 141.87+/-0.52 KJ CP @ 400 K 0.47% SH IU 2/03 G A 33.07294 3.03153027E+00 1.25805252E-03 -4.05524133E-07 6.19648110E-11 -3.50862111E-15 1.62059674E+04 6.15022140E+00 3.68466877E+00 3.24608824E-03 -1.28635079E-05 1.69512196E-08 -7.07595387E-12 1.59036477E+04 2.01781634E+00 1.70629418E+04 S-OH RADICAL 1 2 0.1222028 5.0098556 5.132059 3638,1184,826 C. MELIUS BAC/MP4 DATABASE, PRIVATE COMMUNICATION -4.994+/-10. KCAL CP @ 400 K 0.35% SOH T 4/93 G B 49.07334 0.43544347E+01 0.20549939E-02 -0.67083934E-06 0.10119158E-09 -0.57672355E-14 -0.39895568E+04 0.32303081E+01 0.36922437E+01 0.44545692E-03 0.10785948E-04 -0.15975515E-07 0.68858806E-11 -0.37006791E+04 0.73216957E+01 -0.25130640E+04 HS=O RADICAL 1 2 0.272571 4.331163 4.603734 751,1060.5,2543 C. MELIUS BAC/MP4 DATABASE PRIVATE COMMUNICATION -1.143 KCAL CP @ 6000 K 0.32% HSO T 4/93 G B 49.07334 0.45416010E+01 0.22648458E-02 -0.83152058E-06 0.13614796E-09 -0.82290966E-14 -0.21608556E+04 0.23357633E+01 0.34130925E+01 0.32105128E-02 0.38960721E-05 -0.81958128E-08 0.37789804E-11 -0.17554966E+04 0.86522782E+01 -0.57517665E+03 HSO2 HOSO RADICAL 1 2 2.397408 8.7861523 11.010938 0.11955 2 409.2 CM-1 403.6,788,1011,1111,3608 C. MELIUS BAC/MP4 DATABASE, PRIVATE COMMUNICATION -61.158 KCAL CP @ 6000 K 0.19% HO2S T 11/96 G B 65.07274 6.45143466E+00 2.48602888E-03 -8.43212436E-07 1.30962437E-10 -7.63196759E-15 -3.29875786E+04 -4.61876333E+00 3.69601366E+00 9.53437650E-03 -3.92988151E-06 -4.41313434E-09 3.33020726E-12 -3.22589853E+04 9.59023664E+00 -3.07751148E+04 HSO3 HOSO2 RADICAL 1 2 9.4168978 9.7757253 16.401348 0.125875 2 954.8 CM-1 323.6,433,444,675,818,1110,1196,3562 C. MELIUS BAC/MP4 DATABASE, PRIVATE COMMUNICATION MARGITAN J.J. JPC 88 (1984), 3314 . -92.1 KCAL CP @ 6000 K 0.18% HSO3 T 3/93 G B 81.07214 0.91911575E+01 0.27980912E-02 -0.97493219E-06 0.15441946E-09 -0.91299297E-14 -0.49457258E+05 -0.18510636E+02 0.90501684E+00 0.38941616E-01 -0.63379448E-04 0.49872276E-07 -0.15179855E-10 -0.47836694E+05 0.21006792E+02 -0.46304593E+05 HS2 HYDROTHIOSULFENO RADICAL 1 2 9.9261912 0.2643802 0.2571927 2463,903,595 X11=-57.568 X12=-13.891 X13=1.212 X22=-4.359 X23=-4.537 X33=-2.668 JML MARTIN CALC CCSD(T)/CC-PV(Q+D)Z DEC 2001.() 25.331 KCAL 24.71 KCAL HF298=25+/-2.5 KCAL EXPER. REF=DECKER ET, AL INT. J. MASS. SPEC,185-187, (1999),727-747. CP @ 6000 K 0.29% Hydrothiosulfeno T 3/03 G A 65.13994 4.75155728E+00 2.15521745E-03 -7.39343908E-07 1.22229939E-10 -7.35968292E-15 1.08214337E+04 2.68990027E+00 2.96279116E+00 8.56185025E-03 -9.91987786E-06 6.19874244E-09 -1.52120491E-12 1.12507023E+04 1.15828502E+01 1.24384961E+04 HS2 HYDROTHIOSULFENO RADICAL RRHO 1 2 9.9261912 0.2643802 0.2571927 2463,903,595. DECKER ET, AL INT. J. MASS. SPEC,185-187,(1999),727-747. 25+/-2.5 KCAL CP @ 6000 K 0.29% HS2 RRHO T 4/02 G B 65.13994 5.00284875E+00 1.53333839E-03 -3.71725630E-07 4.12310396E-11 -1.83712860E-15 5.09462277E+04 1.36789719E+00 2.96323558E+00 8.55501824E-03 -1.00388287E-05 6.25269399E-09 -1.52826367E-12 5.14497883E+04 1.15800366E+01 1.25804170E+04 H2 TSIV 0.0 H2 REF ELEMENT RUS 78 G A 2.01588 0.29328305E+01 0.82659802E-03 -0.14640057E-06 0.15409851E-10 -0.68879615E-15 -0.81305582E+03 -0.10243164E+01 0.23443029E+01 0.79804248E-02 -0.19477917E-04 0.20156967E-07 -0.73760289E-11 -0.91792413E+03 0.68300218E+00 0.00000000E+00 H2F2 1 20. 4038,4081,171,588,519,226 GURVICH 89 -566.5 KJ CP @ 1300 K 0.18% H2F2 RUS 89 G B 40.01269 0.65095969E+01 0.19848359E-02 -0.46422746E-06 0.49022863E-10 -0.18846028E-14 -0.70500916E+05 -0.61547561E+01 0.33553129E+01 0.22103635E-01 -0.43986009E-04 0.40099889E-07 -0.13495484E-10 -0.70212768E+05 0.72994688E+01 -0.68545684E+05 H2O WATER CONDENSED NASA UNPUBLISHED -285.83 KJ HF298=-285.819+/- 0.03 KJ REF=ATCT A H2O(s) L 8/89 S 18.01528 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.29677970E+00 -6.75749247E-02 5.16942109E-04 -1.43853360E-06 1.52564794E-09 -3.62266557E+04 -1.79220428E+01 -3.59742186E+04 H2O(L) L 8/89 L C 18.01528 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.25575005E+01 -6.62445402E-01 2.56198746E-03 -4.36591923E-06 2.78178981E-09 -4.18865499E+04 -2.88280137E+02 -3.43772513E+04 H2O WOOLEY J. RES. NBS 92 (1987), 35. BASED ON HF298(L) FROM COX, WAGMAN & MEDVEDEV CODATA KEY VAL. FOR THERMO, HEMISPHERE 1989 P.21 AND HEAT OF VAP. FROM HAAR, GALLAGHER & KELL NBS/NRC TABLES, HEMISPHERE 1984. -241.826+/-0.04 KJ HF298=-241.815+/-0.03 KJ REF=ATCT A H2O L 5/89 G A 18.01528 0.26770389E+01 0.29731816E-02 -0.77376889E-06 0.94433514E-10 -0.42689991E-14 -0.29885894E+05 0.68825500E+01 0.41986352E+01 -0.20364017E-02 0.65203416E-05 -0.54879269E-08 0.17719680E-11 -0.30293726E+05 -0.84900901E+00 -0.29084817E+05 H2O2 LIQUID HYDROGEN PEROXIDE GURVICH 1989 -44.880 KCAL HF298=-187.676+/-0.06 REF+ATCT A CP @ 2000 K 0.0017% H2O2(L) RUS /89 L B 34.01468 1.07426738E+01 1.64789013E-06 -7.92451706E-10 1.53610575E-13 -1.04359108E-17 -2.57871325E+04 -4.80251356E+01 1.07394015E+01 2.99630938E-05 -7.13210384E-08 7.09751854E-11 -2.53463009E-14 -2.57871465E+04 -4.80128553E+01 -2.25843640E+04 H2O2 HYDROGEN PEROXIDE 2 2.976026 E-117 0.071093 3599, 1388,875,3611,1266 X11=90.9 X12=11 X13=11 X15=167.6 X16=3 X22=10 X23=7 X25=11.5 X26=4 X33=10 X35=11.1 X36=2 X55=90.2 X56=3 X66=3 DOROFEEVA ET AL JPCRD 32 (2003),879 -129.9 HF298=-135.77+/-0.07 REF=ATCT A CP @ 6000 K 0.29% H2O2 DOROFEEVA e T 8/03 G A 34.01468 4.57977305E+00 4.05326003E-03 -1.29844730E-06 1.98211400E-10 -1.13968792E-14 -1.80071775E+04 6.64970694E-01 4.31515149E+00 -8.47390622E-04 1.76404323E-05 -2.26762944E-08 9.08950158E-12 -1.77067437E+04 3.27373319E+00 -1.63425145E+04 H2S CALCULATED FROM ORIGINAL VALUES GURVICH 1989 -20.60 KJ CP @ 6000 K 0.38% H2S RUS 89 G B 34.08188 0.29770813E+01 0.36005325E-02 -0.12328487E-05 0.19692654E-09 -0.11677327E-13 -0.35155970E+04 0.67868340E+01 0.41194112E+01 -0.18771599E-02 0.82066045E-05 -0.70594243E-08 0.21405829E-11 -0.36819294E+04 0.15345832E+01 -0.24775964E+04 H2SO4 LIQUID SULFURIC ACID JANAF 1977 -813.989+/-0.67 KJ H2SO4(L) J 9/77 L C 98.07948 9.94215250E+00 2.17863690E-02 3.49744580E-06 -3.35488570E-09 1.16995860E-12 -1.01859790E+05 -4.43986950E+01 9.94215250E+00 2.17863690E-02 3.49744580E-06 -3.35488570E-09 1.16995860E-12 -1.01859790E+05 -4.43986950E+01 -9.79023828E+04 H2SO4 SULFURIC ACID 2 1 4669.95E-117 0.8097 3563,1216,1136, 831,548,420,355,3567,1452,1157,882,558,475, DOROFEEVA ET AL JPCRD 32 (2003),879 . CALCULATED FROM ORIGINAL TABLES. -720.8+/-2 KJ -732.7 KJ CP @ 6000 K 0.25% H2SO4 T 8/03 G B 98.07948 1.13355392E+01 5.60829109E-03 -1.94574192E-06 3.07136054E-10 -1.81109544E-14 -9.21087435E+04 -2.96094003E+01 4.53388173E+00 3.10347679E-02 -4.10421795E-05 2.95752341E-08 -8.81459071E-12 -9.05459072E+04 3.93961412E+00 -8.81230524E+04 H2S2 HS-SH DISULFANE 2 1 0.5381381 10.4557619 10.9939 2557,2556,883,882,516,416 MOPAC AM1-UHF JACOX+SHIMANOUCHI NIST WEBBOOK 2000 KERR CRC HANDBOOK OF CHEM AND PHYS 2002. 15.5 KCAL CP @ 6000 0.37% Disulfane H-S-S- T 3/03 G B 66.14788 5.69402902E+00 3.90495326E-03 -1.41886468E-06 2.30688658E-10 -1.38745854E-14 -1.65807167E+02 -3.74138641E+00 2.09117166E+00 1.94220358E-02 -2.89395611E-05 2.30251562E-08 -7.20187083E-12 5.91056782E+02 1.35883795E+01 1.86421088E+03 H3F3 3 2000. 3200(3),275(3),1000(3),550.(3) CP @ 6000 K 0.27% H3F3 RUS 89 G C 60.01903 0.87390503E+01 0.59975373E-02 -0.20456662E-05 0.31840506E-09 -0.18565610E-13 -0.10935328E+06 -0.18233375E+02 0.15442408E+01 0.38576820E-01 -0.59195549E-04 0.45635939E-07 -0.13570689E-10 -0.10801711E+06 0.15744454E+02 -0.10628128E+06 H3O+ HYDRONIUM ION 3 1 .0287 3490,960,3610(2),1590(2) GURVICH 1989 598. KJ CP @ 6000 K 0.29% H3O+ RUS 89 G B 19.02267 0.24964777E+01 0.57284481E-02 -0.18395322E-05 0.27357729E-09 -0.15409386E-13 0.70972911E+05 0.74585048E+01 0.37929561E+01 -0.91087830E-03 0.11636414E-04 -0.12136548E-07 0.42616180E-11 0.70751240E+05 0.14715543E+01 0.71922458E+05 H4F4 4 17000. 3200(4),275(4),1000(4),550(4),40,20 GURVICH 89 CP @ 6000 K 0.26% H4F4 RUS 89 G C 80.02537 0.12317199E+02 0.79983433E-02 -0.27282048E-05 0.42465241E-09 -0.24761183E-13 -0.14704897E+06 -0.31058240E+02 0.26932762E+01 0.51626337E-01 -0.79360527E-04 0.61278889E-07 -0.18250746E-10 -0.14526330E+06 0.14381384E+02 -0.14275433E+06 H5F5 5 100000. 3200(5),275(5),1000(5),550(5),40(2),20(2) GURVICH 89 KJ CP @ 6000 K 0.26% H5F5 RUS 89 G C 100.03172 0.15895341E+02 0.99991630E-02 -0.34107496E-05 0.53090070E-09 -0.30956799E-13 -0.18474466E+06 -0.44099390E+02 0.38423046E+01 0.64675877E-01 -0.99525494E-04 0.76921762E-07 -0.22930752E-10 -0.18250949E+06 0.12802019E+02 -0.17922738E+06 H6F6 6 1 495000. 3065,1029,203,537,26,551(2),3322(2), 991(2),327(2),33(2),550,3403,979,356,53,3153(2),1017(2),252(2),545(2),15(2) CP @ 6000 K 0.25% H6F6 RUS 89 G B 120.03806 0.19464060E+02 0.11926891E-01 -0.40493043E-05 0.62823170E-09 -0.36546130E-13 -0.22389232E+06 -0.56827093E+02 0.47664477E+01 0.78603132E-01 -0.12115664E-03 0.93614852E-07 -0.27894457E-10 -0.22117213E+06 0.12546784E+02 -0.21715593E+06 H7F7 7 1800000. 3200(7),275(7),1000(7),550(7),40(4),20(4) GURVICH 89 HF0 CP @ 6000 K 0.25% H7F7 RUS 89 G C 140.04440 0.23051635E+02 0.14000785E-01 -0.47758323E-05 0.74339634E-09 -0.43347992E-13 -0.26049687E+06 -0.70563434E+02 0.61403336E+01 0.90775247E-01 -0.13985636E-03 0.10820867E-06 -0.32291248E-10 -0.25736269E+06 0.92617199E+01 -0.25253430E+06 HE MCBRIDE, HEIMEL, EHLERS & GORDON "THERMODYNAMIC PROPERTIES TO 6000K ..." NASA SP-3001 1963. 0.0 KJ He REF ELEMENT L 10/90 G B 4.00260 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 9.28723974E-01 0.00000000E+00 HE+ C.E. MOORE U.S. NAT. BUR. STAND. NSRDS-NBS 34 1970. 2372.324 KJ 2378.521 KJ HF298=2378.520+/-2.2E-5 KJ REF=ATCT A He+ g 3/97 G B 4.00205 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.85323374E+05 1.62166556E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.85323374E+05 1.62166556E+00 2.86068749E+05 HG REFERENCE ELEMENT JANAF 1961 FOR THE LIQUID PHASE ABOVE 630 K HF(T) IS NO LONGER 0. Hg(cr) J 12/61 S B 200.59000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.43103385E+00 4.24646658E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.17886806E+03 -7.11248114E+00 0.00000000E+00 Hg(L) J 12/61 L B 200.59000 3.03653487E+00 3.16006666E-04 6.43901172E-08 -2.92306991E-11 4.86860918E-15 -8.88170502E+02 -8.17243018E+00 3.79685248E+00 -2.09026109E-03 2.22267107E-06 -1.08605655E-10 -4.28087248E-13 -1.05834631E+03 -1.19626936E+01 0.00000000E+00 HG (G) JANAF 1984 FOR THE GAS PHASE ABOVE 630 K THE HF(T) -64.53 KJ 61.38+/-0.04 KJ Hg J 9/84 G B 200.59000 2.50953611E+00 -1.98827279E-05 1.38910849E-08 -3.93542920E-12 3.90959219E-16 6.63358064E+03 6.74847966E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.63690008E+03 6.80020154E+00 7.38227508E+03 HGBR2 NASA OLD POLYNOMIAL DATABASE QUOTING JANAF 1962 TABLES WHICH WERE NOT INCLUDED IN FOLLOWING EDITIONS. -40.5 KCAL HgBr2(s) J 3/62 S E 360.39800 8.28297140E+00 1.63023640E-03 3.42298790E-06 7.09619920E-10 -4.33538620E-12 -2.29524380E+04 -2.73452760E+01 8.28297140E+00 1.63023640E-03 3.42298790E-06 7.09619920E-10 -4.33538620E-12 -2.29524380E+04 -2.73452760E+01 -2.03808119E+04 HgBr2(L) J 3/62 C E 360.39800 1.22787990E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.25008980E+04 -4.68512120E+01 1.22787990E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.25008980E+04 -4.68512120E+01 0.00000000E+00 HGBR2 (GAS) NASA OLD POLYNOMIAL DATABASE QUOTING JANAF 1962 TABLES NOT INCLUDED IN FOLLOWING EDITIONS. -20.424 KCAL HgBr2 J 3/62 G E 360.39800 7.42269900E+00 7.86876630E-05 -2.99103070E-08 4.84982280E-12 -2.79309330E-16 -1.25220200E+04 -3.86733971E+00 6.71889210E+00 2.57827430E-03 -2.91802370E-06 9.58184420E-10 1.38723070E-13 -1.23714340E+04 -4.13670823E-01 -1.02774216E+04 HGCL CALOMEL (GAS) HF298 AND DATA TAKEN FROM WEBBOOK 2003 QUOTING JANAF 1961 LOOSE LEAF. DATA DO NOT MATCH. 78.45 KJ CP @ 298 K 0.1 % AND @ 1300 K 0.02% HgCl gas Calomel T 12/03 G F 236.04270 4.45021150E+00 1.51707424E-04 -2.26822222E-08 4.20577307E-12 -2.88049761E-16 8.08558085E+03 5.83071658E+00 3.74145448E+00 3.69165193E-03 -6.83637866E-06 5.88297146E-09 -1.89767893E-12 8.20538451E+03 9.10829950E+00 9.43531248E+03 HGCL2 (GAS) HF298 AND DATA TAKEN FROM WEBBOOK 2003 QUOTING JANAF 1961. NO GAS PHASE DATA AVAILABLE BELOW 1500 K. -146.29 KJ HgCl2 T 12/03 G F 271.49540 7.39652541E+00 8.32747985E-05 -2.47105146E-08 3.02995739E-12 -1.23771168E-16 -1.98011886E+04 1.55281444E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.75945426E+04 HGO SOLID JANAF 1962 -86.208 KJ -90.789+/-0.1 KJ HgO(s) J 6/62 C B 216.58940 3.41708660E+00 7.11605700E-03 -1.48969960E-06 -4.49135480E-09 2.59379240E-12 -1.22332700E+04 -1.30371850E+01 3.41708660E+00 7.11605700E-03 -1.48969960E-06 -4.49135480E-09 2.59379240E-12 -1.22332700E+04 -1.30371850E+01 -1.09189916E+04 I JANAF 106.76+/-0.04 KJ HF298=106.756+/-0.04 KJ REF=ATCT A I J 6/82 G A 126.90447 2.61667712E+00 -2.66010320E-04 1.86060150E-07 -3.81927472E-11 2.52036053E-15 1.20582790E+04 6.87896653E+00 2.50041683E+00 -4.48046831E-06 1.69962536E-08 -2.67708030E-11 1.48927452E-14 1.20947990E+04 7.49816581E+00 1.28402035E+04 INO2 NITRO-IODINE 2 9.848 E-114 1500,1250,500,400,320(2) ESTIMATED BY VAN DEN BERG & TROE J. CHEM. PHYS. 64, (1976),736 14.4+/-1 KCAL CP @ 400 K 0.34% INO2 NITRO-IODIN T 05/99 G C 172.91001 7.95621858E+00 2.06254528E-03 -8.00706693E-07 1.35937003E-10 -8.42239842E-15 4.51430115E+03 -1.11369097E+01 3.03369023E+00 2.20635097E-02 -3.60079637E-05 3.05880596E-08 -1.03317241E-11 5.62372932E+03 1.28994935E+01 7.24631999E+03 IO T=0 2 2091 STATWT=2 21577.81 STATWT=2 24698 STATWT=2 0.340206 0.340206 0.27635 0.27635 681.6004 681.6004 514.57 514.57 4.3699 4.3699 5.52 5.52 0.0026296 0.0026296 0.00273 0.00273 C.W.CHASE JPCRD 25 (1966),1297 . 126 +/- 18 KJ CP @ 1300 K 0.66% IO T 02/97 G A 142.90387 4.43373036E+00 8.12520620E-04 -3.07327741E-07 6.49186840E-11 -1.64640359E-15 1.36225573E+04 2.96744910E+00 2.90243248E+00 5.16413407E-03 -6.69836698E-06 5.78794148E-09 -2.15394553E-12 1.41080990E+04 1.10195868E+01 1.51542304E+04 IO2 I-O-O 1 2 1.1391 33.4021 34.5412 1500,150, 275 C.W.CHASE JPCRD 25 (1966),1297 116.5+/- 40 KJ CP @ 1300 K 0.22% IO2 O-O-I T 02/97 G C 158.90327 5.98554951E+00 1.00992962E-03 -3.88836232E-07 6.56594736E-11 -4.05315145E-15 1.20886501E+04 1.04056474E+00 5.01488370E+00 4.03669659E-03 -5.27430680E-06 4.73349091E-09 -1.84251518E-12 1.23751572E+04 6.06532665E+00 1.40116495E+04 IO2 O-I-O 2 2 3.4373 12.1991 16.3491 765,192, 800 C.W.CHASE JPCRD 25 (1966),1297 . 159.3+/- 25 KJ CP @ 2300 K 0.13% IO2 O-I-O T 02/97 G C 158.90327 6.34102047E+00 6.83348986E-04 -2.69576480E-07 4.62346615E-11 -2.88443810E-15 1.70776899E+04 -2.88252557E+00 3.42630811E+00 1.04246908E-02 -1.18836503E-05 5.37825233E-09 -5.47457748E-13 1.77689996E+04 1.16760933E+01 1.91592770E+04 IO3 3 2 16.7280 14.7650 780,357,809.(2),326.(2) C.W.CHASE JPCRD 25 (1966),1297 241.9+/- 50 KJ CP @ 1200 K 0.20% IO3 T 02/97 G C 174.90267 8.79038934E+00 1.25737248E-03 -4.96749925E-07 8.52803184E-11 -5.32401360E-15 2.61270594E+04 -1.59036984E+01 1.87546093E+00 2.97337732E-02 -4.73077645E-05 3.59378000E-08 -1.06083014E-11 2.75649245E+04 1.74919459E+01 2.90937169E+04 I2 IS NOT A REFERENCE ELEMENT. JANAF ATCT A 62.421 KJ 62.415+/-0.08 KJ I2 J 9/61 G B 253.8089 0.44710820E+01 0.10020430E-03 -0.14380573E-07 0.27741939E-11 -0.19669640E-15 0.61639529E+04 0.58150347E+01 0.41670013E+01 0.14456721E-02 -0.22818415E-05 0.17076469E-08 -0.47899533E-12 0.62206616E+04 0.72552216E+01 0.75073722E+04 I2O I-I-O 1 3 5.1010 112.5438 117.6448 750,100, 170 C.W.CHASE JPCRD 25 (1966)1297 . 106.7+/- 40 KJ CP @ 1200 K 0.07% I2O I-I-O T 02/97 G C 269.80834 6.67743067E+00 3.35545667E-04 -1.32620068E-07 2.27738344E-11 -1.42202132E-15 1.07480142E+04 1.43598484E+00 4.83414789E+00 7.77521188E-03 -1.20331147E-05 8.84990542E-09 -2.52444240E-12 1.11361166E+04 1.03678902E+01 1.28329872E+04 I2O I-O-I 2 1 2.8860 119.9153 122.8013 475,100, 525 C.W.CHASE JPCRD 25 (1966)1297 119.5+/- 25 KJ CP @ 700 K 0.17% I2O I-O-I T 02/97 G C 269.80834 6.69553230E+00 3.20537584E-04 -1.27603300E-07 2.20163162E-11 -1.37922928E-15 1.22845166E+04 -1.37479980E+00 3.43863289E+00 1.69797854E-02 -3.36137723E-05 3.04801550E-08 -1.03756973E-11 1.28341774E+04 1.36477676E+01 1.43724645E+04 K(S,L) REFERENCE ELEMENT CODATA 1989, NASA-GLEN. K(cr) REF ELEMENT CODA 89 C B 39.09830 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.08951123E+00 6.16320193E-02 -2.40731903E-04 3.27255823E-07 0.00000000E+00 -6.36098059E+02 9.11736910E+00 0.00000000E+00 K(L) REF ELEMENT CODA 89 L B 39.09830 4.64954931E+00 -2.79174106E-03 1.80836337E-06 3.41244868E-11 -4.48782184E-15 -1.01467797E+03 -1.71767347E+01 4.22910563E+00 -7.06885543E-04 -2.12965848E-06 3.36227270E-09 -1.05902602E-12 -9.45117514E+02 -1.52340054E+01 0.00000000E+00 K GAS JANAF 1983 89.0+/-0.4 KJ K L 4/93 G B 39.09830 2.26026721E+00 5.62341179E-04 -4.48551838E-07 1.36243498E-10 -1.02926268E-14 1.00348812E+04 6.31568201E+00 2.50000712E+00 -7.25113166E-08 2.59068481E-10 -3.79460911E-13 1.93210641E-16 9.95880307E+03 5.04054517E+00 1.07041786E+04 K+ (ION) JANAF 1983 514.0 KJ K+ J 12/83 G B 39.09775 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.10751051E+04 4.34740449E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.10751051E+04 4.34740449E+00 6.18204801E+04 KNO3 (S,L) POTASIUM NITRATE MCBRIDE, ZEHE, GORDON NASA/TP-2002-211556 GURVICH 1982+1991 -494.0+/-0.5 KJ CP @ 300 K 0.03% KNO3(a) Rhombic G 09/02 C B 101.10320 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.27228768E+02 -3.37546448E+00 1.90895706E-02 -4.65580008E-05 4.14595689E-08 -7.10865075E+04 -7.91333595E+02 -5.94142048E+04 KNO3(b) Hexagonal G 09/02 C B 101.10320 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.11832358E+03 -3.39709442E+01 1.04795707E-01 -1.42778041E-04 7.24825679E-08 -4.55407739E+05 -1.68673429E+04 -5.94142048E+04 KNO3(L) G 09/02 L B 101.10320 1.69583829E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.16499439E+04 -7.91884021E+01 1.69583829E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.16499439E+04 -8.01839152E+01 -5.94142048E+04 KNO3(G) POTASIUM NITRATE MCBRIDE, ZEHE, GORDON NASA/TP-2002-211556 GURVICH 1982+1991 -315.833 KJ CP @ 1300 K 0.30% KNO3 T 2/03 G B 101.10324 9.83342547E+00 3.24949762E-03 -1.28263805E-06 2.21146538E-10 -1.38801628E-14 -4.15640186E+04 -2.06635840E+01 4.62661240E+00 1.20422956E-02 5.33588742E-06 -1.98979277E-08 9.90068378E-12 -3.99129238E+04 7.42946290E+00 -3.79857622E+04 K2O(G) NASA (GLEN) DATABASE ORIGINATING FROM GURVICH 1982 . -74.09 KJ CP @ 400 K 0.16% CP @ 1300 K 0.13% K20 T 1/03 G B 94.19600 6.85373450E+00 1.20610755E-04 -3.58446400E-08 4.41811547E-12 -1.85943403E-16 -1.10138636E+04 -4.75445780E+00 4.46818995E+00 1.27465910E-02 -2.62629170E-05 2.45126610E-08 -8.52179219E-12 -1.06216912E+04 6.17284336E+00 -8.91056719E+03 K2O2(G) NASA (GLEN) DATABASE ORIGINATING FROM GURVICH 1982 . -191.566 KJ CP @ 400 K 0.18% CP @ 1300 K 0.15% K2O2 T 1/03 G B 110.19540 9.31212268E+00 7.27176294E-04 -2.92192682E-07 5.09662863E-11 -3.22456333E-15 -2.60045018E+04 -1.67867684E+01 3.88984198E+00 2.72139924E-02 -5.18905525E-05 4.60841100E-08 -1.55025439E-11 -2.50345980E+04 8.51183208E+00 -2.30399627E+04 KR C.E. MOORE U.S. NAT. BUR. STAND. NSRDS-NBS 34/35 1970. 0.0 KJ Kr REF ELEMENT L 10/90 G B 83.80000 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 5.49095651E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 5.49095651E+00 0.00000000E+00 KR+ SUGAR & MUSGROVE JPCRD 20,(1991), 1213 1350.756 KJ 1356.954 KJ HF298=1356.956+/-9.84E-4 KJ REF=ATCT A CP @ 1300 K 0.49% Kr+ g 7/97 G 83.79945 2.36497979E+00 1.27777445E-04 3.61872531E-08 -1.73046684E-11 1.53456326E-15 1.62522530E+05 7.67137103E+00 2.49760846E+00 1.45839121E-05 -1.92982926E-08 -2.15798802E-11 4.18601780E-14 1.62457997E+05 6.88748457E+00 1.63203113E+05 MG MAGNESIUM REFERENCE ELEMENT ALCOK CHASE & ITKIN JPCRD 22 (1993) 1-85 MCBRIDE GORDON & RENO NASA TP-3287 (1993) 0 MG(L) HF298=4.79 KJ REF=JANAF Mg(cr) L 93 S A 24.30500 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.47884944E+00 9.27430526E-03 -1.95050788E-05 1.98215527E-08 -7.04927374E-12 -7.16649299E+02 -6.57222695E+00 0.00000000E+00 Mg(L) L 93 L A 24.30500 4.12531827E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.58934341E+02 -1.93786894E+01 4.12531827E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.58934341E+02 -1.93786894E+01 0.00000000E+00 MG MAGNESIUM JANAF 145.90 KJ 147.10+/-0.8 KJ Mg J 9/83 G A 24.30500 2.31664484E+00 3.65866339E-04 -2.33227803E-07 5.37117570E-11 -2.99513065E-15 1.70119233E+04 4.63449516E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.69465876E+04 3.63433014E+00 1.76919626E+04 MG+ MAGNESIUM ION KAUFMAN & MARTIN JPCRD 20,(1991),83 883.631+/-1.3 KJ 891.047 KJ CP @ 6000 K 0.007% Mg+ g 6/97 G A 24.30445 2.50436286E+00 -9.52643105E-06 7.12820817E-09 -2.20778708E-12 2.43149667E-16 1.06420863E+05 4.30394336E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06422335E+05 4.32744346E+00 1.07167710E+05 MGAL2O4 MAGNESIUM ALUMINIUM OXIDE SOLID JANAF -2299.11 KJ -2106.53 KJ MgAL2O4(s) J 12/79 S 142.26568 1.46976790E+01 9.33047970E-03 -3.55225980E-06 1.15505300E-09 -1.43345310E-13 -2.81664110E+05 -7.66686850E+01 -6.39126250E+00 1.17188600E-01 -2.13251780E-04 1.82774050E-07 -5.88319910E-11 -2.78271410E+05 2.01327010E+01 -2.76518945E+05 MgAL2O4(L) J 12/79 L 142.26568 2.64191880E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.68835360E+05 -1.41985810E+02 2.64191880E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.68835360E+05 -1.41985810E+02 0.00000000E+00 MGBR MAGNESIUM BROMIDE JANAF -27.7 KJ -35.34+/-41.8 KJ MgBr J 6/75 G 104.20900 4.40998540E+00 1.60217360E-04 -4.15012230E-08 5.93703420E-12 -4.82315730E-17 -5.59619090E+03 4.22960309E+00 3.51072850E+00 4.45285100E-03 -8.01240750E-06 6.70669000E-09 -2.12327180E-12 -5.43682570E+03 8.43148999E+00 -4.25072458E+03 MGBR2 SOLID & LIQUID MAGNESIUM DIBROMIDE JANAF -524.26+/-2.1 KJ MgBr2(s) J 6/74 C 184.11300 5.19664220E+00 2.06702530E-02 -3.72539390E-05 3.19375640E-08 -9.95070160E-12 -6.52526160E+04 -2.02889100E+01 5.19664220E+00 2.06702530E-02 -3.72539390E-05 3.19375640E-08 -9.95070160E-12 -6.52526160E+04 -2.02889100E+01 -6.30552290E+04 MgBr2(L) J 6/74 C 184.11300 1.25807370E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.39629820E+04 -5.62554600E+01 1.25807370E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.39629820E+04 -5.62554600E+01 0.00000000E+00 MGBR2 MAGNESIUM DIBROMIDE JANAF -302.92+/-10.5 KJ MgBr2 J 6/74 G 184.11300 7.32151000E+00 2.06437250E-04 -9.24892080E-08 1.82558380E-11 -1.32311700E-15 -3.86713040E+04 -5.67846591E+00 5.71391020E+00 7.73216170E-03 -1.38657930E-05 1.14779000E-08 -3.60578840E-12 -3.83794830E+04 1.86860229E+00 -3.64337335E+04 MGCO3 SOLID MAGNESIUM CARBONATE JANAF -1111.69+/-8. KJ MgCO3(s) J 12/66 C 84.31420 1.34919240E+00 3.69341120E-02 -4.44929520E-05 3.18159060E-08 -9.75453000E-12 -1.35416850E+05 -9.06187320E+00 1.34919240E+00 3.69341120E-02 -4.44929520E-05 3.18159060E-08 -9.75453000E-12 -1.35416850E+05 -9.06187320E+00 -1.33707806E+05 MGCL MAGNESIUM CHLORIDE JANAF -43.51+/-42. KJ MgCL J 3/66 G 59.75770 4.37758330E+00 1.88341780E-04 -5.44885920E-08 9.94810310E-12 -6.69496110E-16 -6.58308260E+03 2.98938866E+00 3.38005340E+00 4.28133890E-03 -6.44573330E-06 4.44722910E-09 -1.14217270E-12 -6.38265600E+03 7.78898816E+00 -5.23329928E+03 MAGNESIUM CHLORIDE CATION JANAF 652.7+/-84. KJ MgCL+ J 6/68 G 59.75715 6.35123440E+00 -3.79671900E-03 2.47129450E-06 -5.08236530E-10 3.36726250E-14 7.64808790E+04 -8.29036227E+00 3.60122300E+00 3.47918590E-03 -5.13531430E-06 3.44463370E-09 -8.38482060E-13 7.73146880E+04 6.13385933E+00 7.85040728E+04 MAGNESIUM CHLORIDE FLUORIDE JANAF -569.02+/-21. KJ MgCLF J 3/66 G 78.75610 6.57082252E+00 4.48876208E-04 -1.77994819E-07 3.06318205E-11 -1.91554544E-15 -7.05235977E+04 -5.83555414E+00 3.15704293E+00 1.64534790E-02 -3.01126869E-05 2.57974606E-08 -8.42487547E-12 -6.98910040E+04 1.02255402E+01 -6.84374665E+04 MGCL2 SOLID & LIQUID JANAF -641.62+/-0.46 KJ -601.58 KJ MgCL2(s) J 12/65 C 95.21040 5.44912960E+00 1.67452240E-02 -2.59569070E-05 1.91115730E-08 -5.10590140E-12 -7.93438940E+04 -2.42610840E+01 5.44912960E+00 1.67452240E-02 -2.59569070E-05 1.91115730E-08 -5.10590140E-12 -7.93438940E+04 -2.42610840E+01 -7.71689336E+04 MgCL2(L) J 12/65 C 95.21040 1.10710480E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.62946180E+04 -4.89725880E+01 1.10710480E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.62946180E+04 -4.89725880E+01 0.00000000E+00 MGCL2 MAGNESIUM DICHLORIDE JANAF -392.46+/-2.1 KJ MgCL2 J 12/69 G 95.21040 7.24019130E+00 2.88562390E-04 -1.24011870E-07 2.35271010E-11 -1.64432050E-15 -4.94423260E+04 -8.18090146E+00 5.40955290E+00 7.72062810E-03 -1.16200940E-05 7.94178890E-09 -2.02525020E-12 -4.90705370E+04 6.47158084E-01 -4.72024455E+04 MGF MAGNESIUM MONOFLUORIDE JANAF -236.81+/-8.4 KJ MgF J 6/76 G 43.30340 4.19221190E+00 4.03626440E-04 -1.50976310E-07 2.81692210E-11 -1.82758920E-15 -2.98137100E+04 2.43696211E+00 2.65707520E+00 6.68261350E-03 -1.03311560E-05 7.68717660E-09 -2.22450570E-12 -2.94948900E+04 9.85508041E+00 -2.84827958E+04 MAGNESIUM FLUORIDE CATION JANAF 512.29+/-46. KJ MgF+ J 12/75 G 43.30285 4.36810570E+00 4.11759660E-03 -2.93947970E-06 7.27118430E-10 -5.98448020E-14 5.95360000E+04 -1.34577794E+00 3.43876540E+00 2.22526540E-03 -5.46212020E-06 1.40842760E-08 -8.07269060E-12 6.05156660E+04 5.77835456E+00 6.16156042E+04 MGF2 SOLID AND LIQUID MAGNESIUM FLUORIDE JANAF -1124.2+/-1.3 KJ -1072.36 KJ MgF2(s) J 6/75 S 62.30181 -2.10224270E+00 3.50242280E-02 -3.97498930E-05 2.04618590E-08 -3.95344100E-12 -1.35393080E+05 1.10445550E+01 1.60361100E+00 3.17944860E-02 -5.26857980E-05 4.15877060E-08 -1.26194950E-11 -1.36720340E+05 -9.73231710E+00 -1.35218306E+05 MgF2(L) J 6/75 L 62.30181 1.14167670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.34084100E+05 -5.74250690E+01 1.14167670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.34084100E+05 -5.74250690E+01 0.00000000E+00 MGF2 MAGNESIUM FLUORIDE JANAF -726.76+/-16.7 KJ MgF2 J 6/75 G 62.30181 6.36420730E+00 7.26278270E-04 -3.22800460E-07 6.33636660E-11 -4.57384370E-15 -8.94644290E+04 -5.91513079E+00 3.34790580E+00 1.31152970E-02 -2.05416070E-05 1.53957840E-08 -4.49090410E-12 -8.88388740E+04 8.65190211E+00 -8.74109410E+04 MGF2+ JANAF 592.+/-20.9 KJ MgF2+ J 12/75 G 62.30126 6.89106730E+00 7.17812830E-04 -3.29411720E-07 6.58811280E-11 -4.58732280E-15 6.89931450E+04 -8.71301395E+00 3.52128840E+00 1.52695560E-02 -2.51800890E-05 1.96354990E-08 -5.90549190E-12 6.96583880E+04 7.39020945E+00 7.12004950E+04 MGH MAGNESIUM MONOHYDRIDE JANAF 169.03 KJ MgH J 12/66 G 25.31294 3.46385910E+00 1.24040550E-03 -5.02782100E-07 9.81188340E-11 -6.61830680E-15 1.91763100E+04 2.99775186E+00 3.51023970E+00 -1.23683520E-03 6.42469980E-06 -6.60548460E-09 2.20036250E-12 1.92938930E+04 3.37365416E+00 2.03302445E+04 MGI MAGNESIUM IODIDE JANAF 24.61+/-41.8 KJ MgI J 12/74 G 151.20947 4.41245599E+00 1.78910914E-04 -5.22986679E-08 9.68713486E-12 -4.67113786E-16 1.62581907E+03 5.16451018E+00 3.39596606E+00 6.11494866E-03 -1.31544146E-05 1.27259311E-08 -4.53414297E-12 1.76933628E+03 9.69586508E+00 2.96042364E+03 MGI2 MAGNESIUM DIIODIDE CONDENSED JANAF -366.94+/-6.3 KJ -342.25 KJ MgI2(s) J 12/74 C 278.11394 6.70171590E+00 1.16970220E-02 -1.68363080E-05 1.31438090E-08 -4.00999570E-12 -4.65277610E+04 -2.54320430E+01 6.70171590E+00 1.16970220E-02 -1.68363080E-05 1.31438090E-08 -4.00999570E-12 -4.65277610E+04 -2.54320430E+01 -4.41344148E+04 MgI2(L) J 12/74 C 278.11394 1.20775070E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.55256600E+04 -5.18835260E+01 1.20775070E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.55256600E+04 -5.18835260E+01 0.00000000E+00 MGI2 MAGNESIUM DIIODIDE GAS JANAF -160.25+/-10.5 KJ MgI2 J 12/74 G 278.11394 7.37111620E+00 1.49419540E-04 -6.70677380E-08 1.32575590E-11 -9.62005020E-16 -2.15119230E+04 -3.93845663E+00 6.10814260E+00 6.14621180E-03 -1.11665270E-05 9.32665250E-09 -2.94871660E-12 -2.12863230E+04 1.97126687E+00 -1.92736169E+04 MAGNESIUM NITRIDE JANAF 289.04 KJ 288.70+/-25.1 KJ MgN J 3/64 G 38.31174 4.22144170E+00 3.64892400E-04 -1.29957300E-07 2.44189400E-11 -1.69177590E-15 3.33829310E+04 2.73205196E+00 2.88945490E+00 5.17571750E-03 -6.58490160E-06 3.72189330E-09 -7.23059640E-13 3.36810580E+04 9.29758946E+00 3.47214301E+04 MGO SOLID & LIQUID MAGNESIUM OXIDE JANAF (S)=-597.06 KJ -601.24+/-0.63 KJ MgO(s) J 12/74 C 40.30440 5.04486810E+00 1.68982010E-03 -7.56176950E-07 2.02868930E-10 -2.05912710E-14 -7.40292850E+04 -2.63288920E+01 -4.54039530E-01 2.78732690E-02 -4.90622470E-05 4.04741510E-08 -1.26703440E-11 -7.30579480E+04 -6.35520200E-01 -7.23138995E+04 MgO(L) J 12/74 C 40.30440 8.05167150E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.98794510E+04 -4.43438250E+01 8.05167150E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.98794510E+04 -4.43438250E+01 0.00000000E+00 MGO MAGNESIUM OXIDE JANAF 58.16+/-25.1 KJ MgO J 12/74 G 40.30440 7.94944280E+00 -1.26407550E-03 -2.40097300E-07 1.62732770E-10 -1.76119090E-14 3.49443840E+03 -2.18011730E+01 5.33534970E+00 -1.33391340E-02 3.56675260E-05 -2.60574710E-08 4.98411960E-12 5.73155730E+03 -2.13277681E+00 6.99538853E+03 MGOH MAGNESIUM HYDROXIDE JANAF -164.76+/-37.7 KJ MgOH J 12/75 G 41.31234 5.26714240E+00 1.67827200E-03 -5.43091730E-07 8.25633490E-11 -4.71335130E-15 -2.15093360E+04 -3.39516556E+00 1.76243570E+00 1.91670050E-02 -3.32193180E-05 2.71589780E-08 -8.38892750E-12 -2.09491820E+04 1.27344525E+01 -1.98155784E+04 MGOH+ MAGNESIUM HYDROXIDE CATION JANAF 584.42+/-62.8 KJ MgOH+ J 12/75 G 41.31179 5.28244790E+00 1.66404370E-03 -5.40166510E-07 8.34678240E-11 -5.00361680E-15 6.85958160E+04 -4.15038863E+00 1.78314210E+00 1.92285270E-02 -3.35031430E-05 2.74913640E-08 -8.51510070E-12 6.91505840E+04 1.19305236E+01 7.02911854E+04 MGO2H2(S) MAGNESIUM HYDROXIDE HO-MG-OH JANAF -924.66+/-2.1 KJ MgO2H2(s) J 12/75 C 58.31968 -4.16642480E+00 7.68449870E-02 -1.37207670E-04 1.14268590E-07 -3.59258370E-11 -1.12384340E+05 1.35926370E+01 -4.16642480E+00 7.68449870E-02 -1.37207670E-04 1.14268590E-07 -3.59258370E-11 -1.12384340E+05 1.35926370E+01 -1.11214407E+05 MGO2H2 MAGNESIUM HYDROXIDE HO-MG-OH JANAF -572.37+/-33.5 KJ MgO2H2 J 12/75 G 58.31968 8.51783840E+00 3.37913800E-03 -1.10220330E-06 1.71111790E-10 -1.03022860E-14 -7.16267310E+04 -1.76294649E+01 1.54947500E+00 3.82704800E-02 -6.65093280E-05 5.45362940E-08 -1.68913380E-11 -7.05167540E+04 1.44170361E+01 -6.88415815E+04 MGS MAGNESIUM SULFIDE SOLID JANAF -345.72+/-4.2 KJ MgS(s) J 9/77 C 56.37100 5.35012290E+00 1.34336550E-03 -6.29050000E-07 1.98198580E-10 -2.25916480E-14 -4.32385480E+04 -2.48378310E+01 4.09728770E+00 6.92978580E-03 -9.20292860E-06 5.63293350E-09 -1.21703300E-12 -4.30407590E+04 -1.89960010E+01 -4.15818955E+04 MGS MAGNESIUM SULFIDE JANAF -145.23+/-66.9 KJ MgS J 9/77 G 56.37100 1.03585650E+01 -5.53070850E-03 2.09511990E-06 -3.52248380E-10 2.22827360E-14 1.33293460E+04 -3.31905223E+01 7.80892150E+00 -3.24935950E-02 9.25172570E-05 -9.09652030E-08 2.97256310E-11 1.59322900E+04 -1.10479053E+01 1.74679365E+04 MGSO4 MAGNESIUM SULFATE CONDENSED JANAF -1261.79+/-20.9 KJ -1246.59 KJ MgSO4(s) L 7/76 S 120.36860 -6.44769200E+01 2.63753170E-01 -3.24918840E-04 1.82572340E-07 -3.86907670E-11 -1.40661070E+05 3.21883890E+02 2.15340590E+00 4.87565320E-02 -7.36650300E-05 5.94277870E-08 -1.84337080E-11 -1.56809620E+05 -1.30284440E+01 -1.54542596E+05 MgSO4(L) L 7/76 L 120.36860 1.91227200E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.60928760E+05 -1.01804650E+02 1.91227200E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.60928760E+05 -1.01804650E+02 0.00000000E+00 MGSIO3 MAGNESIUM SILICATE CONDENSED JANAF -1548.92+/-4.2 KJ -1494.86+/-20.9 KJ MgSiO3(I) J 12/67 S 100.38870 1.33777790E+00 4.44532220E-02 -6.59737530E-05 4.74142570E-08 -1.23310980E-11 -1.88172260E+05 -1.01789360E+01 1.33777790E+00 4.44532220E-02 -6.59737530E-05 4.74142570E-08 -1.23310980E-11 -1.88172260E+05 -1.01789360E+01 -1.86292592E+05 MgSiO3(II) J 12/67 S 100.38870 1.44738860E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.91621720E+05 -7.66594640E+01 1.44738860E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.91621720E+05 -7.66594640E+01 0.00000000E+00 MgSiO3(III) J 12/67 S 100.38870 1.47255010E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.91741990E+05 -7.82992980E+01 1.47255010E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.91741990E+05 -7.82992980E+01 0.00000000E+00 MgSiO3(L) J 12/67 L 100.38870 1.76130310E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.88025790E+05 -9.51257310E+01 1.76130310E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.88025790E+05 -9.51257310E+01 0.00000000E+00 MGTIO3 MAGNESIUM TITANATE CONDENSED JANAF -1572.56+/-6.3 KJ -1497.63+/-6.3 KJ MgTiO3(s) J 6/67 S 120.18320 1.02882240E+01 1.03437300E-02 -7.40121790E-06 2.79288240E-09 -3.95324480E-13 -1.92811680E+05 -5.29580880E+01 -1.57777430E-01 6.20183970E-02 -1.04805960E-04 8.49409250E-08 -2.63672950E-11 -1.91077380E+05 -4.66165350E+00 -1.89138441E+05 MgTiO3(L) J 6/67 L 120.18320 1.96259490E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.90918120E+05 -1.06562040E+02 1.96259490E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.90918120E+05 -1.06562040E+02 0.00000000E+00 MGTI2O5 MAGNESIUM DITITANIUM PENTOXIDE CONDENSED JANAF -2509.36+/-10.5 KJ -2382.31+/-8.4 KJ MgTi2O5(s) J 6/67 S 200.06200 1.67766080E+01 1.22377910E-02 -6.30131600E-06 2.40194880E-09 -3.54129300E-13 -3.07546550E+05 -8.32933900E+01 1.27163110E+00 9.26637940E-02 -1.63695020E-04 1.39033730E-07 -4.45132320E-11 -3.05116130E+05 -1.24221020E+01 -3.01810872E+05 MgTi2O5(L) J 6/67 L 200.06200 3.14015190E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.04100010E+05 -1.68586490E+02 3.14015190E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.04100010E+05 -1.68586490E+02 0.00000000E+00 MAGNESIUM DIMER JANAF 287.63+/-0.8 KJ Mg2 J 9/83 G 48.61000 1.55499308E+00 3.13771932E-03 -3.15497401E-06 1.11815199E-09 -1.08539001E-13 3.41094885E+04 1.94547704E+01 5.66548917E+00 -1.81207983E-02 4.05706233E-05 -4.00720091E-08 1.45040463E-11 3.34280753E+04 5.33095711E-01 3.45979248E+04 MG2F4 MAGNESIUM FLUORIDE JANAF -1718.37+/-37.7 KJ Mg2F4 J 12/75 G 124.60361 1.46720160E+01 1.52993180E-03 -6.83471170E-07 1.34604690E-10 -9.73833980E-15 -2.11437660E+05 -4.42782440E+01 4.22990530E+00 4.92908490E-02 -8.64496720E-05 7.04593710E-08 -2.18871100E-11 -2.09492990E+05 5.00323615E+00 -2.06675889E+05 MG2SIO4 CONDENSED JANAF -2176.94+/-4.2 KJ -2113.88+/-20.9 KJ Mg2SiO4(s) J 12/67 S 140.69310 1.57526790E+01 6.80046500E-03 -1.62039510E-06 7.73681120E-12 6.33375730E-14 -2.67299550E+05 -8.14579920E+01 1.34289820E+00 6.68665880E-02 -9.64456250E-05 6.64239600E-08 -1.71839900E-11 -2.64469010E+05 -1.23991620E+01 -2.61825552E+05 Mg2SiO4(L) J 12/67 L 140.69310 2.46582440E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.66925490E+05 -1.34615100E+02 2.46582440E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.66925490E+05 -1.34615100E+02 0.00000000E+00 MG2TIO4 MAGNESIUM TITANIUM OXIDE CONDENSED JANAF -2164.38+/-6.3 KJ -2046.33 KJ Mg2TiO4(s) J 6/67 S 160.48760 1.47725770E+01 1.08241470E-02 -4.99075600E-06 1.74079440E-09 -2.53981950E-13 -2.65390780E+05 -7.39337100E+01 -5.04411560E-02 8.80864240E-02 -1.56837890E-04 1.34018470E-07 -4.31237870E-11 -2.63078650E+05 -6.25375070E+00 -2.60319690E+05 Mg2TiO4(L) J 6/67 L 160.48760 2.74763290E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.61535590E+05 -1.47458370E+02 2.74763290E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.61535590E+05 -1.47458370E+02 0.00000000E+00 MNO MANGANESE OXIDE DATA FROM BARIN DATABASE 1989 -385.221 KJ MnO (S) B /89 S C 70.93745 1.35627103E+01 -2.23122322E-02 2.45011706E-05 -1.09793320E-08 1.74986515E-12 -5.02522690E+04 -6.60188273E+01 2.56643455E+00 1.55785511E-02 -2.79738618E-05 2.42198962E-08 -7.86883817E-12 -4.75857738E+04 -1.10409128E+01 -4.63311729E+04 MnO (L) B /89 L C 70.93745 -2.63748329E+01 5.81346781E-02 -3.75984688E-05 1.07961809E-08 -1.16134596E-12 -2.88800210E+04 1.56912584E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.63311729E+04 MNO2 MANGANESE DIOXIDE DATA FROM BARIN DATABASE 1989 -520.029 KJ MnO2(S) B /89 S C 86.93685 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.79951256E+00 7.20358836E-02 -1.55128177E-04 1.55651945E-07 -5.93342269E-11 -6.32245896E+04 1.78855218E+01 -6.25447561E+04 MN2O3 DIMANGANESE TRIOXIDE DATA FROM BARIN DATABASE 1989. -959.0 KJ Mn2O3 (S) B /89 S C 157.87430 4.13175143E+00 2.94925699E-02 -2.97408107E-05 1.57530821E-08 -3.14027515E-12 -1.17345192E+05 -1.71563396E+01 3.73625576E+00 4.53603719E-02 -7.84795848E-05 6.79682080E-08 -2.20889333E-11 -1.17901390E+05 -1.85906447E+01 -1.15340772E+05 MN3O4 TRIMANGANESE TETRAOXIDE DATA FROM BARIN 1989. -1434.191 KJ Mn3O4 Solid-A B /89 S C 228.81175 9.24690980E+00 3.03097632E-02 -2.77876351E-05 1.42175100E-08 -2.74343370E-12 -1.70540047E+05 -4.13240828E+01 5.30992963E+00 6.45031044E-02 -1.12103682E-04 9.70819405E-08 -3.15481785E-11 -1.70549547E+05 -2.65839957E+01 -1.66912903E+05 Mn3O4 Solid-B B /89 S C 228.81175 2.18396178E+01 8.24501377E-03 -7.43602439E-06 2.97586871E-09 -4.45964303E-13 -1.74631781E+05 -1.12000838E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.66912903E+05 MN5N2 PENTAMANGANESE DINITRIDE DATA FROM BARIN 1989 -204.2 KJ Mn5N2(S) B /89 S C 302.70373 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.53753139E+01 1.93066443E-02 5.09039170E-08 -6.55123649E-11 3.04082415E-14 -3.00020762E+04 -7.08162751E+01 -2.45594749E+04 MNS MANGANESE MONOSULFIDE (GREEN) DATA FROM BARIN -214.414 KJ MnS Solid B /89 S C 87.00405 5.73936431E+00 9.01938576E-04 3.02740651E-11 1.69143122E-12 -5.47133193E-16 -2.75139333E+04 -2.35653794E+01 5.73590949E+00 9.12003512E-04 -1.77463767E-08 2.06928531E-11 -8.38201915E-15 -2.75127688E+04 -2.35470661E+01 -2.57621916E+04 MnS Liquid B /89 L C 87.00405 7.36336543E+00 1.36969500E-03 -1.02073380E-06 3.37546304E-10 -4.17948179E-14 -2.67980686E+04 -3.37306895E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.57621916E+04 MNS2 MANGANESE DISULFIDE DATA FRON BARIN DATABASE -223.844 KJ MnS2 (S) B /89 S C 119.07005 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.48568512E+00 2.44442175E-02 -5.26856546E-05 5.76754423E-08 -2.41568621E-11 -2.89830667E+04 -1.89489535E+01 -2.69220916E+04 MO MOLIBDEN REFERENCE ELEMENT JANAF 0.0 Mo(cr) REF ELEMENT J 3/78 S B 95.94000 5.38432823E+00 -6.01622180E-03 6.01482526E-06 -2.32962338E-09 3.52007808E-13 -1.62657220E+03 -2.62488891E+01 1.32884141E+00 9.82553689E-03 -2.10929825E-05 2.09509528E-08 -7.60703244E-12 -6.84364789E+02 -6.29286538E+00 0.00000000E+00 Mo(L) J 3/78 L B 95.94000 4.52894999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.02140667E+03 -2.28074752E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MOC MOLIBDENUM MONOCARBIDE GAMMA DATA FROM BARIN 1989 -28.451 KJ MoC Solid-C B /89 S C 107.95100 1.95688580E+00 7.45582204E-03 -4.92462131E-06 1.16731721E-09 5.69099576E-14 -4.30569462E+03 -8.78043176E+00 1.75407212E+00 8.17609975E-03 -5.89254003E-06 1.74969447E-09 -7.50126171E-14 -4.25959002E+03 -7.77690797E+00 -3.42184927E+03 MOO2 MOLIBDENUM DIOXIDE SOLID DATA FROM BARIN 1989 -588.94 KJ MoO2 Solid B /89 S C 127.93880 5.57003335E+00 7.01737124E-03 -4.11649672E-06 1.48282458E-09 -1.41613677E-13 -7.28178014E+04 -2.82261435E+01 6.56226971E-01 3.36489565E-02 -5.76641545E-05 4.88255458E-08 -1.56544560E-11 -7.21036803E+04 -6.04322444E+00 -7.08327971E+04 MOO2 MOLIBDENUM DIOXIDE GAS DATA FROM BARIN DATABASE 1989 -8.314 KJ MoO2 B /89 G C 127.93880 4.14494627E+00 7.05834738E-04 -5.16986528E-07 1.86466769E-10 -2.22683845E-14 -2.29247521E+03 6.46991922E+00 2.90286012E+00 6.65546290E-03 -1.14989921E-05 9.33240931E-09 -2.89374741E-12 -2.07672445E+03 1.22605433E+01 -9.99938661E+02 MO2C DIMOLIBDENUM CARBIDE DATA FROM BARIN DATABASE 1989 -53.137 KJ Mo2C(S) B /89 S C 203.89100 2.63292301E+00 1.91409016E-02 -1.95825211E-05 8.67987123E-09 -1.10539752E-12 -7.76509118E+03 -1.17561621E+01 2.42024100E+00 2.50702462E-02 -3.73749151E-05 2.75982039E-08 -7.94799883E-12 -7.94734639E+03 -1.19156150E+01 -6.39087571E+03 N C.E. MOORE "SELECTED TABLES OF ATOMIC SPECTRA" NSRDS-NBS SEC 5 1975 P. A7 I. CODATA KEY VALUES 1989 P.22. 472.68 KJ HF298=472.459+/-0.04 KJ REF=ATCT A N L 6/88 G A 14.00674 0.24159429E+01 0.17489065E-03 -0.11902369E-06 0.30226244E-10 -0.20360983E-14 0.56133775E+05 0.46496095E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.56104638E+05 0.41939088E+01 0.56850013E+05 ND 0 STATWT=3 8.993 2422 50.6 0.252 JANAF CALCULATED FROM THE JANAF TABLE. HF0 CALCULATED FROM NASA TM-83800, 1985 P2. HF0(ND) NASA GLENN. HF0(ND) (D)=219.807 KJ (H)=216.035 KJ 355.739 KJ CP @ 6000 K 0.26% ND g 4/01 G B 16.02084 2.92141593E+00 1.46824830E-03 -5.06132450E-07 8.16389936E-11 -4.88173770E-15 4.18711786E+04 5.51040842E+00 3.53318513E+00 -1.16333934E-04 -5.33442392E-07 2.54879097E-09 -1.47191074E-12 4.17374216E+04 2.42706696E+00 4.27852991E+04 NDH DEUTERATED AMIDOGEN 1 1 2 11122.6 STATWT=2 19.35545 8.037364 5.67911 3365,2450,1405 BURCAT G3B3 CALC HF0(NDH) (NH2)=189.1 (D)=219.807 KJ (H)=216.035 KJ (NDH)=189.1 185.159 KJ CP @ 6000 K 0.43% NHD A 1/05 G B 17.02878 2.99345271E+00 3.20175498E-03 -1.05832428E-06 1.69569103E-10 -1.03556752E-14 2.12466567E+04 6.78901866E+00 4.24787376E+00 -2.74853399E-03 9.03939336E-06 -7.36770381E-09 2.12506752E-12 2.10587078E+04 1.00378371E+00 2.22693532E+04 ND2 AMIDOGEN D2 2 2 1 11122.6 STATWT=2 0.0194 13.342 6.488 4.290 2440,2502,1490,1150, 1108.75 2520,430,2584 NASA GLENN. + 2(219.807-216.035) + 36.1915 - 47.9571 JACOX NIST + MCBRIDE NASA . (NH2)=189.1 (D)=219.807 KJ (H)=216.035 KJ (ND2)=189.1 181.94+/-4 KJ CP @ 1300 K 0.58% ND2 g 4/01 G B 18.03494 3.39344029E+00 3.09430279E-03 -1.07944873E-06 1.82615632E-10 -1.16377076E-14 2.06724522E+04 4.23145961E+00 4.08174416E+00 -1.72293187E-03 8.47237526E-06 -7.55764433E-09 2.30572906E-12 2.06804160E+04 1.51889257E+00 2.18818150E+04 ND2H 1 1 0.3843 0.5288 0.7394 945,1314,1544, 2509,2634,3527 BURCAT G3B3 CALC -45.684 KJ -52.748 KJ CP @ 6000 K 0.50% ND2H A 12/04 G B 19.04288 2.86769974E+00 6.12085160E-03 -2.14513316E-06 3.40381895E-10 -2.01260754E-14 -7.55372452E+03 6.89502363E+00 4.27750279E+00 -4.94603206E-03 2.36611000E-05 -2.44173647E-08 8.58846789E-12 -7.56444563E+03 1.42064991E+00 -6.34409833E+03 ND3 DEUTERATED AMONIA 3 1 0.25775E-117 2652(2),2495, 1225(2),793 GURVICH 89 NH3 . -47.546 KJ -54.583+/-0.4 KJ CP @ 6000 K 0.57% ND3 g 4/01 G B 20.04905 3.74049272E+00 5.66468659E-03 -1.95157691E-06 2.98615230E-10 -1.71464955E-14 -8.10768376E+03 1.17487971E+00 3.79962127E+00 -1.34158180E-03 1.95137187E-05 -2.28145952E-08 8.57790808E-12 -7.75948499E+03 2.59569454E+00 -6.55489091E+03 NF CALCULATED FROM ORIGINAL DATA GURVICH 1989 .+/-3 KJ . 233 CP @ 6000 K 0.41% NF RUS 89 G B 33.00514 4.06042292E+00 3.50654850E-04 -6.95721815E-08 1.45925454E-11 -1.56372401E-15 2.66711982E+04 2.08774805E+00 3.59927999E+00 -2.18190788E-03 1.14106853E-05 -1.40068494E-08 5.53332638E-12 2.69702525E+04 5.35573603E+00 2.80221438E+04 NF2 RADICAL 2 2 2.35149 .396015 .338116 1074,573, 931 GURVICH 1989 37+/-5 CP @ 400 K 0.33% NF2 L 5/95 G B 52.00355 0.58364792E+01 0.12115300E-02 -0.46827522E-06 0.79997253E-10 -0.49773112E-14 0.21075383E+04 -0.41367038E+01 0.30383609E+01 0.66254958E-02 0.16160965E-05 -0.98870122E-08 0.52618129E-11 0.29422774E+04 0.10741500E+02 0.41398711E+04 NF3 3 1 0.1948 0.35628 1032,647,908(2),493(2) X11=-2.8 X12=-3.5 X13=-9.9 X14=-2.3 X22=-2.5 X23=-6.5 X24=-2.4 X33=-3.5 X34=-1.5 X44=-0.6 GURVICH 89 -131.7+/-1. KJ CP @ 400 K 0.3% NF3 L 5/95 G A 71.00195 0.80969263E+01 0.22248772E-02 -0.73845724E-06 0.13242062E-09 -0.82140433E-14 -0.18767390E+05 -0.16378386E+02 0.13184910E+01 0.23460985E-01 -0.23520025E-04 0.82591366E-08 0.18896563E-12 -0.17084267E+05 0.17841863E+02 -0.15839779E+05 NH TSIV 78 (ERROR FOUND IN H-H0 OF GURVICH 1989). ATCT A 358.78+/-0.37 KJ HF298=357+/-1. KJ REF=ANDERSON J.PHYS. CHEM. 93 (1989), 530 CP @ 6000 K 0.28% NH ATcT /A G A 15.01468 2.78372644E+00 1.32985888E-03 -4.24785573E-07 7.83494442E-11 -5.50451310E-15 4.23461945E+04 5.74084863E+00 3.49295037E+00 3.11795720E-04 -1.48906628E-06 2.48167402E-09 -1.03570916E-12 4.21059722E+04 1.84834973E+00 4.31525130E+04 NH+ GENERETED FROM ORIGINAL VALUES GURVICH 1989 1656.3 KJ CP @ 6000 K 0.22% NH+ L 2/89 G B 15.01413 2.95918980E+00 1.34991719E-03 -4.61487782E-07 8.26977666E-11 -5.55758913E-15 1.99524505E+05 5.59978021E+00 4.61611136E+00 -3.13435677E-03 2.91705130E-06 2.57384848E-10 -7.31431347E-13 1.99085043E+05 -2.92758460E+00 2.00347960E+05 NHF RADICAL 1 1 2 20141.26 STATWT=2 1.221 3200,1000,1432 GURVICH 1989 112.+/-15 KJ CP @ 6000 K 0.29% NHF RUS 89 G B 34.01308 0.38957856E+01 0.26972954E-02 -0.96413416E-06 0.15656481E-09 -0.93275479E-14 0.12097631E+05 0.45781245E+01 0.41481642E+01 -0.33379936E-02 0.17632209E-04 -0.20570502E-07 0.79043064E-11 0.12263155E+05 0.45024858E+01 0.13470427E+05 NHF2 1 109.9 3193,1424,1307,970,888,500 GURVICH 1989 -103 KJ CP @ 6000 K 0.38% NHF2 RUS 89 G B 53.01149 0.56498758E+01 0.39393919E-02 -0.14331458E-05 0.23343765E-09 -0.14065134E-13 -0.14562287E+05 -0.36451783E+01 0.33212629E+01 0.35048001E-02 0.16269284E-04 -0.25711192E-07 0.10991340E-10 -0.13632111E+05 0.99205457E+01 -0.12387982E+05 NH2 AMIDOGEN RADICAL 2 2 2 2 11123. 8.173 3219, 1497,3301 THE POLYNOMIALS WERE CALCULATED FROM THE ORIGINAL TABLES OF MARTIN ET AL JCP 97 (1992),3530 RUSCIC ET AL JPCRD 2003 IUPAC 189.1+/-1 KJ 186.2+/-1.0 KJ HF298=186.422+/-0.20 KJ REF=ATCT A CP @ 1600 K 0.18% NH2 AMIDOGEN RAD IU 3/03 G A 16.02258 2.59263049E+00 3.47683597E-03 -1.08271624E-06 1.49342558E-10 -5.75241187E-15 2.15738340E+04 7.90565351E+00 4.19198016E+00 -2.04602827E-03 6.67756134E-06 -5.24907235E-09 1.55589948E-12 2.11864310E+04 -9.04785244E-02 2.23946872E+04 NH2D 1 1 0.2952 0.4424 0.5895 1043,1473,1692, 2565,3484,3568 BURCAT G3B3 CALC NH3 . 41.752 KJ -48.697 KJ CP @ 6000 K 0.43% NH2D A 12/04 G B 18.03672 2.46696436E+00 6.15154392E-03 -2.08150811E-06 3.22155216E-10 -1.87071378E-14 -6.87576021E+03 8.88442382E+00 4.42403751E+00 -5.80703730E-03 2.35306405E-05 -2.33891265E-08 8.08193402E-12 -7.08323343E+03 3.96548654E-01 -5.85682560E+03 NH2F 1 3.06 3260,3210,1620,1500,1280,910 GURVICH 1989 . -75. KJ CP @ 6000 K 0.47% NH2F RUS 89 G B 35.02102 0.34379333E+01 0.56345867E-02 -0.19763269E-05 0.31384602E-09 -0.18569992E-13 -0.10454484E+05 0.60423912E+01 0.44307579E+01 -0.70044845E-02 0.32429410E-04 -0.35524163E-07 0.13059948E-10 -0.10252553E+05 0.32967779E+01 -0.90203752E+04 NH3 AMONIA RRHO 3 1 6.3292427 3568(2),3436,1727(2),1132 BURCAT G3B3 -38.574 -45.567 KJ HF298=-45.567+/-0.030 KJ REF=ATCT A; HF298=-45.94+/-0.35 KJ REF=GURVICH 89 CP @ 6000 K 0.34% NH3 RRHO G3B3 T 12/04 G B 17.03056 2.09566674E+00 6.14750045E-03 -2.00328925E-06 3.01334626E-10 -1.71227204E-14 -6.30945436E+03 9.59574081E+00 4.46075151E+00 -5.68781763E-03 2.11411484E-05 -2.02849980E-08 6.89500555E-12 -6.70753514E+03 -1.34450793E+00 -5.48041917E+03 NH3 AMONIA ANHARMONIC 3 1 BURCAT G3B3 CALCULATIONS PERFORMED FROM GURVICH'S & LESTER HAAR J. RES. NAT. BUR. STAND. 72A,(1968),207 ORIGINAL TABLES. GURVICH'S DATA INCLUDE ANHARMONIC CALCULATIONS. -38.574 -45.567 KJ HF298=-45.567+/-0.030 KJ REF=ATCT A; HF298=-45.94+/-0.35 KJ REF=GURVICH 89 CP @ 6000 K 0.30% NH3 Anharmonic RUS 89 G A 17.03056 2.71709692E+00 5.56856338E-03 -1.76886396E-06 2.67417260E-10 -1.52731419E-14 -6.58451989E+03 6.09289837E+00 4.30177808E+00 -4.77127330E-03 2.19341619E-05 -2.29856489E-08 8.28992268E-12 -6.74806394E+03 -6.90644393E-01 -5.52528050E+03 NH2OH HYDROXYLAMINE 1 1 3800. STATWT=1 6.370312 .841238 .839105 3620,3297,1605,1357,1115,895,3350,765,386 GURVICH 89 ATCT A -43.95+/-0.55 KJ HF298=-50+/-10 KJ REF=GURVICH CP @ 0.39% NH2OH RUS 78 G B 33.02996 0.38808544E+01 0.81574618E-02 -0.28263348E-05 0.43796511E-09 -0.25274751E-13 -0.75876998E+04 0.37931250E+01 0.32101336E+01 0.61970334E-02 0.11058271E-04 -0.19665010E-07 0.88242437E-11 -0.73091267E+04 0.79330377E+01 -0.60135835E+04 NH4+ AMONIUM ION 12 1 .106 3250,1700(2), 3350(3),1430(3) TSIV 644.9 KJ NH4+ RUS 78 G C 18.03795 0.13156479E+01 0.96493541E-02 -0.32905419E-05 0.51205492E-09 -0.29850594E-13 0.76727757E+05 0.12093408E+02 0.50221425E+01 -0.11710230E-01 0.39760767E-04 -0.36942723E-07 0.12026708E-10 0.76303001E+05 -0.42054342E+01 0.77563825E+05 NH4CLO4(I) AND (II) AMONIUM PERCHLORATE CRYSTAL JANAF -70.69 KCAL NH4CLO4(I) J 12/62 S C 117.48880 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.35703886E+00 4.13638533E-02 -5.92805489E-05 8.96504531E-08 -4.96854073E-11 -3.89362027E+04 -2.44599186E+01 -3.55723861E+04 NH4CLO4(II) J 12/62 S C 117.48880 1.55208289E+02 -1.85584191E-01 7.02879745E-05 0.00000000E+00 0.00000000E+00 -1.10827457E+05 -8.51152444E+02 2.57678288E+03 -1.79847751E+01 4.36807324E-02 -4.44267613E-05 1.61939332E-08 -3.01717712E+05 -1.08243913E+04 -3.55723861E+04 NO GENERATED FROM ORIGINAL VALUES HFO=82.09 KJ GURVICH 1989 HF298=91.097+/-0.085 KJ REF=ATCT A CP @ 1300 K 0.30% NO RUS 89 G A 30.00614 3.26071234E+00 1.19101135E-03 -4.29122646E-07 6.94481463E-11 -4.03295681E-15 9.92143132E+03 6.36900518E+00 4.21859896E+00 -4.63988124E-03 1.10443049E-05 -9.34055507E-09 2.80554874E-12 9.84509964E+03 2.28061001E+00 1.09770882E+04 NO+ GENERATED FROM ORIGINAL VALUES GURVICH 1989 982.137 KJ NO+ RUS 89 G A 30.00559 2.94587702E+00 1.40325260E-03 -4.95503196E-07 7.95948973E-11 -4.72076668E-15 1.18244340E+05 6.70644634E+00 3.69301231E+00 -1.34229158E-03 2.67343395E-06 -1.02609308E-09 -6.95610492E-14 1.18103055E+05 3.09126691E+00 1.19166025E+05 NOCL 1 1 1 1 10000. STATWT=3 16000. STATWT=1 2.9145 .19139 .17933 1800,596,332 X11=-17.8 X12=0. X13=-.6 X22=-2.6 X23=-4.3 X33=-1. GURVICH 1989 ATCT A 52.524+/-0.09 KJ HF0=54.6+/-0.5 KJ REF=GURVICH 89 CP @ 1300 0.66% NOCL L 5/95 G A 65.45884 0.61799190E+01 0.28500775E-03 0.17276529E-06 -0.30166754E-10 0.90192767E-15 0.56327606E+04 -0.43234813E+01 0.32325533E+01 0.11886435E-01 -0.21070873E-04 0.19552938E-07 -0.69926270E-11 0.63635546E+04 0.10277271E+02 0.77048343E+04 NOF 1 1 3 15000. 3.175188 .395080 .350519 1844,756,520 X11=-17.5 X12=1.5 X13=2. X22=-4.7 X23=-2. X33=-1.5 GURVICH 1989 . -65.+/-2.0 KJ CP @ 6000 K 0.40% NOF L 5/95 G A 49.00454 0.52530781E+01 0.19000792E-02 -0.75667187E-06 0.15514137E-09 -0.10897571E-13 -0.96262527E+04 -0.98536249E+00 0.28886971E+01 0.10359580E-01 -0.13880734E-04 0.10416535E-07 -0.32433490E-11 -0.90357928E+04 0.10837381E+02 -0.78176585E+04 NOF3 3 1 3250. 1689,740,542,884(2),528(2),398(2) GURVICH 1989 -187.+/-7 KJ CP @ 1200 K 0.34% NOF3 RUS 89 G B 87.00135 0.10122162E+02 0.29210198E-02 -0.11381315E-05 0.19369199E-09 -0.12021234E-13 -0.26123657E+05 -0.26256953E+02 -0.15692449E+00 0.44229130E-01 -0.68789152E-04 0.52715545E-07 -0.15911878E-10 -0.23898778E+05 0.23733541E+02 -0.22490802E+05 NO2 2 2 2 14744. STATWT=2 26000. STATWT=4 27000. STATWT=4 31000. STATWT=2 40125 STATWT=2 8.002509 .4336646 .4104926 1320,750,1616 X11=-8.1 X12=-9.7 X13=-29.8 X22=-.5 X23=-2.7 X33=-15.6 GURVICH 1989. 37.0+/-0.5 KJ HF298=34.025+/-0.085 REF=ATCT A CP @ 1300 K 0.48% NO2 L 7/88 G A 46.00554 0.48847540E+01 0.21723955E-02 -0.82806909E-06 0.15747510E-09 -0.10510895E-13 0.23164982E+04 -0.11741695E+00 0.39440312E+01 -0.15854290E-02 0.16657812E-04 -0.20475426E-07 0.78350564E-11 0.28966180E+04 0.63119919E+01 0.41124701E+04 NO2- 2 1 .649 5.907 6.556 1330,810,1245 GURVICH 1989. -200.035 KJ CP @ 1300 K 0.34% NO2- RUS 89 G B 46.00609 0.50533023E+01 0.20755476E-02 -0.87000155E-06 0.16107454E-09 -0.10344873E-13 -0.25904369E+05 -0.15407134E+01 0.30978573E+01 0.37047376E-02 0.59296511E-05 -0.10949983E-07 0.46273153E-11 -0.25179837E+05 0.94822771E+01 -0.24058613E+05 NO2CL 2 1 .44334 .172637 .1240691 1286,793,370, 1685,408,652 GURVICH 1989 12.5+/-1 KJ CP @ 1300 K 0.38 % NO2CL L 5/95 G A 81.45824 0.73973930E+01 0.26288293E-02 -0.10108361E-05 0.17126196E-09 -0.10596506E-13 -0.11593163E+04 -0.10963487E+02 0.23950579E+01 0.19208111E-01 -0.23484888E-04 0.15177254E-07 -0.41194825E-11 0.11500810E+03 0.14274389E+02 0.15033959E+04 NO2F 2 1 .440348 .3818057 .2041075 1310,822,568, 1792,560,742 GURVICH 89 . -109.+/-20 KJ CP @ 1300 K 0.40% NO2F L 5/95 G A 65.00394 0.70399495E+01 0.29695800E-02 -0.11442077E-05 0.19364501E-09 -0.11972566E-13 -0.15731594E+05 -0.10688099E+02 0.18781432E+01 0.17625040E-01 -0.15399750E-04 0.47606145E-08 0.18294737E-12 -0.14326397E+05 0.15869654E+02 -0.13109612E+05 NO3 6 2 12.8555 6.4277 1158(2),940,704(2),765 ATCT A 74.628+/-0.69 KJ HF298=71.13 KJ REF=JANAF CP @ 2300 K 0.34% NO3 J 12/64 G C 62.00494 7.48347734E+00 2.57772041E-03 -1.00945831E-06 1.72314072E-10 -1.07154015E-14 5.70919428E+03 -1.41618155E+01 2.17359310E+00 1.04902697E-02 1.10472650E-05 -2.81561854E-08 1.36583958E-11 7.39219877E+03 1.46022098E+01 8.55492386E+03 NO3- ION 6 1 480.E-117 1055,830,1370(2),720(2) GURVICH 1989 -298.0 KJ NO3- RUS 89 G B 62.00549 6.88404739E+00 3.16062982E-03 -1.23048782E-06 2.09257989E-10 -1.29795471E-14 -4.00548152E+04 -1.17087097E+01 1.21258521E+00 1.71545193E-02 -1.05270457E-05 -1.16074097E-09 2.33114998E-12 -3.84077713E+04 1.79933865E+01 -3.73779731E+04 NO3F 1 3300. 1.709 2 3510. CM-1 1759,1301,928,804,663,455,303,709 GURVICH 1989 15. KJ CP @ 1300 K 0.52% NO3F RUS 89 G B 81.00334 0.98118818E+01 0.35639389E-02 -0.15419861E-05 0.27634191E-09 -0.17658973E-13 -0.18356434E+04 -0.22945174E+02 0.23251747E+01 0.26601706E-01 -0.29142030E-04 0.15590927E-07 -0.32832597E-11 0.15666889E+03 0.15244961E+02 0.18040750E+04 N2 TSIV 0.0 KJ CP @ 6000 K 0.29% N2 REF ELEMENT G 8/02 G A 28.01340 2.95257637E+00 1.39690040E-03 -4.92631603E-07 7.86010195E-11 -4.60755204E-15 -9.23948688E+02 5.87188762E+00 3.53100528E+00 -1.23660988E-04 -5.02999433E-07 2.43530612E-09 -1.40881235E-12 -1.04697628E+03 2.96747038E+00 0.00000000E+00 N2D2-CIS 2 1 .5832 2.1780 2.7612 2300,1490,1058, 2400,1150,750 JANAF HF0 OF N2H2 1300 K 0.58 209.788 KJ 202.857 KJ CP @ N2D2,cis g 6/01 G B 32.04168 4.51455406E+00 5.18901136E-03 -1.93684182E-06 3.20575724E-10 -1.95208436E-14 2.25118040E+04 -9.52667764E-01 3.87335926E+00 -2.62328993E-03 2.63075876E-05 -3.13008811E-08 1.18110027E-11 2.31835992E+04 4.74949032E+00 2.43979898E+04 N2F2 ISOMERS CIS AND TRANS WERE MIXED BY INCLUDING THEM AS EXCITED STATES. 1 IS CIS AND 2 IS TRANS 2 2 470. 668.2 390. 1525,896,341,300,952,737 1523,1018,603,362,990,422 + GURVICH 89 . 67. CP @ 1300 K 0.31% N2F2 RUS 89 G B 66.01029 0.79266250E+01 0.21002389E-02 -0.81722252E-06 0.13894835E-09 -0.86178747E-14 0.47212571E+04 -0.14265182E+02 0.26944269E+01 0.19996317E-01 -0.25239401E-04 0.15967248E-07 -0.40786186E-11 0.60030677E+04 0.11933973E+02 0.75018251E+04 N2F4 EQUILIBRIUM MIXTURE OF TRANS AND GAUCHE ISOMERS. 2 2 1 1 100. 13800. 11800. 1039,719,601,354,962,252,131,873,999,542,494,467 1027,946,733,587,423,298,115,1012,931,515, 288,242 GURVICH 1989 -22.+/-10. KJ CP @ 1300 0.27% N2F4 RUS 89 G B 104.00709 0.13251312E+02 0.28400333E-02 -0.11179520E-05 0.19147494E-09 -0.11934318E-13 -0.73226616E+04 -0.39550630E+02 0.13352845E+01 0.47397540E-01 -0.66795981E-04 0.45073083E-07 -0.11856992E-10 -0.46441011E+04 0.19044610E+02 -0.26459767E+04 N2H (NNH) 2 0.131 1.789419 1.92025 1129,1484,2926 C.MELIUS BAC/MP4 CALCULATIONS, PRIVATE COMMUNICATION HF298 CP @ 6000 K 0.38% N2H T 07/93 G B 29.02142 0.37667545E+01 0.28915081E-02 -0.10416620E-05 0.16842594E-09 -0.10091896E-13 0.28650697E+05 0.44705068E+01 0.43446927E+01 -0.48497072E-02 0.20059459E-04 -0.21726464E-07 0.79469538E-11 0.28791973E+05 0.29779411E+01 0.30009829E+05 N2H2 2 2 1 3000. STATWT=1 6000. STATWT=3 6700. STATWT=1 14000. STATWT=3 20700. STATWT=3 17400. STATWT=1 1.46E-117 1.58E-117 10.00021 1.304194 1.149861 1286, 1529,1583,3120.3,3131,1300 1390,1470,1670,3040,3090,1100 1360, 1485,1580,3330,3380,1200 GURVICH 1989. 219.0 KJ 211.86 KJ HF0=198.32+/-4.6 KJ REF=RUSCIC & BERKOWITZ JCP 95 (1991),4378 CP @ 6000 K 0.32% N2H2 L 5/90 G A 30.02936 0.13111509E+01 0.90018727E-02 -0.31491187E-05 0.48144969E-09 -0.27189798E-13 0.24786417E+05 0.16409109E+02 0.49106602E+01 -0.10779187E-01 0.38651644E-04 -0.38650163E-07 0.13485210E-10 0.24224273E+05 0.91027970E-01 0.25480756E+05 NH2NO2 NITRAMIDE 1 1 0.422182 0.396691 0.205612 3280,1613,1370,1175,1050,783,716,3400,1540,800,596,350 GURVICH 1989 DOROFEEVA & TOLMACH. THERMOCHIM. ACTA 240,(1994),47-66 -3. KJ CP @ 6000 0.44 % NH2NO2 NITRAMIDE tpis 89 G B 62.02816 7.38890844E+00 7.65188287E-03 -2.75087184E-06 4.44623197E-10 -2.66488354E-14 -6.21766970E+03 -1.32736914E+01 2.17310160E+00 1.43162238E-02 1.09031816E-05 -2.76714916E-08 1.29868784E-11 -4.45906123E+03 1.53831146E+01 -3.12706341E+03 N2H3 HYDRAZINE RADICAL 1 2 0.4194 2.7615 3.1149 3601,3441,3373,1695,1513,1238,1162,740,648 ATCT A BURCAT G3B3 CALC. RUSCIC BERKOWITZ JCP 95 (1991), 4378 57.19 KCAL 55.3+/-0.3 KCAL 220.58+/-1.34 54.62 KCAL 53.79+/-17.0 KCAL CP @ 6000 K 0.40% N2H3 Hydrazine R A 05/05 G B 31.03730 4.04483566E+00 7.31130186E-03 -2.47625799E-06 3.83733021E-10 -2.23107573E-14 2.48098603E+04 2.88423392E+00 3.42125505E+00 1.34901590E-03 2.23459071E-05 -2.99727732E-08 1.20978970E-11 2.53056139E+04 7.83176309E+00 2.65295249E+04 N2H4 LIQUID HYDRAZINE JANAF GURVICH 1989 50.38 KJ HF298=50.690+/-0.18 KJ REF=ATCT A H-H0 @ 300 K 0.60% N2H4(L) Hydrazin J 12/65 L B 32.04524 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20310475E+01 -1.58854987E-02 7.53502039E-05 -9.15945394E-08 4.07674892E-11 2.67428635E+03 -5.18137624E+01 6.05923187E+03 N2H4 HYDRAZINE 1 1 7.0E-117 0.146 2 1700. CM-1 3280,3325,1587,1275,1098,780,3314,3350,1628,1275,937.2 GURVICH 1989. HF0=109.32+/-0.5 KJ REF=RUSCIC & BERKOWITZ JCP 95 (1991),4378; HF298=95.417+/-0.18 KJ REF=ATCT A CP @ 6000 K 0.42% N2H4 HYDRAZINE L 5/90 G B 32.04524 4.93957357E+00 8.75017187E-03 -2.99399058E-06 4.67278418E-10 -2.73068599E-14 9.28265548E+03 -2.69439772E+00 3.83472149E+00 -6.49129555E-04 3.76848463E-05 -5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 1.14474575E+04 NH4NO3 AMONIUM NITRATE SOLID AND LIQUID. -365.6+/-1.0 KJ HF298=-365.102+/-0.18 KJ REF=ATCT A NH4NO3(IV) G 10/02 C B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.29547150E+02 1.81866355E+00 -8.94421296E-03 2.02563499E-05 -1.74314429E-08 -3.89655352E+04 4.67032673E+02 -4.39713224E+04 NH4NO3(IV) G 10/02 C B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.86564933E+00 3.64302887E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.73393723E+04 -2.61436244E+01 -4.39713224E+04 NH4NO3(III) G 10/02 C B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.23313821E+00 2.33327039E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.69417938E+04 -2.92985169E+01 -4.39713224E+04 NH4NO3(II) G 10/02 C B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.02320522E+01 -1.76799354E-01 0.00000000E+00 4.52882972E-07 0.00000000E+00 -5.47863351E+04 -2.75780621E+02 -4.39713224E+04 NH4NO3(I) G 10/02 C B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.29532588E+01 1.56353170E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.78370128E+04 -5.84851082E+01 -4.39713224E+04 NH4NO3(L) G 10/02 L B 80.04344 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.93637388E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.84379330E+04 -8.90300528E+01 -4.39713224E+04 N2O NNO 1 .4190113 1277,589,2224 X11=-3.842 X12=.182 X13=-27.352 X22=-.271 X23=-14.672 X33=-15.155 Y111=-.021 Y112=-.152 Y122=-.030 Y222=-.007 Y113=-.338 Y133=.124 Y123=.390 Y223=.059 Y233=.029 Y333=-.002 GURVICH 1989. 81.6 KJ HF298=82.58+/-0.1 KJ REF=ATCT A N2O L 7/88 G A 44.01288 0.48230729E+01 0.26270251E-02 -0.95850872E-06 0.16000712E-09 -0.97752302E-14 0.80734047E+04 -0.22017208E+01 0.22571502E+01 0.11304728E-01 -0.13671319E-04 0.96819803E-08 -0.29307182E-11 0.87417746E+04 0.10757992E+02 0.98141682E+04 N2O+ ION 2 132.4 STATWT=2 28229. STATWT=2 .411407 JANAF 1737,461(2),1126 N2O+ J 12/70 G B 44.01233 0.55285660E+01 0.19596138E-02 -0.75377712E-06 0.12704886E-09 -0.78022397E-14 0.15842390E+06 -0.44187923E+01 0.32869103E+01 0.74022215E-02 -0.48666444E-05 0.73292750E-09 0.29823434E-12 0.15910253E+06 0.74013737E+01 0.16037012E+06 N2O3 1 1 14100. STATWT=1 3562E-117 1.124 2 490. CM-1 1832,1630,1305,773,414,260,160,337 GURVICH 1989. 91.2 KJ HF298=86.090+/-0.18 KJ REF=ATCT A N2O3 L 4/90 G B 76.01168 9.08583845E+00 3.37756330E-03 -1.31583890E-06 2.30762329E-10 -1.47151267E-14 7.27160146E+03 -1.55361904E+01 5.81083964E+00 1.43330962E-02 -1.96208597E-05 1.73060735E-08 -6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04 N2O4 STATW=1 4 10500.E-117 3.22 2 1600.CM-1 1373,812,260,751,1710,480,430,675,1758,270, 1264 GURVICH 1989. 20.4 KJ HF298=10.785+/-0.17 KJ REF=ATCT A N2O4 RUS 89 G B 92.01108 1.15752899E+01 4.01616086E-03 -1.57178323E-06 2.68274309E-10 -1.66922019E-14 -2.92191226E+03 -3.19488439E+01 3.02002308E+00 2.95904321E-02 -3.01342458E-05 1.42360407E-08 -2.44100049E-12 -6.40040162E+02 1.18059606E+01 1.33632866E+03 N2O5 O2N-O-NO2 2 1 29700.E-117 4.8 2 660. CM-1 1728,353(2),1338,1247,860, 743(2),85,645,614,577,1728,353 GURVICH 1989. 13.3 KJ HF298=15.437+/-0.74 KJ REF=ATCT A N2O5 L 4/90 G B 108.01048 1.31108082E+01 4.87435791E-03 -1.87548389E-06 3.16374121E-10 -1.95926845E-14 -3.11634700E+03 -3.46877692E+01 3.68767444E+00 3.92120798E-02 -5.53770029E-05 4.20097833E-08 -1.31260710E-11 -8.30291184E+02 1.21967866E+01 1.59961321E+03 N3 AZIDE 2 2 71.9 STATWT=2 .43113 1400,737(2),2150 GURVICH 1989 ATCT A 456.97 KJ 453.54+/-3.5 KJ HF298=436.0+/-15. KJ REF=GURVICH 1989. CP @ 1300 K 0.44% N3 ATcT /A G B 42.02022 4.64110774E+00 2.76960647E-03 -1.04917579E-06 1.75340743E-10 -1.07482727E-14 5.28079884E+04 -9.40233115E-01 2.86063087E+00 4.24883043E-03 5.14574004E-06 -1.01478684E-08 4.41879795E-12 5.34787743E+04 9.11586663E+00 5.45480131E+04 N3H 1 1 20.380639 .4014156 .3929878 3340,2140, 1264,1150.5,534,607 GURVICH 89 ATCT A ATCT A . 453.54+/-3.5 KJ 261.59+/-0.77 KJ HF298=294.0+/-4. KJ REF= GURVICH 1989 CP @ 6000 K 0.38% N3H ATcT /A G B 43.02816 5.14700198E+00 4.30561405E-03 -1.52704650E-06 2.46295940E-10 -1.47144292E-14 3.31533377E+04 -2.25528569E+00 2.88510835E+00 9.44343949E-03 -3.87921021E-06 -1.89401832E-09 1.60183173E-12 3.38421425E+04 9.71687992E+00 3.50848096E+04 N4H4 NH4N3 HF298 CR=114.14+/-0.94 KJ HF298(G)=179,7 KJ?? FINCH,GARDNER, HEAD,XIAOPING J. CHEM THERM. 22,(1990),301-5. NOTE NE MCBRIDE, HEIMEL, EHLERS & GORDON "THERMODYNAMIC PROPER- TIES TO 6000 K..." NASA SP-3001 1963. 0.0 KJ NE REF ELEMENT L 10/90 G B 20.1797 0.25000000E 01 0.00000000E 00 0.00000000E 00 0.00000000E 00 0.00000000E 00 -0.74537500E 03 0.33553227E 01 0.25000000E 01 0.00000000E 00 0.00000000E 00 0.00000000E 00 0.00000000E 00 -0.74537498E 03 0.33553227E 01 0.00000000E+00 NE+ C.E. MOORE U.S. NAT. BUR. STAND. NSRDS-NBS 34 1970 2080.662 KJ 2086.966 KJ HF298=2086.966+/-0.00132 KJ REF=ATCT A CP @ 1300 K 0.14% Ne+ g 3/97 G A 20.17915 2.89659836E+00 -3.51984734E-04 1.26030599E-07 -2.02696042E-11 1.20889482E-15 2.50144008E+05 2.60525287E+00 1.94150245E+00 4.40493934E-03 -8.59235286E-06 7.02349108E-09 -2.12599650E-12 2.50291271E+05 6.98897045E+00 2.51002879E+05 NI REFERENCE ELEMENT CONDENSED PHASE JANAF 0.0 KJ Ni(cr) J 12/76 S B 58.69340 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.92097614E+00 -2.34184719E-02 1.34230145E-04 -2.75971639E-07 1.98530861E-10 -8.62387206E+02 -1.56856186E+01 0.00000000E+00 Ni(cr) J 12/76 S B 58.69340 9.58208572E+00 -1.78945122E-02 1.97185112E-05 -9.11957952E-09 1.58728609E-12 -2.61782185E+03 -4.74612393E+01 4.85484877E+02 -2.30395380E+00 4.10622634E-03 -3.23350101E-06 9.49617381E-10 -8.11709085E+04 -2.25428960E+03 0.00000000E+00 Ni(L) J 12/76 L B 58.69340 4.67989094E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.22238346E+02 -2.33517797E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 NIO NICKEL OXIDE DATA FROM BARIN DATABASE 1989 -239.70 KJ NiO Solid-A B /89 S C 74.689 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.57324752E+01 1.79860646E-01 -5.57051845E-04 7.23393852E-07 -2.80704261E-10 -6.79031544E+02 5.95039043E+01 -9.99938661E+02 NiO Solid-B B /89 S C 74.689 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.05614678E+00 2.02539491E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.82561755E+02 2.29564525E+01 -9.99938661E+02 NiO Solid-C B /89 S C 74.689 8.54519666E+00 -6.01462324E-03 5.06266530E-06 -1.02231132E-09 -5.77542484E-14 -3.39816451E+03 -4.28164283E+01 5.32267831E+00 7.63070044E-03 -1.69937025E-05 1.50561208E-08 -4.50262391E-12 -2.77681950E+03 -2.74214599E+01 -9.99938661E+02 NiO Liquid B /89 L C 74.689 6.50276297E+00 4.91821956E-05 -2.06203183E-08 2.87842575E-12 0.00000000E+00 4.43423749E+03 -2.91641267E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.99938661E+02 NIS NICKEL SULFIDE CONDENSED PHASE JANAF -87.86+/-6.3 KJ NiS(b) Crystal J 12/76 S B 90.75940 2.51505130E+00 1.98108790E-02 -4.47517130E-05 5.35527360E-08 -2.47391510E-11 -1.18972750E+04 -1.22988050E+01 2.51505130E+00 1.98108790E-02 -4.47517130E-05 5.35527360E-08 -2.47391510E-11 -1.18972750E+04 -1.22988050E+01 -1.05681072E+04 NiS(a) Crystal J 12/76 S B 90.75940 -2.16882770E+00 2.04672610E-02 -1.52390680E-05 4.52420390E-09 0.00000000E+00 -9.25397310E+03 1.60189760E+01 1.59778550E+00 1.62791590E-02 -2.39592640E-05 1.96652470E-08 -5.99935920E-12 -1.06051920E+04 -4.99884140E+00 0.00000000E+00 NiS(L) Liquid J 12/76 L B 90.75940 9.23426080E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.10536520E+04 -4.57697360E+01 9.23426080E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.10536520E+04 -4.57697360E+01 0.00000000E+00 NIS2 CONDENSED PHASE JANAF -131.376 +/- 16.7 KJ NiS2(s) J 3/77 C C 122.82540 5.27426400E+00 9.08709310E-03 -5.82010990E-06 1.70500810E-09 0.00000000E+00 -1.75287250E+04 -2.33922190E+01 7.74493490E+00 2.53517140E-03 -9.97675870E-08 1.07829500E-10 -4.19129410E-14 -1.82225390E+04 -3.62243880E+01 -1.58013948E+04 NiS2(L) J 3/77 C C 122.82540 1.09452410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.23449250E+04 -4.97206240E+01 1.09452410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.23449250E+04 -4.97206240E+01 0.00000000E+00 NI3S2 CONDENSED PHASE JANAF +/- 5. KJ -216.31 Ni3S2(I) J 12/76 S C 240.21220 6.92383000E+00 4.04466800E-02 -7.30739570E-05 7.10070760E-08 -2.62218590E-11 -2.93621960E+04 -3.27350520E+01 6.92383000E+00 4.04466800E-02 -7.30739570E-05 7.10070760E-08 -2.62218590E-11 -2.93621960E+04 -3.27350520E+01 -2.60177884E+04 Ni3S2(II) J 12/76 S C 240.21220 2.26855850E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.93134790E+04 -1.11689780E+02 2.26855850E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.93134790E+04 -1.11689780E+02 0.00000000E+00 Ni3S2(L) J 12/76 L C 240.21220 2.30680390E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.73444020E+04 -1.12118110E+02 2.30680390E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.73444020E+04 -1.12118110E+02 0.00000000E+00 NI3S4 SOLID JANAF -301.11 +/- 25.1 KJ Ni3S4(s) J 3/77 C C 304.34420 1.46738180E+01 1.72757180E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.13600010E+04 -6.63291620E+01 1.46711930E+01 1.72771640E-02 -2.75692840E-09 1.02338580E-11 -6.29839560E-15 -4.13584790E+04 -6.63129390E+01 -3.62163568E+04 O C.E. MOORE "SELECTED TABLES OF ATOMIC SPECTRA" NSRDS-NBS SEC 7 1976 P. A8 I 249.175+/-0.1 KJ HF298=249.229+/-0.02 KJ REF=ATCT A O L 1/90 G A 15.99940 2.54363697E+00 -2.73162486E-05 -4.19029520E-09 4.95481845E-12 -4.79553694E-16 2.92260120E+04 4.92229457E+00 3.16826710E+00 -3.27931884E-03 6.64306396E-06 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 O- OXYGEN ION GURVICH 89 95.093 KJ O- RUS 89 G B 15.99995 2.54474868E+00 -4.66695419E-05 1.84912310E-08 -3.18159131E-12 1.98962894E-16 1.14822713E+04 4.52131018E+00 2.90805921E+00 -1.69804907E-03 2.98069956E-06 -2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 1.22272740E+04 O2 CALCULATED FROM ORIGINAL VALUES GURVICH 1989. 0 KJ O2 REF ELEMENT RUS 89 G A 31.99880 3.66096083E+00 6.56365523E-04 -1.41149485E-07 2.05797658E-11 -1.29913248E-15 -1.21597725E+03 3.41536184E+00 3.78245636E+00 -2.99673415E-03 9.84730200E-06 -9.68129508E-09 3.24372836E-12 -1.06394356E+03 3.65767573E+00 0.00000000E+00 O2+ CALCULATED FROM ORIGINAL VALUES GURVICH 1989. 1165.0 KJ O2+ RUS 89 G A 31.99825 3.31675922E+00 1.11522244E-03 -3.83492556E-07 5.72784687E-11 -2.77648381E-15 1.39876823E+05 5.44726469E+00 4.61017167E+00 -6.35951952E-03 1.42425624E-05 -1.20997923E-08 3.70956878E-12 1.39742229E+05 -2.01326941E-01 1.40937762E+05 O2- CALCULATED FROM ORIGINAL VALUES GURVICH 1989. -42.5 KJ O2- L 4/89 G A 31.99935 3.95666294E+00 5.98141823E-04 -2.12133905E-07 3.63267581E-11 -2.24989228E-15 -7.06287229E+03 2.27871017E+00 3.66442522E+00 -9.28741138E-04 6.45477082E-06 -7.74703380E-09 2.93332662E-12 -6.87076983E+03 4.35140681E+00 -5.77639825E+03 O3 OZONE 2 2 2 6 2 1 10000. STATWT=3 12500. STATWT=3 13000. STATWT=1 13500. STATWT=3 48. 51. 32. 48. 3.553664 .4452762 .394758 1103, 701,1042 600(2),350 600(2),350 850,500(2) 600(2),350 X11=-4.9 X12=-9.1 X13=-34.8 X22=-1.0 X23=-17. X33=-10.6 GURVICH 1989. 141.8 KJ HF298=141.733+/-0.039 KJ REF=ATCT A O3 L 5/90 G A 47.99820 1.23302914E+01 -1.19324783E-02 7.98741278E-06 -1.77194552E-09 1.26075824E-13 1.26755831E+04 -4.08823374E+01 3.40738221E+00 2.05379063E-03 1.38486052E-05 -2.23311542E-08 9.76073226E-12 1.58644979E+04 8.28247580E+00 1.70545228E+04 P JANAF -316.39+/-1.0 KJ P J 12/82 G B 30.97376 2.80721555E+00 -5.30841988E-04 2.44543046E-07 -2.05708252E-11 -2.94546619E-16 3.71892748E+04 3.67764723E+00 2.50004278E+00 -4.38968637E-07 1.58131741E-09 -2.33900457E-12 1.20510940E-15 3.73073754E+04 5.38414719E+00 3.80527536E+04 PCL3 3 1 57.6799 32.3918 510,507(2),259,187(2) JANAF -288.70+/-5.4 KJ PCL3 J 6/70 G B 137.33186 9.45661160E+00 6.02784010E-04 -2.58468780E-07 4.89042800E-11 -3.40832850E-15 -3.77045574E+04 -1.69296498E+01 5.25905370E+00 1.78805660E-02 -2.73175850E-05 1.88982400E-08 -4.87384960E-12 -3.68644304E+04 3.25232968E+00 -3.47080119E+04 PF 1 0(3) 7090 13353 29338 29481 29623 35812 0.5665 0.5699 0.5725 0.4632 0.4663 0.4693 0.4848 846.75 858.79 866.14 436 436 436 413 4.489 4.438 4.51 1.5 1.5 1.5 1.5 0.00456 0.00467 0.0045 0.004 0.0038 0.0037 0.0062 JANAF -52.25+/-20.9 KJ PF J 6/77 G A 49.97217 4.28444030E+00 4.65131920E-05 1.29231550E-07 -3.54596860E-11 2.93086420E-15 -7.67566495E+03 2.40196395E+00 2.67608630E+00 5.57221620E-03 -7.28377960E-06 4.58194390E-09 -1.11881060E-12 -7.28916135E+03 1.04341832E+01 -6.29944377E+03 PF2 2 0(2),25000(2),28000(2),30000(2) 2.9836 9.1077 12.0913 852,831,353 JANAF -488.256+/-20.9 KJ PF2 J 6/77 G C 68.97057 6.09265880E+00 1.03133240E-03 -4.53710200E-07 8.70455830E-11 -5.97140520E-15 -6.07553254E+04 -3.78513004E+00 2.44285260E+00 1.51863310E-02 -2.21969240E-05 1.56489320E-08 -4.32983720E-12 -5.99609804E+04 1.40371170E+01 -5.87248863E+04 PF3 3 1 17.6633 10.8265 892,860(2),487,344(2) JANAF -958.441+/-3.8 KJ PF3 J 12/69 G B 87.96897 8.43477330E+00 1.73939200E-03 -7.51198080E-07 1.43442470E-10 -1.00939790E-14 -1.18180783E+05 -1.64636020E+01 2.36218780E+00 2.28200450E-02 -2.76566420E-05 1.44909620E-08 -2.46023600E-12 -1.16776903E+05 1.36864320E+01 -1.15275206E+05 PF5 6 1 2.23 269 1025(2),947(5),817,640,575, 532(2),514(2),179(2) JANAF -1594.409+/-2.9 KJ PF5 J 12/69 G B 125.96578 1.28461840E+01 3.51044850E-03 -1.51986040E-06 2.91019040E-10 -2.05347080E-14 -1.96362263E+05 -3.94755420E+01 1.05232490E+00 4.44540040E-02 -5.39014290E-05 2.84166860E-08 -4.91432680E-12 -1.93632313E+05 1.90890100E+01 -1.91765100E+05 PH 1 0(3),7650(2),15150(1),29560(6),38110(2),57490(1) 8.412 2380 55 0.28 JANAF POLYNOMIALS CALCULATED FROM ORIGINAL GURVICH TABLES ( JANAF) . 231.698 KJ 230.7+/-33.5 KJ 253.55 KJ CP @ 1300 K 0.39% PH tpis 89 G B 31.98170 3.19038459E+00 9.44379562E-04 -1.75369338E-07 2.21554014E-11 -1.74345542E-15 2.67435431E+04 5.14131630E+00 3.55305265E+00 -2.82506559E-04 -3.86398145E-08 2.02508720E-09 -1.27718672E-12 2.67030973E+04 3.44583231E+00 2.77529408E+04 PH2 PHOSPHINO RADICAL 2 2 2 2 2 1 18276.6 0.3124 0.3521 0.6645 0.49 0.49 2383,2371,1154 2650,2600,1200 BURCAT G3B3 CALC GURVICH 89 ESTIM. MCBRIDE 01 139.33+/-8 KJ 0.800 KJ 135.47 KJ -9.265 KJ HF298=119.553 KJ REF=GURVICH 89; HF298=125.94 KJ REF=JANAF 63 HF298=27+/-9.2 REF=WEBBOOK 04 CP @ 6000 K 0.47% PH2- CP @ PH2 A 5/05 G B 32.98964 3.21773792E+00 3.49542717E-03 -1.29980152E-06 2.17194645E-10 -1.32490322E-14 1.51316700E+04 6.15415960E+00 4.16964428E+00 -2.45830485E-03 1.00971169E-05 -8.78319734E-09 2.59205016E-12 1.50866950E+04 2.18270208E+00 1.62936842E+04 PH2- tpis 89 G C 32.99019 3.03027756E+00 3.49534162E-03 -1.24425876E-06 1.99400556E-10 -1.18681640E-14 -2.17226020E+03 6.42905285E+00 3.95759446E+00 -7.28833868E-04 5.13055397E-06 -3.73171703E-09 8.41295283E-13 -2.30028023E+03 2.15722543E+00 -1.11436729E+03 PH3 PHOSPHINE RRHO 3 1 0.7201 0.6264 2328(2), 2323,1122(2),992 JANAF BURCAT G3B3 19.75 KJ 11.786+/-8 KJ HF298=5.439+/-1.7 KJ REF=JANAF CP @ 1300 K 0.62% PH3 RRHO A 6/05 G B 33.99758 3.71229298E+00 5.85959002E-03 -2.16607791E-06 3.56195511E-10 -2.15913467E-14 -1.88863997E+02 1.92781913E+00 4.17009763E+00 -5.06487157E-03 2.86027846E-05 -3.13123782E-08 1.13447768E-11 2.03144445E+02 2.02004617E+00 1.41752190E+03 PN PHOSPHORUS NITRIDE 1 1 0.7862 1337.24 6.983 0.00557 JANAF 104.78+/-5.0 KJ PN J 9/62 G B 44.98050 3.64192260E+00 9.44606720E-04 -3.89234800E-07 7.32158260E-11 -5.09616320E-15 1.13936880E+04 4.19044189E+00 3.37552390E+00 -4.10093860E-04 5.12651510E-06 -5.94788980E-09 2.12135820E-12 1.15788400E+04 6.10290619E+00 1.26017849E+04 PO 1 0(2),224(2),30696(2),32884(4),38055(4),40485(2),43629(2), 47251(2),48580(4) 0.7337 1233.3 6.56 0.0056 LEWIS (JANAF'S IS ERRONEOUS). -29.597+/-4.2 KJ 23.55 KJ PO J 6/71 G B 46.97316 3.84279220E+00 7.23644560E-04 -2.89341990E-07 5.30135540E-11 -3.54953730E-15 -4.79945495E+03 4.55237735E+00 3.96130800E+00 -2.12353990E-03 7.52012190E-06 -7.59509120E-09 2.56375910E-12 -4.69896895E+03 4.58369215E+00 -3.55964877E+03 PO2 2 2 0.8775 9.9337 10.8112 1044,980,515 JANAF -314.524 KJ PO2 J 9/62 G C 62.97256 5.69132780E+00 1.48068660E-03 -6.54256920E-07 1.27932310E-10 -9.20992770E-15 -3.97947254E+04 -2.81972206E+00 2.33452730E+00 1.25021000E-02 -1.43361950E-05 7.67621660E-09 -1.54016940E-12 -3.89688654E+04 1.40544350E+01 -3.78293636E+04 P2 2 1 0.30327 780.43 2.804 0.00142 JANAF 143.65+/-2.1 KJ P2 J 6/61 G B 61.94752 4.16117330E+00 3.96208000E-04 -1.55803390E-07 2.90934740E-11 -2.00424580E-15 1.59468693E+04 2.24109239E+00 2.83911070E+00 4.82661930E-03 -5.49474880E-06 2.58005070E-09 -3.22364530E-13 1.62597073E+04 8.84241009E+00 1.72771170E+04 P4 12 1 25.1209 606,464.5(3),363 JANAF 58.9+/-2.1 KJ P4 J 6/61 G B 123.89505 9.22627890E+00 8.68941280E-04 -3.77583380E-07 7.23796660E-11 -5.10661090E-15 4.09054959E+03 -1.96417049E+01 3.53533000E+00 2.41252920E-02 -3.64627590E-05 2.49169060E-08 -6.32985630E-12 5.23553359E+03 7.75589569E+00 7.08599199E+03 P4O6 (P2O3)2 12 1 483801.7E-117 1029(2),919(2), 643(3),636(3),613(2),465(2),407(3),370(3),302(3) LEWIS (JANAF'S IS ERRONEOUS). -2144.519+/-33.5 KJ -2214.31 P4O6 J 12/62 G B 219.89145 2.23829590E+01 6.41271290E-03 -2.84877920E-06 5.58964390E-10 -4.03341410E-14 -2.65985440E+05 -9.04488339E+01 -5.41216630E+00 1.22358190E-01 -1.95002050E-04 1.48292330E-07 -4.37707920E-11 -2.60299220E+05 4.33724011E+01 -2.66312810E+05 P4O10 (P2O5)2 12 1 143.243 1417,1390(3),1015(3), 952(2),764(3),750(3),721,650(2),573(3),470(3),424,329(3),278(2),257(3),170(3) JANAF -2904.08+/-8.9 KJ P4O10 J 12/65 G B 283.88905 2.89396590E+01 1.24520960E-02 -5.48543200E-06 1.07047430E-09 -7.69568570E-14 -3.60148633E+05 -1.23859447E+02 -4.41428830E+00 1.37590810E-01 -1.92685980E-04 1.32720680E-07 -3.63113780E-11 -3.52629523E+05 4.01782260E+01 -3.49287392E+05 P4O10(s) J 12/65 S C 283.88905 -4.33006250E+01 2.15673760E-01 -1.76863440E-04 6.76428520E-08 -9.91087100E-12 -3.53461393E+05 2.26054720E+02 3.95560990E-01 1.13338170E-01 -1.24099820E-04 9.77156010E-08 -3.41078390E-11 -3.66256443E+05 -3.80906970E+00 -3.62020394E+05 PB REFERENCE ELEMENT CALCULATED FROM GURVICH'S 1991 DATA, SOLID AND LIQUID. Pb(cr) TPIS 91 C B 207.20000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.36014248E+00 -4.31525514E-03 2.10404411E-05 -3.35897357E-08 1.91850988E-11 -9.38593007E+02 -1.07408687E+01 0.00000000E+00 Pb(L) TPIS 91 C B 207.20000 4.18191355E+00 -9.84150979E-04 3.55339809E-07 -1.75808349E-11 -3.23884419E-15 -7.56065769E+02 -1.51099545E+01 3.40679935E+00 2.03221927E-03 -4.17417470E-06 3.08397022E-09 -8.16531438E-13 -5.92027769E+02 -1.13377955E+01 0.00000000E+00 PB (GAS) JANAF & GURVICH 195.88 195.2+/-0.8 KJ Pb J 3/83 G 207.20000 4.16342379E+00 -3.49637723E-03 2.28263170E-06 -4.76749242E-10 3.22223800E-14 2.21687499E+04 -2.13525305E+00 2.50229005E+00 -2.44053643E-05 9.17082578E-08 -1.42817771E-10 7.83762196E-14 2.27314919E+04 6.84009322E+00 2.34770299E+04 PBBR BROMYL LEAD CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECT. 73.805 KJ 64.821+/-20. KJ HF298=70.92 KJ REF=JANAF 1973 CP @ 6000 K 0.28% PbBr tpis 91 G B 287.10400 4.88335727E+00 -7.86114204E-04 5.80804002E-07 -1.28047000E-10 8.75460006E-15 6.31394151E+03 5.06201066E+00 3.91081467E+00 3.42699379E-03 -7.50571408E-06 7.38045812E-09 -2.65379783E-12 6.53082034E+03 9.77305103E+00 7.79616863E+03 PBBR2 DIBROMO LEAD 2 1 645.E-114 200,64,189 GURVICH B.MCBRIDE'S CORRECT. -87.54 KJ -103.908+/-7. KJ HF298=-104.39 REF=JANAF 1973 CP @ 400 K 0.13% PbBr2 tpis 91 G B 367.00800 6.94157005E+00 6.21326203E-05 -2.48772114E-08 4.30873672E-12 -2.70637013E-16 -1.45807339E+04 1.25545062E+00 5.86671307E+00 6.50942993E-03 -1.45793024E-05 1.43718900E-08 -5.18586713E-12 -1.44328266E+04 6.01742022E+00 -1.24971962E+04 PBBR3 TRIBROMO LEAD 3 2 43.E-112 210,110,220(2), 90(4) GURVICH 1991 -80.330 KJ -104.011+/-80. KJ CP @ 400 K 0.19% PbBr3 tpis 91 G B 446.91200 9.87687123E+00 1.30906478E-04 -5.24079767E-08 9.07642769E-12 -5.70073979E-16 -1.54839306E+04 -1.00395521E+01 7.63531090E+00 1.35414085E-02 -3.02742328E-05 2.98094808E-08 -1.07480912E-11 -1.51742765E+04 -1.01579232E-01 -1.25095715E+04 PBBR4 TETRABROMO LEAD 12 1 14.E-111 210,55(2), 240(3),70(3) GURVICH 1991 -152.397 KJ -182.436+/-80. KJ HF298=-456.36 KJ REF=JANAF 1973 CP @ 400 K 0.19% PbBr4 tpis 91 G B 526.81600 1.28293030E+01 1.81406972E-04 -7.26097179E-08 1.25732708E-11 -7.89625085E-16 -2.58086915E+04 -2.17938757E+01 9.79363830E+00 1.82325847E-02 -4.05892151E-05 3.98579771E-08 -1.43451011E-11 -2.53855692E+04 -8.31284551E+00 -2.19418235E+04 PBCL CHLORO LEAD CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECTIONS. 10.493 KJ 8.819+/-12. KJ HF298=15.06 KJ REF=JANAF 1973 CP @ 1200 K 0.22% PbCL tpis 91 G B 242.65270 4.77878516E+00 -5.76185892E-04 4.16285656E-07 -7.78043957E-11 4.41848596E-15 -3.99310196E+02 4.22241249E+00 3.43346577E+00 5.91645117E-03 -1.27643042E-05 1.23644948E-08 -4.40460852E-12 -1.35548782E+02 1.05680311E+01 1.06069005E+03 PBCL2 DICHLORO LEAD 2 1 56.E-114 315,100,300 GURVICH 1991 + MCBRIDE'S CORRECT. -173.5 KJ -175.046+/-5. HF298=-174.05 KJ REF=JANAF 1973 CP @ 400 K 0.23% PbCL2 tpis 91 G B 278.10540 6.86386584E+00 1.44418948E-04 -5.77475949E-08 9.99307033E-12 -6.27298781E-16 -2.31956081E+04 -1.26438369E+00 4.67246881E+00 1.28333505E-02 -2.80322378E-05 2.71928111E-08 -9.70648954E-12 -2.28783788E+04 8.53709056E+00 -2.11133874E+04 PBCL3 TRICHLORO LEAD 3 2 27.E-113 320,150,310(2), 140(2) GURVICH 1991 -175.268 KJ -177.654+/-80. KJ CP @ 400 K 0.30% PbCL3 tpis 91 G B 313.55810 9.75449943E+00 2.60511450E-04 -1.04184055E-07 1.80305836E-11 -1.13191790E-15 -2.43386827E+04 -1.34988839E+01 5.73329673E+00 2.36645015E-02 -5.18850552E-05 5.04554082E-08 -1.80404257E-11 -2.37606703E+04 4.46241013E+00 -2.13666839E+04 PBCL4 TETRACLORO LEAD 12 1 8.E-112 331,90(2), 352(3),103(3) GURVICH 1991 + MCBRIDE'S CORRECT. -325.648 KJ -327.43+/-80. KJ HF298=-552.41 KJ REF=JANAF 1973 CP @ 400 K 0.28% PbCL4 tpis 91 G B 349.01080 1.26456229E+01 3.75600343E-04 -1.50109809E-07 2.59670773E-11 -1.62965193E-15 -4.32462623E+04 -2.64535498E+01 7.20271123E+00 3.15039589E-02 -6.81959986E-05 6.57680628E-08 -2.33832835E-11 -4.24447601E+04 -2.02928080E+00 -3.93805963E+04 PBF FLUORO LEAD CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECTIONS. -96.853 KJ -98.072+/-10. KJ HF298=-80.27 KJ REF=JANAF 1973 CP @ 1200 K 0.19% PbF tpis 91 G B 226.19840 4.62469521E+00 -3.57182851E-04 2.96708600E-07 -5.23626254E-11 2.70488402E-15 -1.33304718E+04 3.63389401E+00 2.78063887E+00 8.11843060E-03 -1.57616127E-05 1.41586145E-08 -4.78150801E-12 -1.29673501E+04 1.23847920E+01 -1.18909941E+04 PBF2 DIFLUORO LEAD 2 1 3430. 545,170,520 GURVICH 1991 + MCBRIDE'S CORRECTIONS. -440.305 KJ -443.427+/-11. KJ HF298=-435.14 KJ REF=JANAF 1973 CP @ 700 K 0.17% PbF2 tpis 91 G B 245.19681 6.64915005E+00 3.68964558E-04 -1.46786420E-07 2.53152951E-11 -1.58542811E-15 -5.54201768E+04 -3.14761847E+00 3.09009719E+00 1.82755848E-02 -3.56644939E-05 3.20090682E-08 -1.08151983E-11 -5.48084139E+04 1.33318334E+01 -5.33317526E+04 PBF3 TRIFLUORO LEAD 3 2 14000. 550,520(2),240,230(2) GURVICH 1991. -485.0 KJ -489.573+/-60. KJ CP @ 700 K 0.29% PbF3 tpis 91 G B 264.19521 9.39298592E+00 6.39307274E-04 -2.54559542E-07 4.39277645E-11 -2.75218204E-15 -6.18612634E+04 -1.60342079E+01 2.60791365E+00 3.60809169E-02 -7.27567333E-05 6.68990558E-08 -2.30122438E-11 -6.07414884E+04 1.51122184E+01 -5.88817156E+04 PBF4 TETRAFLUORO LEAD 12 1 38000. 590(3),580,180(3), 160(2) GURVICH 1991 -795.031 KJ -799.925+/-60. KJ HF298=-1133.45 REF=JANAF 1973 CP @ 700 K 0.20% PbF4 tpis 91 G B 283.19361 1.21140354E+01 9.30014166E-04 -3.69586454E-07 6.36943618E-11 -3.98701941E-15 -1.00086052E+05 -2.99293752E+01 3.78352540E+00 4.20272805E-02 -8.06350471E-05 7.15285812E-08 -2.39701696E-11 -9.86220071E+04 8.82112974E+00 -9.62083363E+04 PBI LEAD IODIDE CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECTIONS. 112.033 KJ 108.904+/-4. KJ HF298=107.74 KJ REF=JANAF 1973 CP @ 6000 K 0.60% PbI tpis 91 G B 334.10447 4.77908801E+00 -6.13423042E-04 5.04852546E-07 -1.21025192E-10 8.86739199E-15 1.16616491E+04 6.57802286E+00 4.12154865E+00 2.24055372E-03 -4.90143238E-06 4.84068166E-09 -1.74299193E-12 1.18042403E+04 9.75337209E+00 1.30981049E+04 PBI2 LEAD DIIODIDE 2 1 306.E-113 178,49,177 GURVICH 1991 -5.434 KJ -10.253+/-5. KJ HF298=-3.18 KJ REF=JANAF 1973 CP @ 400 K 0.11% PbI2 tpis 91 G B 461.00894 6.95171958E+00 5.13521190E-05 -2.05634944E-08 3.56191178E-12 -2.23741341E-16 -3.31710200E+03 2.76237665E+00 6.05113168E+00 5.47268122E-03 -1.22876373E-05 1.21318468E-08 -4.38217601E-12 -3.19383480E+03 6.74835176E+00 -1.23310093E+03 PBI3 LEAD TRIIODIDE 3 2 26.E-111 170(2),160,80,60(2) GURVICH + MCBRIDE'S CORRECT. . 27.35 KJ 21.755+/-80 KJ CP @ 400 K 0.12% PbI3 tpis 91 G B 587.91341 9.92779040E+00 7.68212140E-05 -3.07661461E-08 5.32960773E-12 -3.34797849E-16 -3.60146434E+02 -7.12646213E+00 8.56169127E+00 8.33054851E-03 -1.87515559E-05 1.85434528E-08 -6.70529633E-12 -1.74186170E+02 -1.08625004E+00 2.61655973E+03 PBI4 TERAIODO LEAD 12 1 86.E-111 170(3),140,50(3), 40(2) GURVICH 1991 -35.485 KJ -41.281+/-80. KJ HF298=-224.47 KJ REF=JANAF 1973 CP @ 400 K 0.11% PbI4 tpis 91 G B 714.81788 1.29129326E+01 9.26271909E-05 -3.70961452E-08 6.42613508E-12 -4.03679383E-16 -8.82855657E+03 -1.78594578E+01 1.12667107E+01 1.00373100E-02 -2.25910309E-05 2.23388514E-08 -8.07735499E-12 -8.60441382E+03 -1.05803790E+01 -4.95837506E+03 PBO LEAD OXIDE CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECTIONS. 70.385 KJ 68.187+/-4.5 KJ HF298=70.29 KJ REF=JANAF 1971 CP @ 2400 K 0.27% PbO tpis 91 G B 223.19940 3.74571756E+00 1.33518192E-03 -8.10893018E-07 2.07121667E-10 -1.53836080E-14 7.01602960E+03 7.13168301E+00 2.85133114E+00 5.17778949E-03 -6.43570894E-06 3.48236131E-09 -6.14028475E-13 7.16496994E+03 1.13376006E+01 8.19496374E+03 PBO2 LEAD DIOXIDE 2 1 20.2 695,670,200(2) GURVICH 1991 . 139.452 KJ 136.153+/-100. KJ CP 1200 K 0.14% PbO2 tpis 91 G B 239.19880 6.94193300E+00 5.82749417E-04 -2.30857663E-07 3.97035999E-11 -2.48173068E-15 1.41387466E+04 -8.65827135E+00 2.99335677E+00 1.80665365E-02 -3.11442238E-05 2.53517658E-08 -7.93638862E-12 1.49086505E+04 1.01365456E+01 1.63753166E+04 PBS LEAD SULFIDE CALC. FROM ORIGINAL TABLES GURVITCH 1991 WITH B. MCBRIDE'S CORRECTIONS. 129.797 KJ 127.945+/-1.5 KJ HF298=131.8 KJ REF=JANAF 1973 CP @ 2300 K 0.25% PbS tpis 91 G B 239.26600 3.89380257E+00 1.22928158E-03 -8.24356293E-07 2.27321235E-10 -1.79568342E-14 1.42107593E+04 7.78220190E+00 2.94557080E+00 7.91150277E-03 -1.62640747E-05 1.52039470E-08 -5.28885362E-12 1.42744762E+04 1.16955085E+01 1.53881964E+04 PBS2 LEAD DISULFIDE 2 1 58.8 415,400,110(2) GURVICH 1991 . 245.722 KJ 244.049+/-10. KJ CP @ 400 K 0.24% PbS2 tpis 91 G B 271.33200 7.27167091E+00 2.41481526E-04 -9.63891316E-08 1.66603078E-11 -1.04497984E-15 2.71195711E+04 -7.22166521E+00 4.14428219E+00 1.75558694E-02 -3.70831339E-05 3.51874702E-08 -1.23721092E-11 2.76001912E+04 6.92971803E+00 2.93521813E+04 S(S) REFERENCE ELEMENT DATA FROM GURVICH 1989 0. KJ H @ 200 K & 388 K 0.0325% S(a) tpis 89 C B 32.06600 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.71369513E-01 1.53373501E-02 -3.35441107E-05 2.89249499E-08 0.00000000E+00 -5.53213850E+02 -1.59624498E+00 0.00000000E+00 S(b) tpis 89 C B 32.06600 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.08033146E+00 2.44137555E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.85306695E+02 -8.60715486E+00 0.00000000E+00 S(LIQUID) OLD JANAF DATA. FOR NEWER DATA FROM GURVICH 89 SEE THE NASA 9 TERM POLYNOMIAL DATABASE AT HTTP://CEA.GRC.NASA.GOV S(L) REF ELEMENT J 9/77 L A 32.0660 0.33906200E+01 0.71182514E-03 -0.39087832E-06 0.87327456E-10 -0.68755181E-14 -0.63358440E+03 -0.14788307E+02 -0.38449885E+02 0.25707392E+00 -0.55555365E-03 0.51325813E-06 -0.17253650E-09 0.42933552E+04 0.16753043E+03 0.00000000E+00 S JANAF 276.98+/-0.25 KJ S J 9/82 G B 32.06600 2.87936498E+00 -5.11050388E-04 2.53806719E-07 -4.45455458E-11 2.66717362E-15 3.25013791E+04 3.98140647E+00 2.31725616E+00 4.78018342E-03 -1.42082674E-05 1.56569538E-08 -5.96588299E-12 3.25068976E+04 6.06242434E+00 3.33128471E+04 SCL 1 0(2),400(2),25000(4) 0.2406 536 2.08 0.00126 JANAF 156.46+/-16.7 KJ SCL J 6/78 G C 67.51870 4.59472600E+00 -5.97717860E-05 4.52264950E-08 -9.37184350E-12 8.07357270E-16 1.74524260E+04 2.37985153E+00 3.70558800E+00 5.27186230E-03 -1.13718200E-05 1.04978270E-08 -3.53184080E-12 1.75611590E+04 6.27945123E+00 1.88189067E+04 SCL2 2 0(1),25810(1),29762(1) 5.8026 29.1706 34.9733 528,525,205 JANAF -17.57+/-3.3 KJ SCL2 J 6/78 G B 102.97140 6.62714620E+00 4.27470190E-04 -1.88168810E-07 3.57611550E-11 -2.38494000E-15 -4.20002190E+03 -4.23237025E+00 3.59663710E+00 1.43271930E-02 -2.51991970E-05 2.05728820E-08 -6.39769080E-12 -3.63758370E+03 1.00605557E+01 -2.11344531E+03 SF 1 0(2),398(2),24991(2),25601(2) 0.55427 830 4.7 0.0042 JANAF 12.97+/-6.3 KJ SF J 6/76 G C 51.06440 4.36908850E+00 1.92044240E-04 -6.66303650E-08 1.24485900E-11 -7.65374940E-16 2.20185260E+02 2.07596854E+00 3.42081750E+00 4.55111980E-03 -7.93725640E-06 6.50047110E-09 -2.02896650E-12 3.96095030E+02 6.54700574E+00 1.56005789E+03 SF2 2 1 3.1377 9.1367 12.2744 840,809,357 JANAF -296.646+/-16.7 KJ SF2 J 6/76 G C 70.06281 6.11941960E+00 1.00514240E-03 -4.46533130E-07 8.76240100E-11 -6.32365120E-15 -3.77142410E+04 -4.55717403E+00 2.41030560E+00 1.55901210E-02 -2.31780180E-05 1.65834970E-08 -4.64657610E-12 -3.69163730E+04 1.35066804E+01 -3.56790061E+04 SF3 2 0(2),25000(2) 5.8076 17.0895 22.8971 850,725,550,450,350,300 JANAF -503.03+/-33.5 KJ SF3 J 6/77 G C 89.06121 8.80768970E+00 1.36716760E-03 -6.08083330E-07 1.18830220E-10 -8.44709150E-15 -6.34404940E+04 -1.67648869E+01 1.87777280E+00 3.12340350E-02 -5.15713790E-05 4.02473220E-08 -1.21105940E-11 -6.20679390E+04 1.63694361E+01 -6.05016370E+04 SF4 2 1 12.5525 20.5464 26.0707 891.5,867,728, 558.4,532.5,475,353,233,228 JANAF -763.162+/-20.9 KJ SF4 J 6/76 G B 108.05961 1.11243830E+01 2.14579940E-03 -9.54524440E-07 1.87461110E-10 -1.35359530E-14 -9.55816690E+04 -2.88756477E+01 1.28196450E+00 4.35698990E-02 -7.01251680E-05 5.36772440E-08 -1.59143560E-11 -9.35867010E+04 1.84198703E+01 -9.17889260E+04 SF5 PENTAFLUOROSULFUR 4 0(2),10000(2),20000(2),25000(2), 30000(2) 30.7102 21.4728 812(2),800,600,552(2),550(2),450,400, 350(2) JANAF -908.447+/-15.1 KJ SF5 J 12/77 G C 127.05802 1.36105630E+01 2.65231300E-03 -1.16914630E-06 2.42451320E-10 -1.83147180E-14 -1.14002930E+05 -4.30151012E+01 -1.71476620E+00 6.87160080E-02 -1.14079330E-04 8.93363790E-08 -2.69404290E-11 -1.10961780E+05 3.02724678E+01 -1.09262883E+05 SF5BR 4 1 32.145 71.9835 892(2),848,694,621,597, 580(2),502,423(2),325,279,225(2) JANAF -972.8+/-59 KJ SF5BR J 12/77 G C 206.96202 0.16222709E+02 0.28929217E-02 -0.11443577E-05 0.19662531E-09 -0.12282470E-13 -0.12263690E+06 -0.54750256E+02 -0.19908752E+01 0.82938683E-01 -0.14215649E-03 0.11560301E-06 -0.36238714E-10 -0.11904847E+06 0.32112843E+02 -0.11700028E+06 SF5CL 4 1 30.9468 46.3888 909(2),855,707,625,602, 579(2),505,441(2),402,332,287(2) JANAF -1038.9+/-10.5 KJ SF5CL J 12/77 G B 162.51072 0.16068448E+02 0.30531997E-02 -0.12076664E-05 0.20749336E-09 -0.12960964E-13 -0.13058312E+06 -0.55651991E+02 -0.31561325E+01 0.87699695E-01 -0.15063852E-03 0.12275611E-06 -0.38552637E-10 -0.12680072E+06 0.36001021E+02 -0.12495024E+06 SF6 HEXAFLUOROSULFUR 24 1 30.8679 947.5(3),773.1, 641.7(2),615.3(3),525(3),347(3) JANAF -1220.473 +/-0.8 KJ SF6 J 6/76 G B 146.05642 1.51629500E+01 4.38423180E-03 -1.94863370E-06 3.82471960E-10 -2.76050500E-14 -1.52268010E+05 -5.44157194E+01 -3.83880880E+00 8.32217210E-02 -1.31816890E-04 9.96361540E-08 -2.92487670E-11 -1.48364770E+05 3.71611426E+01 -1.46791868E+05 SN 1 0(2),223(2) 0.7762 1220 7.75 0.0064 JANAF 263.6+/-105 KJ SN J 6/61 G C 46.07274 3.84939760E+00 7.27567880E-04 -2.93702030E-07 5.50136280E-11 -3.81235510E-15 3.04599620E+04 4.43127355E+00 3.94229710E+00 -2.00355150E-03 7.35346440E-06 -7.51685600E-09 2.55910980E-12 3.05639490E+04 4.58030805E+00 3.17016142E+04 SO 0(3) 6350(2) 10510(1) 38292(2) 38616(2) 41629(3) 42200(6) 0.72082 0.7119 0.70261 0.6067 0.6107 0.6164 0.502 0.5 1148.19 1148.19 1067.66 415.2 413.3 412.7 630.4 170 6.12 6.12 7.8 1.6 1.6 1.7 4.8 0 0.00574 0.00574 0.00635 0.0194 0.0194 0.0204 0.0062 JANAF 5.01+/-1.3 KJ SO J 6/77 G A 48.06540 4.01428730E+00 2.70228170E-04 8.28966670E-08 -3.43237410E-11 3.11214440E-15 -7.10519560E+02 3.49973505E+00 3.14902330E+00 1.18393470E-03 2.57406860E-06 -4.44434190E-09 1.87351590E-12 -4.04075710E+02 8.31987915E+00 6.02271219E+02 SOF2 THYONYL FLUORIDE 1 1 9.7369 10.0399 16.9332 1330,808.2,747,530.4,392.5,377.8 JANAF -543.92+/-105 KJ SOF2 J 6/72 G B 86.06221 8.08742120E+00 2.10957160E-03 -9.08669120E-07 1.73448340E-10 -1.22141580E-14 -6.82381590E+04 -1.38555915E+01 2.47490660E+00 2.09524260E-02 -2.41642770E-05 1.21203770E-08 -1.93387310E-12 -6.68976020E+04 1.41973405E+01 -6.54188894E+04 SO2 O-S-O 2 1 1.38 8.131 9.534 1361.76,1151.38,517.69 JANAF -296.842+/-0.21 KJ SO2 J 6/61 G B 64.06480 5.24513640E+00 1.97042040E-03 -8.03757690E-07 1.51499690E-10 -1.05580040E-14 -3.75582270E+04 -1.07404892E+00 3.26653380E+00 5.32379020E-03 6.84375520E-07 -5.28100470E-09 2.55904540E-12 -3.69081480E+04 9.66465108E+00 -3.57007867E+04 SO2CLF SULFURYL CHLORIDE FLUORIDE 1 1 16.4743 29.0842 29.3031 1467,1228,824,629,510,474,423,308,300 JANAF -556.5+/-21 KJ SO2CLF J 6/71 G B 118.51590 1.01182860E+01 3.14889940E-03 -1.34715140E-06 2.55803100E-10 -1.79382560E-14 -7.05092910E+04 -2.31278508E+01 2.98175280E+00 2.64491670E-02 -2.92001820E-05 1.39576110E-08 -2.03044870E-12 -6.87614970E+04 1.27316812E+01 -6.69282620E+04 SO2CL2 SULFURYL CHLORIDE 2 1 24.052 36.0706 43.8672 1434,1205,586,577,406,388,363,209,208 JANAF -354.80+/-2.1 KJ SO2CL2 J 6/71 G B 134.97020 1.05509370E+01 2.67343010E-03 -1.14282300E-06 2.16862000E-10 -1.51991510E-14 -4.62950560E+04 -2.43078570E+01 4.38516770E+00 2.32121570E-02 -2.65321120E-05 1.34999230E-08 -2.28192810E-12 -4.48029740E+04 6.57867880E+00 -4.26726368E+04 SO2F2 SULFURYL FLUORIDE 2 1 16.3467 16.5727 16.5756 1502,1269,885,848,553,544,539,388,384 JANAF -758.559+/-8.4 KJ SO2F2 J 6/71 G B 102.06161 9.60788850E+00 3.71110260E-03 -1.58991140E-06 3.02324640E-10 -2.12285770E-14 -9.47547680E+04 -2.28489419E+01 1.73246800E+00 2.85017600E-02 -2.94537980E-05 1.24013000E-08 -1.17155330E-12 -9.27813930E+04 1.69484101E+01 -9.12343116E+04 SO3 6 1 16.2987 8.1493 1391,1068,529,495 JANAF -395.765+/-0.71 KJ SO3 J 9/65 G B 80.06420 7.07573760E+00 3.17633870E-03 -1.35357600E-06 2.56309120E-10 -1.79360440E-14 -5.02113760E+04 -1.11875176E+01 2.57803850E+00 1.45563350E-02 -9.17641730E-06 -7.92030220E-10 1.97094730E-12 -4.89317530E+04 1.22651384E+01 -4.75978348E+04 S2 0(3) 4700(2) 8500(1) 21855(6) 0.2946 0.2923 0.29 0.2284 724.67 702.35 700.87 488.6 2.836 3.09 3.47 2.63 0.00157 0.0017 0.0016 0.0014 JANAF 128.60+/-0.3 KJ S2 J 9/77 G A 64.13200 3.98860690E+00 5.57750510E-04 -5.01892780E-08 -1.54703190E-11 2.66617710E-15 1.41980150E+04 4.49119159E+00 2.85857540E+00 5.17583550E-03 -6.54934340E-06 3.39986430E-09 -4.01567660E-13 1.44124020E+04 9.89127849E+00 1.54434020E+04 S2CL (S-S-CL) 1 0(2),23000(2),26000(2),30000(2) 5.0613 26.8624 31.9237 550,500,200 JANAF 78.6+/-8.4 KJ S2CL J 6/78 G C 99.58470 6.62294250E+00 4.37477870E-04 -1.94304060E-07 3.66970150E-11 -2.30912150E-15 7.36474510E+03 -2.94188157E+00 3.62917020E+00 1.41777000E-02 -2.49191780E-05 2.03331190E-08 -6.32030790E-12 7.91952490E+03 1.11746042E+01 9.44875520E+03 S2CL2 (CL-S-S-CL) 2 68.8282 60.6645 15.2331 5.487 -3917. -490. CM-1 JANAF -4.0 KCAL S2CL2 L 4/93 G B 135.03740 9.46841020E+00 1.12186352E-03 -6.92784280E-07 1.38654463E-10 -9.29397839E-15 -5.05019524E+03 -1.52950441E+01 3.47905708E+00 3.25370028E-02 -6.63904620E-05 6.21124845E-08 -2.17112325E-11 -4.02225567E+03 1.22791824E+01 -2.01286666E+03 S2F2 THIOTHIONYL FLUORIDE S-S-F2 1 0(1),34000(1) 10.2965 21.0146 27.5332 760.5,718.5,692.3,411.2,330,274 JANAF -401.413+/-41.8 KJ S2F2 (SSF2) J 6/76 G B 102.11681 8.82958920E+00 1.34072340E-03 -5.96153210E-07 1.16854000E-10 -8.40610860E-15 -5.12234920E+04 -1.60942430E+01 1.92539690E+00 3.10520790E-02 -5.11986690E-05 3.98812160E-08 -1.19774150E-11 -4.98547610E+04 1.69255960E+01 -4.82791800E+04 S2F2 FLUORODISULFANE FS-SF 7.3579 30.4921 32.6808 717,680.8, 614.6,319.8,301,182.5 JANAF -336.435+/-41.6 KJ FS2F J 6/76 G B 102.11681 9.03087760E+00 1.11307760E-03 -4.96295140E-07 9.76154130E-11 -7.05574520E-15 -4.34215640E+04 -1.69373960E+01 2.84494960E+00 2.82028400E-02 -4.73576220E-05 3.73947520E-08 -1.13467000E-11 -4.22164310E+04 1.25369140E+01 -4.04641320E+04 S2F10 8 1 61.4204 119.3402 15.354 938,913,860(2),826(2),728(2),690,684,642,634(2),624(2),571, 544(2),509(2),425(2),410(2),247,188(2),150(2) JANAF -2064.386+/-29.3 KJ S2F10 J 12/77 G B 254.11603 0.28671327E+02 0.57615941E-02 -0.24727206E-05 0.44061086E-09 -0.28058011E-13 -0.25862467E+06 -0.12091379E+03 -0.67788927E+01 0.15100498E+00 -0.24103120E-03 0.18355215E-06 -0.54374282E-10 -0.25118529E+06 0.50552882E+02 -0.24828715E+06 S2O S-S-O 1 1 2.0209 16.6326 18.6536 1165, 679,388 JANAF -56.48+/-33.5 KJ S2O J 9/65 G B 80.13140 5.90375240E+00 1.23699750E-03 -5.45707900E-07 1.06598420E-10 -7.66882430E-15 -8.77520900E+03 -2.26999836E+00 2.84142570E+00 1.21884100E-02 -1.60002410E-05 1.03092890E-08 -2.64491200E-12 -8.06030150E+03 1.29180736E+01 -6.79363039E+03 S8 8 1 2.36042 1.28594 475(3),471(2),437(2),411, 248(2),243,218,191(2),152(2),56(2) JANAF 100.42+/-0.63 KJ S8 J 9/77 G B 256.52800 2.07249521E+01 1.34686111E-03 -5.37225946E-07 9.28122853E-11 -5.81951340E-15 5.53344324E+03 -6.74805287E+01 4.19700496E+00 9.15503597E-02 -1.91263611E-04 1.80177196E-07 -6.30393695E-11 8.12071691E+03 7.58043917E+00 1.20776811E+04 SI SILICON REFERENCE ELEMENT GURVICH 1991 0. KJ Si(cr) RUS 91 S B 28.08550 1.75547382E+00 3.17285497E-03 -2.78236402E-06 1.26458065E-09 -2.17128464E-13 -6.28657363E+02 -8.55341177E+00 -1.29176912E-01 1.47203139E-02 -2.76510160E-05 2.41878251E-08 -7.93452912E-12 -4.15516417E+02 -3.59570008E-01 0.00000000E+00 Si(L) RUS 91 L B 28.08550 3.27138941E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.88286795E+03 -1.32665477E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 SIC SILICON CARBIDE JANAF SiC(b) J 3/67 S B 40.09650 3.79748090E+00 3.18728860E-03 -1.45023340E-06 3.15497440E-10 -2.61589910E-14 -1.02919370E+04 -2.10677910E+01 -2.47159070E+00 3.06937830E-02 -4.92630850E-05 3.86263890E-08 -1.17616210E-11 -9.06912600E+03 8.80092140E+00 -8.80624423E+03 SICL3 TRICHLOROSILYL RADICAL 3 2 64.6554 33.7539 582(2),470,254,176(2) JANAF 1977 HO & MELIUS JPC 94,(1990),5120 -317.98+/-6.6 KJ HF298=-390.37 KJ REF=JANAF 1977 SiCL3 TT 8/03 G B 134.44360 9.35946310E+00 7.38348380E-04 -3.29940490E-07 6.49899730E-11 -4.70232410E-15 -4.12236020E+04 -1.56480110E+01 4.26270270E+00 2.40508690E-02 -4.21848820E-05 3.43739300E-08 -1.06744620E-11 -4.02747388E+04 8.40523855E+00 -3.82444593E+04 SICL4 TETRACHLOROSILANE 12 1 63.8879 620(3),435, 220(3),149(2) JANAF 1970; ERENCE COMPOUND TAKEN BY HO & MELIUS JPC 94 (1990),5123 -660.57 KJ -662.75+/-4.2 KJ SiCL4 J 12/70 G B 169.89630 1.20896550E+01 1.01907350E-03 -4.41678650E-07 8.44815730E-11 -5.94915800E-15 -8.35902500E+04 -2.99269336E+01 6.10400100E+00 2.49331140E-02 -3.67032630E-05 2.44487480E-08 -6.03701550E-12 -8.23592730E+04 -9.76400498E-01 -7.97099719E+04 SIF2 DIFLUOROSILICON 2 1 2.8256083 9.3347931 12.160355 343,843,855 JACOX HO & MELIUS JPC 94,(1990),5120 149.67 KCAL -149.86+/-4. KCAL CP @ 6000 K 0.17% SiF2 T 8/03 G B 66.08231 6.19390519E+00 8.33925041E-04 -3.28508545E-07 5.62901775E-11 -3.50955198E-15 -7.74832375E+04 -5.09916171E+00 2.97179653E+00 1.12488760E-02 -1.21015308E-05 4.86338012E-09 -2.30419482E-13 -7.67006540E+04 1.10843008E+01 -7.54120495E+04 SIF3 TRIFLUOROSILICON RADICAL 3 2 20.422257 11.219989 290(2),406,834,954(2) JACOX WEBBOOK 2003 HO & MELIUS JPC 94,(1990),5120 -236.73 KCAL -237.42+/-1.9 KCAL CP @ 1300 K 0.22% SiF3 T 8/03 G B 85.08071 8.53373721E+00 1.51373466E-03 -5.95570184E-07 1.01971950E-10 -6.35433845E-15 -1.22404807E+05 -1.58446010E+01 2.73118713E+00 2.17689381E-02 -2.75719554E-05 1.60951524E-08 -3.47580296E-12 -1.21042135E+05 1.30072861E+01 -1.19473701E+05 SIF4 TETAFLUOROSILICON 12 1 20.395102 268(2), 389(3),800,1032(3). SHIMANOUCHI (WEBBOOK) HO & MELIUS JPC 94,(1990),5120 -384.78 KCAL -385.99+/-1 KCAL CP @ 1300 K 0.27% SIF4 T 8/03 G B 104.07911 1.07428193E+01 2.32397079E-03 -9.12894519E-07 1.56145418E-10 -9.72346468E-15 -1.98002728E+05 -2.89723090E+01 2.32194412E+00 3.25987937E-02 -4.37937019E-05 2.84077065E-08 -7.23442490E-12 -1.96043612E+05 1.27516051E+01 -1.94236601E+05 SIHCL3 TRICHLOROSILANE 3 1 64.4220 34.3279 2261, 811(2),600(2),499,254,176(2) HO & MELIUS JPC 94, (1990),5120 -490.11+/-4.2 KJ HF298=496.22 KJ REF=JANAF 1976 SiHCL3 TT 8/03 G B 135.45154 9.93356350E+00 3.24812200E-03 -1.37871710E-06 2.62660730E-10 -1.85748860E-14 -5.69608490E+04 -2.04720585E+01 2.67420420E+00 3.43803850E-02 -5.49538560E-05 4.31033320E-08 -1.31570120E-11 -5.54917230E+04 1.43335095E+01 -5.89467880E+04 SIHF3 TRIFLUOROSILANE 3 1 20.337374 11.689916 306(2),425,844(2),858,998(2),2316 SHIMANOUCHI (WEBBOOK) HO & MELIUS JPC 94,(1990),5120 286.96 KCAL -288.64 +/-1.3 KCAL CP @ 1300 K 0.34% SIHF3 T 8/03 G B 86.08865 9.16502323E+00 3.75614479E-03 -1.43309291E-06 2.40660850E-10 -1.48026591E-14 -1.48632262E+05 -2.10748370E+01 1.96239441E+00 2.53209108E-02 -2.32513149E-05 6.98460431E-09 6.97338685E-13 -1.46767690E+05 1.55974888E+01 -1.45248458E+05 SIH3 SILYL RADICAL 3 2 0.36E-117 1999(2),1995,996, 925(2) GURVICH 1979 HO & MELIUS JPC 94(1990),5120 198.45+/-4.2 KJ HF298=209.38 KJ REF=GURVICH SiH3 TT 8/03 G B 31.10932 4.12703760E+00 6.18388660E-03 -2.61220960E-06 4.95796950E-10 -3.49605200E-14 1.24968010E+04 1.51808423E-01 3.05068070E+00 3.31032830E-03 1.10939970E-05 -1.44834900E-08 5.18803540E-12 1.31414240E+04 7.29482068E+00 2.38675610E+04 SIH4 SILANE 12 1 0.9784 2189(3),2187,972(2),913(3) JANAF 1976 43.92 KJ 34.31+/-2. KJ HF298=34.27 KJ REF=HO& MELIUS JPC 94,(1990),5120 SiH4 J 6/76 G B 32.11726 4.20920380E+00 9.08226280E-03 -3.79053960E-06 7.13698880E-10 -5.00462860E-14 2.13446270E+03 -2.72768704E+00 1.59226390E+00 1.28410930E-02 -1.94562780E-06 -4.31063720E-09 1.98748800E-12 3.10559420E+03 1.18336025E+01 4.12630413E+03 SIO2 QUARZ JANAF -910.857 +/- 1.7 KJ SiO2(Lqz) J 6/67 S B 60.08430 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.58511380E-01 3.05773989E-02 -4.00861855E-05 2.16194849E-08 -6.17249042E-13 -1.10371483E+05 1.78384529E+00 -1.09550292E+05 SiO2(hqz) J 6/67 S B 60.08430 7.23537106E+00 7.61842227E-04 4.89502294E-07 -2.35754591E-10 4.20839131E-14 -1.11823834E+05 -3.69642796E+01 7.11787621E+00 1.13819527E-03 3.69734234E-08 0.00000000E+00 0.00000000E+00 -1.11794194E+05 -3.63708064E+01 -1.09550292E+05 SiO2(L) J 6/67 L B 60.08430 1.03160657E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.14600563E+05 -5.76266603E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.09550292E+05 SIS2 SILICON DISULFIDE DATA FROM BARIN DATABASE 1989 -213.384 KJ SiS2 Solid B /89 S C 92.21750 8.40271418E+00 3.13408157E-03 -2.30381538E-06 1.32114291E-09 -2.82789755E-13 -2.82649031E+04 -3.89938340E+01 8.91436638E+00 1.35634414E-03 2.22767520E-09 -3.02264623E-12 1.41797358E-15 -2.83821677E+04 -4.15331497E+01 -2.56640500E+04 SiS2 Liquid B /89 L C 92.21750 1.20789350E+01 -2.42499074E-06 8.45243131E-10 0.00000000E+00 0.00000000E+00 -3.04270857E+04 -6.17829516E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.56640500E+04 SI2N2O SILICON OXYNITRIDE FEGLEY COMM. AM. CERAM. SOC. 1981 C124-C126 -947.71 KJ Si2N2O(s) L 1/84 S B 100.18388 1.18490230E+01 2.42446810E-03 3.65292350E-07 -4.25788290E-10 8.62759300E-14 -1.18214940E+05 -6.42500920E+01 -4.12268540E+00 5.41728140E-02 -4.23929300E-05 -1.07245950E-08 1.73668580E-11 -1.14746000E+05 1.48221580E+01 -1.13982840E+05 SI3N4 SILICON NITRIDE JANAF -744.752 +/- 29.3 KJ Si3N4(a) J 3/67 S B 140.28346 2.79817450E+00 2.79750180E-02 -1.50205780E-05 3.58722880E-09 -3.17769690E-13 -9.10172410E+04 -8.92688190E+00 7.16356800E+00 1.90071110E-02 -1.14693330E-05 7.06659150E-09 -2.74586400E-12 -9.24666510E+04 -3.24424310E+01 -8.95746895E+04 SNCL4 TETRACHLOROSTANUM 12 1 82.3568 104(2),134(3), 366,403(3) ALLENDORF & MELIUS JPC 109,(2005),4939. -114.4+/-1 KCAL HF298=114.36 KCAL REF=GURVICH 91 CP @ 400 K 0.31% SnCL4 A 6/05 G B 260.52080 1.25468107E+01 4.79645391E-04 -1.91534394E-07 3.31148945E-11 -2.07745631E-15 -6.14347051E+04 -2.80448484E+01 6.07625961E+00 3.67563794E-02 -7.83942220E-05 7.48718751E-08 -2.64443330E-11 -6.04561975E+04 1.14105530E+00 -5.75679866E+04 SNH3 TRIHYDROSTANUM RADICAL 3 2 1.318462 0.82007 628.2,688.2(2),1758,1770.2(2) ALLENDORF & MELIUS JPC A 109,(2005),4939 . 61.7+/-1 KCAL CP @ 1300 K 0.57% SnH3 A 6/03 G B 121.73382 5.74268626E+00 4.17438755E-03 -1.59271756E-06 2.67398805E-10 -1.64420757E-14 2.88099739E+04 -5.79999417E+00 2.51665233E+00 1.19692102E-02 -8.98742665E-06 4.28077808E-09 -1.20390097E-12 2.98376466E+04 1.13462623E+01 3.10484683E+04 SNH4 TETRAHYDROSTANUM 12 1 1.30953 677.4(3), 730(2),1797(3),1811 ALLENDORF & MELIUS JPC A 109, (2005),4939 WAGMAN (CODATA) . 38.9+/-1 KCAL 39.0 +/-0.5 KCAL CP @ 1300 K 0.62% SnH4 A 6/05 G B 122.74176 6.87731163E+00 6.00435553E-03 -2.29126546E-06 3.84721086E-10 -2.36582342E-14 1.67360992E+04 -1.45555411E+01 1.45448972E+00 1.97331667E-02 -1.50202098E-05 5.71807525E-09 -9.34057366E-13 1.83862382E+04 1.39894617E+01 1.95751283E+04 XE C.E. MOORE "ATOMIC ENERGY LEVELS" NSRDS-NBS 34 AND NSRDS- NBS 35 1970. 1000 K 0.0 CP=0.00% @ Xe REF ELEMENT G 8/02 G B 131.29300 2.50024132E+00 -4.69629643E-07 2.96003016E-10 -7.40582264E-14 6.36893090E-18 -7.45462928E+02 6.16312017E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 6.16444240E+00 0.00000000E+00 XE+ MOORE NSRDS-NBS 35 1971; GORDON NASA/TP 1999-208523 1176.552 KJ 1170.355 KJ HF298=1176.543+/-5.9E-3 KJ REF=ATCT A CP @ 1300 K 0.17% Xe+ g 3/97 G A 131.28945 2.59103639E+00 -1.66257715E-04 8.73848934E-08 -1.27035729E-11 5.69694480E-16 1.40726554E+05 7.04851028E+00 2.50007882E+00 -6.54502970E-07 1.93487417E-09 -2.42814950E-12 1.09865650E-15 1.40760519E+05 7.55038739E+00 1.41505901E+05 ZN REFERENCE ELEMENT FROM ORIGINAL VALUES COX ET AL CODATA 1989 P.221 CP @ 200 K 0.07 % Zn(cr) REF ELEMENT coda 89 S B 65.39000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.85068929E+00 9.17791410E-03 -2.61047009E-05 3.38568767E-08 -1.39430709E-11 -7.89403133E+02 -7.38526333E+00 0.00000000E+00 Zn(L) coda 89 L B 65.39000 3.77653043E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.31695298E+02 -1.56708437E+01 3.77653043E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.31695298E+02 -1.56708437E+01 0.00000000E+00 ZNCL2(G) ZINC CHLORIDE CALCULATED BY ICHSAN BARIN TO 2000 K AND EXTRAPOLATED USING WILHOIT'S POLYNOMIALS TO 5000 K -256.684 KJ CP @ 900 K 0.65% @ 1900 K 0.37% ZnCl2 T 2/03 G C 136.29540 7.61145422E+00 -3.15964547E-04 2.06215336E-07 -5.29364361E-11 4.50903014E-15 -3.43210793E+04 -1.02719919E+01 3.85545098E+00 1.83777322E-02 -3.71779377E-05 3.42343110E-08 -1.18362789E-11 -3.36541943E+04 7.20305359E+00 -3.19542583E+04 ZNSO4 ZINC SULFATE (S) FROM ORIGINAL VALUES JANAF 1979 -234.26+/-0.25 KCAL CP @ 700 K 0.008% ZnSO4(a) j 3/79 S B 161.45360 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.38344657E+00 8.73784284E-02 -2.28793506E-04 3.46079600E-07 -2.01391250E-10 -1.19922252E+05 2.63494711E+00 -1.17883536E+05 ZnSO4(a') j 3/79 S B 161.45360 1.59277011E+01 1.15160104E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.22619432E+05 -7.81072009E+01 1.60863189E+01 -1.48907178E-04 2.09558771E-06 -1.11418108E-09 1.60483859E-13 -1.22579876E+05 -7.86189063E+01 -1.17883536E+05 ZnSO4(b) j 3/79 S B 161.45360 1.74616183E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.21136788E+05 -8.51421182E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.17883536E+05