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