!Notes: !SPECIES LIST TO DESCRIBE Tetramethyltin (Sn(CH3)4; TMT) OXIDATION OR PYROLYSIS !v1.0_20050406 ! !This file is formatted for use with the CHEMKIN EQUIL software (versions 3.7b !and earlier; see www.reactiondesign.com for more information). !Valid temperature range of polynomial fits: 298 - 3000 K ! !All heats of formation are given in kcal/mol. Entropies are given in !cal/mol/K ! !USES: This file provides thermodynamic data suitable for modeling the gas-phase !oxidation of TMT, CVD from TMT+O2 mixtures (with or without H2O), and thermal !decomposition (pyrolysis) in the absence of O2. However, they do not include !species needed to model NOx formation. Effects of additives other than H2O also !are not included. ! !Note that in the case of tin-containing compounds, the species list does not !include compounds that are highly unlikely to form under typical (oxidizing) !CVD conditions. For example, no compounds containing Sn-H bonds are !included. In addition, the only oxidized tin compounds that are included in the !file are SnO, SnO2, and various tin hydroxides. !The non-tin-containing species represent the primary molecules needed to !describe the oxidation of the hydrocarbon fragments of TMT. Higher !hydrocarbons (containing 3 or more carbon atoms) are for the most part not !included, again because they are unlikely to form in significant quantities !under CVD conditions. However, C3H6, C3H8, C4H10, C4H8-1, C4H8-2, and C6H6 are !included as possible stable products, some of which have been observed !experimentally. ! ELEMENTS H O C N Sn END SPECIES N2 H H2 O O2 OH H2O HOO HOOH CH4 CH3 CH2 CH C CH3OH CH3OO CH3OOH CH3O H2CO H2COH HCO CO2 CO C2H6 C2H5 C2H4 C2H3 HCCH C2H C2 HCCO C2O CH2CO HCCOH H2CCOH HCCHOH H2CCHO CH3CO CH3CHO OCHCHO C2H5OO HCCCH H2CCCH C3H4c H2CCCH2 H3CCCH CH2CHCH2 CH3CCH2 CH3CHCH C3H6 CH3CHCH3 CH3CH2CH2 C3H8 CH2CHCHO H2CCCO nC4H10 iC4H10 C4H9 C4H8-1 C4H8-2 C6H6 Sn(CH3)4 Sn(CH3)3 Sn(CH3)2 SnCH3 Sn(CH3)3OH Sn SnO SnO2 END THERMO Sn(CH3)3OH 22305H 10C 3O 1Sn 1G 300.000 3000.000 1000.00 0 1 0.10650142E+02 0.34934931E-01-0.16793098E-04 0.39335206E-08-0.36413029E-12 2 -0.35454564E+05-0.18272632E+02 0.46064868E+01 0.62360602E-01-0.64399207E-04 3 0.41043347E-07-0.11249863E-10-0.34355351E+05 0.10204333E+02 4 ! ! Comments for Sn(CH3)3OH: ! ! delH(298.15 K) = -61.0 ! S^o(298.15 K) = 104.36 ! ! ! SnO2 071703Sn 1O 2 G 298.150 3098.150 1098.15 1 0.62798490E+01 0.19202975E-02-0.12171245E-05 0.34959208E-09-0.37636121E-13 2 0.27131252E+04-0.53201088E+01 0.37943841E+01 0.11740668E-01-0.15678894E-04 3 0.97651631E-08-0.23259547E-11 0.32127548E+04 0.66929339E+01 4 ! ! Comments for SnO2: ! ! delH(298.15 K) = 9.4 ! S^o(298.15 K) = 62.0315 ! !Reference: I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf "Ab initiopredictions for thermochemical parameters for tin-oxygen compounds," J.Phys. Chem. A., 107, 5122 (2003). ! SnO 071703Sn 1O 1 G 298.150 3098.150 1098.15 1 0.38858076E+01 0.93888630E-03-0.58194710E-06 0.16428772E-09-0.17448511E-13 2 0.30447969E+04 0.53847133E+01 0.27409257E+01 0.52335463E-02-0.66181433E-05 3 0.39319405E-08-0.89866737E-12 0.32887440E+04 0.10981136E+02 4 ! ! Comments for SnO: ! ! delH(298.15 K) = 8.5 ! S^o(298.15 K) = 55.4841 ! !Reference: I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf "Ab initiopredictions for thermochemical parameters for tin-oxygen compounds," J.Phys. Chem. A., 107, 5122 (2003). ! ! Sn 52404Sn 1 0 0 0G 300.000 3000.000 1000.00 0 1 0.25002636E+01 0.59111379E-16-0.57460282E-19 0.22686620E-22-0.30993637E-26 2 0.35482458E+05 0.70893628E+01 0.25002636E+01-0.21973164E-16 0.39421548E-19 3 -0.28492026E-22 0.68741088E-26 0.35482458E+05 0.70893628E+01 4 ! ! Comments for Sn TRIPLET: ! ! delH(298.15 K) = 72.0 ! S^o(298.15 K) = 42.39 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! Sn(CH3)4 52404H 12C 4Sn 1 0G 300.000 3000.000 1000.00 0 1 0.67154717E+01 0.44775318E-01-0.22040743E-04 0.52644763E-08-0.49523403E-12 2 -0.63117004E+04 0.84973684E+00 0.35685239E+01 0.58397882E-01-0.45045253E-04 3 0.22993597E-07-0.56954606E-11-0.57000993E+04 0.15858123E+02 4 ! ! Comments for Sn(CH3)4: ! ! delH(298.15 K) = -4.9 ! S^o(298.15 K) = 102.91 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! Sn(CH3)3 52404H 9C 3Sn 1 0G 300.000 3000.000 1000.00 0 1 0.54883292E+01 0.33262449E-01-0.16332456E-04 0.38926507E-08-0.36551945E-12 2 0.12596985E+05 0.59562255E+01 0.31681465E+01 0.43458576E-01-0.33713634E-04 3 0.17347357E-07-0.43149917E-11 0.13039048E+05 0.16980408E+02 4 ! ! Comments for Sn(CH3)3: ! ! delH(298.15 K) = 31.0 ! S^o(298.15 K) = 92.66 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! Sn(CH3)2 52404H 6C 2Sn 1 0G 300.000 3000.000 1000.00 0 1 0.45072267E+01 0.21523974E-01-0.10522778E-04 0.24967816E-08-0.23344049E-12 2 0.16041655E+05 0.87486797E+01 0.38359334E+01 0.25190385E-01-0.17947866E-04 3 0.90328952E-08-0.23395849E-11 0.16141973E+05 0.11779773E+02 4 ! ! Comments for Sn(CH3)2 SINGLET: ! ! delH(298.15 K) = 36.2 ! S^o(298.15 K) = 80.33 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! SnCH3 52404H 3C 1Sn 1 0G 300.000 3000.000 1000.00 0 1 0.35349949E+01 0.10373605E-01-0.50329350E-05 0.11854011E-08-0.11007011E-12 2 0.27748493E+05 0.98859907E+01 0.29016630E+01 0.13939035E-01-0.12319308E-04 3 0.75951847E-08-0.21655788E-11 0.27836556E+05 0.12715932E+02 4 ! ! Comments for SnCH3 DOUBLET: ! ! delH(298.15 K) = 58.1 ! S^o(298.15 K) = 65.41 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! C 110203C 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.85419288E+05 0.36615742E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.85419288E+05 0.36615742E+01 4 ! ! Comments for C 3P: ! ! delH(298.15 K) = 171.2 ! S^o(298.15 K) = 35.58 ! !Reference: Melius, C. F.; unpublished data. ! ! CH 21205H 1C 1 0 0G 300.000 4000.000 1000.00 0 1 0.27015852E+01 0.16603914E-02-0.66078879E-06 0.12509714E-09-0.91947917E-14 2 0.70248325E+05 0.55891871E+01 0.36310572E+01-0.77276289E-03 0.11415590E-05 3 0.10197645E-09-0.28473958E-12 0.69995537E+05 0.77719535E+00 4 ! ! Comments for CH 2pi: ! ! delH(298.15 K) = 141.2 ! S^o(298.15 K) = 42.30 ! ! C2 121286C 2 G 0300.00 5000.00 1000.00 1 0.04135978E+02 0.06531618E-03 0.01837099E-05-0.05295085E-09 0.04712137E-13 2 0.09967272E+06 0.07472923E+01 0.06996045E+02-0.07400601E-01 0.03234703E-04 3 0.04802535E-07-0.03295917E-10 0.09897487E+06-0.13862268E+02 4 ! ! Comments for C2: ! ! delH(298.15 K) = 200.23 ! S^o(298.15 K) = 47.63 !Source: Fit to data from JANAF Thermochemical Tables. !Data from CHEMKIN Thermodynamic Database SAND87-88215B ! ! CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.14426885E-02-0.05630827E-05 0.10185813E-09-0.06910951E-13 2 -0.14268350E+05 0.06108217E+02 0.03262451E+02 0.15119409E-02-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.14310539E+05 0.04848897E+02 4 ! ! Comments for CO: ! ! delH(298.15 K) = -26.42 ! S^o(298.15 K) = 47.21 !Source: Fit to data from JANAF Thermochemical Tables ! ! HCO 110203H 1C 1O 1 0G 300.000 4000.000 1000.00 0 1 0.29142169E+01 0.44171219E-02-0.20130891E-05 0.42744171E-09-0.34608157E-13 2 0.36159048E+04 0.90331755E+01 0.38726578E+01-0.58091780E-03 0.63940764E-05 3 -0.52265339E-08 0.12518007E-11 0.35103073E+04 0.47700135E+01 4 ! ! Comments for HCO: ! ! delH(298.15 K) = 9.3 ! S^o(298.15 K) = 53.46 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! CH2 110203H 2C 1 0 0G 300.000 4000.000 1000.00 0 1 0.27284401E+01 0.37773599E-02-0.14518283E-05 0.26715615E-09-0.19182595E-13 2 0.45821017E+05 0.78005882E+01 0.35789311E+01 0.20691306E-02-0.86757541E-06 3 0.82137396E-09-0.29991510E-12 0.45547482E+05 0.32271508E+01 4 ! ! Comments for CH2 3B1: ! ! delH(298.15 K) = 92.8 ! S^o(298.15 K) = 48.09 ! !Ground state. !Reference: Melius, C. F.; unpublished data. ! ! H2CO 110203H 2C 1O 1 0G 300.000 4000.000 1000.00 0 1 0.20389976E+01 0.84298915E-02-0.37915567E-05 0.79818948E-09-0.64256572E-13 2 -0.14068849E+05 0.12151569E+02 0.37018464E+01-0.17403784E-02 0.15821051E-04 3 -0.14567612E-07 0.41963581E-11-0.14194771E+05 0.50857630E+01 4 ! ! Comments for H2CO: ! ! delH(298.15 K) = -25.9 ! S^o(298.15 K) = 52.14 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! CH3 110203H 3C 1 0 0G 300.000 4000.000 1000.00 0 1 0.25635313E+01 0.69312162E-02-0.28048056E-05 0.54174926E-09-0.40668564E-13 2 0.16613683E+05 0.86650771E+01 0.44078467E+01 0.68758742E-03 0.53196038E-05 3 -0.43534452E-08 0.11294298E-11 0.16172824E+05-0.55437194E+00 4 ! ! Comments for CH3: ! ! delH(298.15 K) = 34.9 ! S^o(298.15 K) = 49.61 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 -0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 ! ! Comments for CH3O: ! ! delH(298.15 K) = 3.89 ! S^o(298.15 K) = 54.58 ! !Reference: CHEMKIN Thermodynamic Database, Sandia National Laboratories report ! SAND87-8215B, 1990. ! ! CH3OO 110203H 3C 1O 2 0G 300.000 4000.000 1000.00 0 1 0.38267539E+01 0.12312687E-01-0.55309507E-05 0.11643649E-08-0.93787322E-13 2 0.12333601E+04 0.65450104E+01 0.32510184E+01 0.88916753E-02 0.66701314E-05 3 -0.10671824E-07 0.35380659E-11 0.16852503E+04 0.10879953E+02 4 ! ! Comments for CH3OO 2A" HCOO TRANS: ! ! delH(298.15 K) = 6.1 ! S^o(298.15 K) = 64.13 ! !Reference: Melius, C. F.; unpublished data. ! CH4 110203H 4C 1 0 0G 300.000 4000.000 1000.00 0 1 0.47238333E+00 0.12680758E-01-0.55093741E-05 0.11295575E-08-0.89103779E-13 2 -0.96424500E+04 0.16199090E+02 0.38717898E+01-0.42480466E-02 0.24540181E-04 3 -0.21780766E-07 0.63010622E-11-0.10144425E+05 0.66008135E+00 4 ! ! Comments for CH4: ! ! delH(298.15 K) = -17.9 ! S^o(298.15 K) = 44.44 ! !Reference: M. D. Allendorf, unpublished data. ! ! CH3OH 110203H 4C 1O 1 0G 300.000 4000.000 1000.00 0 1 0.21101632E+01 0.13397990E-01-0.57909900E-05 0.11851993E-08-0.93488498E-13 2 -0.25859522E+05 0.12721895E+02 0.33634063E+01 0.30914005E-02 0.17114719E-04 3 -0.18719424E-07 0.59587715E-11-0.25829003E+05 0.80403423E+01 4 ! ! Comments for CH3OH TRANS: ! ! delH(298.15 K) = -49.0 ! S^o(298.15 K) = 57.14 ! !Reference: Melius, C. F.; unpublished data. ! CH3OOH 110203H 4C 1O 2 0G 300.000 4000.000 1000.00 0 1 0.46715519E+01 0.13340407E-01-0.57688804E-05 0.11813003E-08-0.93227741E-13 2 -0.17034546E+05 0.18824642E+01 0.32506128E+01 0.14698840E-01-0.23810670E-05 3 -0.39858706E-08 0.17486354E-11-0.16498674E+05 0.99075482E+01 4 ! ! Comments for CH3OOH STAGGERED: ! ! delH(298.15 K) = -29.8 ! S^o(298.15 K) = 64.99 ! !Reference: Melius, C. F.; unpublished data. ! CO2 110203C 1O 2 0 0G 300.000 4000.000 1000.00 0 1 0.41491613E+01 0.38184210E-02-0.18066120E-05 0.39412659E-09-0.32555770E-13 2 -0.48883291E+05 0.64299666E+00 0.19965393E+01 0.11701330E-01-0.14279399E-04 3 0.10301461E-07-0.31973904E-11-0.48358395E+05 0.11355031E+02 4 ! ! Comments for CO2: ! ! delH(298.15 K) = -94.1 ! S^o(298.15 K) = 51.01 ! !Reference: M. D. Allendorf, unpublished data. ! ! C2H 110203H 1C 2 0 0G 300.000 4000.000 1000.00 0 1 0.41399096E+01 0.32242053E-02-0.13423398E-05 0.26607265E-09-0.20432431E-13 2 0.67895510E+05 0.62091594E+00 0.29858755E+01 0.89492693E-02-0.12326364E-04 3 0.96750659E-08-0.30164311E-11 0.68095305E+05 0.59723177E+01 4 ! ! Comments for C2H 2SIG+: ! ! delH(298.15 K) = 137.7 ! S^o(298.15 K) = 50.04 ! !C. F. Melius, unpublished data. Note that the NIST WebBook gives 133. ( 2 kcal mol-1 as the heat of formation. ! ! HCCO 110203H 1C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.55265080E+01 0.45224212E-02-0.19673992E-05 0.40426337E-09-0.31965267E-13 2 0.20615720E+05-0.23788921E+01 0.41015806E+01 0.10236171E-01-0.11668874E-04 3 0.83656721E-08-0.25807221E-11 0.20936997E+05 0.45845314E+01 4 ! ! Comments for HCCO 2A": ! ! delH(298.15 K) = 44.8 ! S^o(298.15 K) = 60.71 ! !Reference: Melius, C. F.; unpublished data. ! ! HCCH 110203H 2C 2 0 0G 300.000 4000.000 1000.00 0 1 0.40155246E+01 0.60983744E-02-0.24965370E-05 0.48805903E-09-0.37060160E-13 2 0.25753091E+05-0.85646171E+00 0.46608417E+00 0.23140911E-01-0.33593601E-04 3 0.25752339E-07-0.76973720E-11 0.26362944E+05 0.15661851E+02 4 ! ! Comments for HCCH: ! ! delH(298.15 K) = 54.2 ! S^o(298.15 K) = 47.56 ! !Reference: M. D. Allendorf, unpublished data. ! ! CH2CO 110203H 2C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.47307523E+01 0.84849084E-02-0.37289848E-05 0.77166210E-09-0.61322345E-13 2 -0.76492303E+04-0.68485049E+00 0.15410946E+01 0.21513643E-01-0.25750130E-04 3 0.18486377E-07-0.55939702E-11-0.69557078E+04 0.14808619E+02 4 ! ! Comments for CH2CO ketene: ! ! delH(298.15 K) = -11.4 ! S^o(298.15 K) = 57.65 ! !Reference: Melius, C. F.; unpublished results. ! ! HCCOH 110203H 2C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.56027392E+01 0.69124587E-02-0.28250651E-05 0.55280671E-09-0.42070895E-13 2 0.91239118E+04-0.46449122E+01 0.13843274E+01 0.25753508E-01-0.35472257E-04 3 0.26197690E-07-0.76624001E-11 0.99170413E+04 0.15334179E+02 4 ! ! Comments for HCCOH ETHYNOL: ! ! delH(298.15 K) = 22.3 ! S^o(298.15 K) = 58.69 ! !Reference: Melius, C. F.; unpublished data. ! ! OCHCHO 110203H 2C 2O 2 0G 300.000 4000.000 1000.00 0 1 0.61806545E+01 0.10241322E-01-0.47387890E-05 0.10192747E-08-0.83411959E-13 2 -0.27524779E+05-0.62396265E+01 0.21146602E+01 0.21799145E-01-0.17838669E-04 3 0.88095427E-08-0.22656287E-11-0.26382194E+05 0.14788182E+02 4 ! ! Comments for O=CH-CH=O GLYOXAL TRANSS C2v: ! ! delH(298.15 K) = -49.5 ! S^o(298.15 K) = 64.82 ! !Reference: Melius, C. F.; unpublished data. ! !When downloading the Chemkin formatted data, please note that the 18 characters allowed for the name do not provide sufficient space for the full name in this case. Thus, you may wish to change the first line so that you do not confuse it later. ! C2H3 110203H 3C 2 0 0G 300.000 4000.000 1000.00 0 1 0.30526712E+01 0.10857108E-01-0.49823565E-05 0.10471096E-08-0.83524617E-13 2 0.34262449E+05 0.74647068E+01 0.62039700E+00 0.20927681E-01-0.21777011E-04 3 0.14153795E-07-0.40338549E-11 0.34771049E+05 0.19211703E+02 4 ! ! Comments for C2H3: ! ! delH(298.15 K) = 71.0 ! S^o(298.15 K) = 55.73 ! !Reference: Melius, C. F.; unpublished data. ! CH3CO 110203H 3C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.35511638E+01 0.12581070E-01-0.56382211E-05 0.11841236E-08-0.95170632E-13 2 -0.26434988E+04 0.80749784E+01 0.22873642E+01 0.14103914E-01-0.48022614E-05 3 -0.11298636E-11-0.49213957E-14-0.21415110E+04 0.15236695E+02 4 ! ! Comments for CH3CO HCCO CIS 2A': ! ! delH(298.15 K) = -1.8 ! S^o(298.15 K) = 64.10 ! !Reference: Melius, C. F.; unpublished data. ! H2CCHO 110203H 3C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.46253325E+01 0.12297161E-01-0.55002059E-05 0.11311477E-08-0.88766486E-13 2 -0.35253643E+03 0.77244919E+00 0.98682750E-01 0.28931739E-01-0.29976705E-04 3 0.18287012E-07-0.48760598E-11 0.68415009E+03 0.23123312E+02 4 ! ! Comments for H2CCHO 2A": ! ! delH(298.15 K) = 3.5 ! S^o(298.15 K) = 61.72 ! !Reference: Melius, C. F.; unpublished data. ! H2CCOH 110203H 3C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.53008224E+01 0.99445449E-02-0.40794095E-05 0.79440205E-09-0.60497304E-13 2 0.11971529E+05-0.12118017E+01 0.12479900E+01 0.24393865E-01-0.24682965E-04 3 0.14864883E-07-0.39239103E-11 0.12922616E+05 0.18912323E+02 4 ! ! Comments for H2CCOH HOCC CIS: ! ! delH(298.15 K) = 28.2 ! S^o(298.15 K) = 63.94 ! !Reference: Melius, C. F.; unpublished data. ! !Note:Contains revised corrections for hindered rotors.This data may differ from published data. ! ! HCCHOH 110203H 3C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.62575717E+01 0.92330787E-02-0.38507203E-05 0.74536169E-09-0.55648907E-13 2 0.13393677E+05-0.73078657E+01-0.92037332E-01 0.33500236E-01-0.39290866E-04 3 0.24222616E-07-0.60103062E-11 0.14744707E+05 0.23669508E+02 4 ! ! Comments for HCCHOH HCCO CIS HOCC CIS: ! ! delH(298.15 K) = 31.6 ! S^o(298.15 K) = 62.51 ! !Reference: Melius, C. F.; unpublished data. ! C2H4 110203H 4C 2 0 0G 300.000 4000.000 1000.00 0 1 0.22745008E+01 0.14020565E-01-0.61459901E-05 0.12700996E-08-0.10086939E-12 2 0.47569526E+04 0.90052244E+01 0.72172424E+00 0.16483982E-01-0.56410178E-05 3 -0.91899087E-09 0.67260793E-12 0.53022735E+04 0.17551849E+02 4 ! ! Comments for C2H4: ! ! delH(298.15 K) = 12.3 ! S^o(298.15 K) = 52.31 ! !Reference: M. D. Allendorf, unpublished data. ! C2H5 110203H 5C 2 0 0G 300.000 4000.000 1000.00 0 1 0.26003705E+01 0.16233044E-01-0.71045211E-05 0.14653574E-08-0.11615377E-12 2 0.12947197E+05 0.10893774E+02 0.20825907E+01 0.15284833E-01-0.28477842E-05 3 -0.21323639E-08 0.69082150E-12 0.13258206E+05 0.14287810E+02 4 ! ! Comments for C2H5: ! ! delH(298.15 K) = 28.8 ! S^o(298.15 K) = 60.74 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! C2H5OO 110203H 5C 2O 2 0G 300.000 4000.000 1000.00 0 1 0.63343134E+01 0.18502979E-01-0.82646227E-05 0.17320316E-08-0.13901422E-12 2 -0.41432285E+04-0.60035858E+01 0.58258373E+00 0.37200384E-01-0.33402149E-04 3 0.18921786E-07-0.51369184E-11-0.26588840E+04 0.23118871E+02 4 ! ! Comments for CH3CH2OO CCOO TRANS: ! ! delH(298.15 K) = -2.3 ! S^o(298.15 K) = 71.98 ! !Reference: M. D. Allendorf, unpublished data. ! HCCCH 110203H 2C 3 0 0G 300.000 4000.000 1000.00 0 1 0.63928410E+01 0.52686849E-02-0.21528411E-05 0.41995170E-09-0.31819677E-13 2 0.63075403E+05-0.68475033E+01 0.46473314E+01 0.13998190E-01-0.18564249E-04 3 0.14036289E-07-0.42207450E-11 0.63360330E+05 0.11947003E+01 4 ! ! Comments for HCCCH 3B: ! ! delH(298.15 K) = 129.4 ! S^o(298.15 K) = 61.87 ! !Reference: Melius, C. F.; unpublished data. ! !Note:Contains revised corrections for hindered rotors.This data may differ from published data. ! ! H2CCCH 110203H 3C 3 0 0G 300.000 4000.000 1000.00 0 1 0.62765384E+01 0.96200226E-02-0.41085432E-05 0.83150812E-09-0.64942977E-13 2 0.39364524E+05-0.78949871E+01 0.18758049E+01 0.29186696E-01-0.38603641E-04 3 0.28724619E-07-0.86288951E-11 0.40219800E+05 0.13028364E+02 4 ! ! Comments for H2CCCH 2-PROPYNYL C2v 2B2: ! ! delH(298.15 K) = 83.0 ! S^o(298.15 K) = 61.48 ! !Reference: Melius, C. F.; unpublished data. ! ! C3H4c 110203H 4C 3 0 0G 300.000 4000.000 1000.00 0 1 0.41499998E+01 0.15461883E-01-0.68822874E-05 0.14393762E-08-0.11538397E-12 2 0.31962301E+05 0.27418542E+00-0.20137611E+01 0.36338644E-01-0.35508310E-04 3 0.20716183E-07-0.54791678E-11 0.33483245E+05 0.31203532E+02 4 ! ! Comments for C3H4 CYCLOPROPENE: ! ! delH(298.15 K) = 68.0 ! S^o(298.15 K) = 57.94 ! !Reference: Melius, C. F.; unpublished data. ! ! H2CCCH2 110203H 4C 3 0 0G 300.000 4000.000 1000.00 0 1 0.45617955E+01 0.14695901E-01-0.63473088E-05 0.13009953E-08-0.10329715E-12 2 0.21719969E+05-0.16475156E+01-0.93849405E-01 0.31489895E-01-0.31747527E-04 3 0.20342031E-07-0.58824630E-11 0.22840931E+05 0.21516435E+02 4 ! ! Comments for H2CCCH2 ALLENE D2d: ! ! delH(298.15 K) = 47.7 ! S^o(298.15 K) = 57.41 ! !Reference: Melius, C. F.; unpublished data. ! ! H3CCCH 110203H 4C 3 0 0G 300.000 4000.000 1000.00 0 1 0.42303254E+01 0.15103336E-01-0.66207922E-05 0.13675039E-08-0.10852149E-12 2 0.20935921E+05 0.80943523E+00 0.82633614E+00 0.27765343E-01-0.26978643E-04 3 0.17713141E-07-0.53543256E-11 0.21757609E+05 0.17703183E+02 4 ! ! Comments for H3CCCH propyne: ! ! delH(298.15 K) = 45.8 ! S^o(298.15 K) = 58.89 ! !Reference: Melius, C. F.; unpublished data. ! ! CH2CHCH2 110203H 5C 3 0 0G 300.000 4000.000 1000.00 0 1 0.48854570E+01 0.17841970E-01-0.76327404E-05 0.15048237E-08-0.11400256E-12 2 0.16974950E+05-0.23169175E+01-0.16128797E+01 0.43735608E-01-0.48374885E-04 3 0.31301547E-07-0.85638820E-11 0.18347978E+05 0.29229666E+02 4 ! ! Comments for CH2CHCH2 PROP-2-ENYL C2v 2A2: ! ! delH(298.15 K) = 38.7 ! S^o(298.15 K) = 61.63 ! !Reference: Melius, C. F.; unpublished data. ! ! CH3CCH2 110203H 5C 3 0 0G 300.000 4000.000 1000.00 0 1 0.36182610E+01 0.19097275E-01-0.85315754E-05 0.17647846E-08-0.13947515E-12 2 0.28657704E+05 0.65977846E+01 0.17405113E+01 0.22592907E-01-0.96937282E-05 3 0.11131909E-08 0.56388350E-13 0.29298747E+05 0.16822496E+02 4 ! ! Comments for CH3CCH2 1-METHYL-ETHENYL CS 2A': ! ! delH(298.15 K) = 61.0 ! S^o(298.15 K) = 65.56 ! !Reference: Melius, C. F.; unpublished data. ! ! CH3CHCH 110203H 5C 3 0 0G 300.000 4000.000 1000.00 0 1 0.39647903E+01 0.18535675E-01-0.81975744E-05 0.16819857E-08-0.13211609E-12 2 0.30402455E+05 0.44737636E+01 0.10378299E+01 0.26994687E-01-0.18055991E-04 3 0.77296229E-08-0.18533888E-11 0.31218393E+05 0.19577125E+02 4 ! ! Comments for CH3CHCH PROP-1-ENYL HC=CH CIS 2A': ! ! delH(298.15 K) = 64.7 ! S^o(298.15 K) = 64.93 ! !Reference: Melius, C. F.; unpublished data. ! ! C2H6 110203H 6C 2 0 0G 300.000 4000.000 1000.00 0 1 0.17186137E+01 0.20419233E-01-0.90109636E-05 0.18701679E-08-0.14894153E-12 2 -0.11959421E+05 0.11604144E+02 0.10438113E+01 0.18939543E-01-0.31195938E-05 3 -0.27742938E-08 0.75864219E-12-0.11528965E+05 0.16120776E+02 4 ! ! Comments for C2H6 STAGGERED Sig. = 6: ! ! delH(298.15 K) = -20.8 ! S^o(298.15 K) = 54.81 ! !Note: ! !Note:Contains revised corrections for hindered rotors. This data may differ from published data. ! ! iC4H10 110203H 10C 4 0 0G 300.000 4000.000 1000.00 0 1 0.57311940E+01 0.34170228E-01-0.15205883E-04 0.31771284E-08-0.25438498E-12 2 -0.19739234E+05-0.79614303E+01-0.15350357E+01 0.55263557E-01-0.40566034E-04 3 0.19682361E-07-0.52265661E-11-0.17698157E+05 0.29559953E+02 4 ! ! Comments for C4H10 ISOBUTANE: ! ! delH(298.15 K) = -32.0 ! S^o(298.15 K) = 70.94 ! !Reference: Melius, C. F.; unpublished data. ! nC4H10 110203H 10C 4 0 0G 300.000 4000.000 1000.00 0 1 0.53914787E+01 0.35241289E-01-0.15921602E-04 0.33640254E-08-0.27160898E-12 2 -0.19103307E+05-0.56571446E+01-0.12280026E+01 0.50425424E-01-0.28425602E-04 3 0.92975469E-08-0.22657838E-11-0.16992438E+05 0.29657181E+02 4 ! ! Comments for CH3CH2CH2CH3 TRANS-N-BUTANE: ! ! delH(298.15 K) = -30.6 ! S^o(298.15 K) = 72.62 ! !Reference: Melius, C. F.; unpublished data. ! C4H9 110203H 9C 4 0 0G 300.000 4000.000 1000.00 0 1 0.39267095E+01 0.33150853E-01-0.14824244E-04 0.31082090E-08-0.24950290E-12 2 0.38023945E+04 0.69142833E+01 0.37630623E+01 0.22488603E-01 0.13893499E-04 3 -0.21685936E-07 0.66527972E-11 0.45426623E+04 0.10887237E+02 4 ! ! Comments for C4H9 TERT-BUTYL C3v: ! ! delH(298.15 K) = 13.2 ! S^o(298.15 K) = 78.48 ! !Reference: Melius, C. F.; unpublished data. ! C3H6 110203H 6C 3 0 0G 300.000 4000.000 1000.00 0 1 0.33506586E+01 0.21942280E-01-0.97173157E-05 0.20243986E-08-0.16166220E-12 2 0.50386238E+03 0.60635372E+01 0.64378662E+00 0.27449902E-01-0.13240058E-04 3 0.33745040E-08-0.78977563E-12 0.14192669E+04 0.20722688E+02 4 ! ! Comments for CH3CHCH2 HCCC CIS: ! ! delH(298.15 K) = 5.3 ! S^o(298.15 K) = 62.82 ! !Reference: Melius, C. F.; unpublished data. ! CH3CHCH3 110203H 7C 3 0 0G 300.000 4000.000 1000.00 0 1 0.31186921E+01 0.24899192E-01-0.11075997E-04 0.23132192E-08-0.18513788E-12 2 0.85789013E+04 0.99021343E+01 0.26405577E+01 0.19198560E-01 0.58799753E-05 3 -0.12584294E-07 0.39351685E-11 0.91556776E+04 0.14363376E+02 4 ! ! Comments for CH3CHCH3 2A': ! ! delH(298.15 K) = 21.4 ! S^o(298.15 K) = 70.15 ! !Reference: Melius, C. F.; unpublished data. ! CH3CH2CH2 110203H 7C 3 0 0G 300.000 4000.000 1000.00 0 1 0.44672625E+01 0.23164292E-01-0.10194581E-04 0.21119670E-08-0.16798884E-12 2 0.99747850E+04 0.22595597E+01 0.99815016E+00 0.32962758E-01-0.21969173E-04 3 0.10142203E-07-0.27529863E-11 0.10978969E+05 0.20281673E+02 4 ! ! Comments for CH3CH2CH2 STAGGERED 2A': ! ! delH(298.15 K) = 24.8 ! S^o(298.15 K) = 69.41 ! !Reference: Melius, C. F.; unpublished data. ! ! CH2CHCHO 110203H 4C 3O 1 0G 300.000 4000.000 1000.00 0 1 0.60309226E+01 0.16831856E-01-0.77266324E-05 0.16541518E-08-0.13485288E-12 2 -0.10757671E+05-0.67131722E+01 0.51266180E+00 0.31134062E-01-0.21687798E-04 3 0.87429084E-08-0.20463891E-11-0.91266733E+04 0.22198965E+02 4 ! ! Comments for CH2CHCHO ACROLEIN CCCO TRANS: ! ! delH(298.15 K) = -15.4 ! S^o(298.15 K) = 65.76 ! !Reference: M. D. Allendorf, unpublished data. ! H2CCCO 110203H 2C 3O 1 0G 300.000 4000.000 1000.00 0 1 0.58903826E+01 0.10719383E-01-0.48272900E-05 0.10172381E-08-0.81951661E-13 2 0.13943652E+05-0.30827302E+01 0.29460902E+01 0.21005793E-01-0.20789712E-04 3 0.13860024E-07-0.43044321E-11 0.14699347E+05 0.11725215E+02 4 ! ! Comments for H2CCCO PLANAR PROPADIENONE: ! ! delH(298.15 K) = 32.5 ! S^o(298.15 K) = 67.49 ! !Reference: Melius, C. F.; unpublished data. ! ! C4H8-1 110203H 8C 4 0 0G 300.000 4000.000 1000.00 0 1 0.45775793E+01 0.31950230E-01-0.14828046E-04 0.31797101E-08-0.25886424E-12 2 -0.28021892E+04-0.10699860E+01-0.12776289E+01 0.45540864E-01-0.27038120E-04 3 0.10248786E-07-0.28532933E-11-0.92065697E+03 0.30183010E+02 4 ! ! Comments for CH3CH2CHCH2 CIS-1-BUTENE: ! ! delH(298.15 K) = 1.0 ! S^o(298.15 K) = 69.38 ! !Reference: Melius, C. F.; unpublished data. ! C4H8-2 110203H 8C 4 0 0G 300.000 4000.000 1000.00 0 1 0.45692169E+01 0.29615169E-01-0.13006931E-04 0.26767708E-08-0.21176924E-12 2 -0.38006472E+04 0.34038678E+00 0.14181524E+01 0.34505446E-01-0.13121127E-04 3 0.83858797E-09 0.13964654E-14-0.26397436E+04 0.17833426E+02 4 ! ! Comments for CH3CHCHCH3 TRANS-2-BUTENE HCCC CIS: ! ! delH(298.15 K) = -1.7 ! S^o(298.15 K) = 70.80 ! !Reference: Melius, C. F.; unpublished data. ! C6H6 21205H 6C 6 0 0G 300.000 4000.000 1000.00 0 1 0.75725249E+01 0.28334143E-01-0.12893158E-04 0.27413412E-08-0.22250304E-12 2 0.58879456E+04-0.20933822E+02-0.75608524E+01 0.78989977E-01-0.81450332E-04 3 0.48421696E-07-0.12868141E-10 0.96548361E+04 0.55161222E+02 4 ! ! Comments for C6H6 benzene: ! ! delH(298.15 K) = 20.4 ! S^o(298.15 K) = 64.42 ! H 110203H 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.25461811E+05-0.46000672E+00 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.25461811E+05-0.46000672E+00 4 ! ! Comments for H 2s: ! ! delH(298.15 K) = 52.1 ! S^o(298.15 K) = 27.39 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! OH 110203H 1O 1 0 0G 300.000 4000.000 1000.00 0 1 0.29134841E+01 0.90524853E-03-0.16263449E-06-0.24605143E-11 0.23525731E-14 2 0.38182328E+04 0.47601723E+01 0.35712585E+01-0.42177554E-03 0.76837334E-06 3 -0.51450160E-09 0.25263549E-12 0.35915882E+04 0.11860574E+01 4 ! ! Comments for OH: ! ! delH(298.15 K) = 9.2 ! S^o(298.15 K) = 42.60 ! !Reference: Melius, C. F.; unpublished results. ! ! HOO 110203H 1O 2 0 0G 300.000 4000.000 1000.00 0 1 0.35284308E+01 0.32157656E-02-0.13123652E-05 0.25755227E-09-0.19701603E-13 2 0.56355046E+03 0.63528834E+01 0.34665987E+01 0.15117871E-02 0.44257758E-05 3 -0.58594655E-08 0.21249859E-11 0.66497516E+03 0.71177468E+01 4 ! ! Comments for HOO 2A": ! ! delH(298.15 K) = 3.6 ! S^o(298.15 K) = 54.58 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! H2 110203H 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.31896080E+01 0.27740389E-03 0.20118562E-06-0.88552371E-10 0.97193639E-14 2 -0.89069359E+03-0.24981142E+01 0.35893855E+01-0.62211460E-03 0.15289933E-05 3 -0.16447223E-08 0.73782262E-12-0.10398926E+04-0.46873674E+01 4 ! ! Comments for H2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 31.06 ! ! ! H2O 110203H 2O 1 0 0G 300.000 4000.000 1000.00 0 1 0.26334960E+01 0.30924888E-02-0.91926140E-06 0.12407051E-09-0.59725634E-14 2 -0.29880452E+05 0.77207339E+01 0.43090803E+01-0.28955226E-02 0.85302367E-05 3 -0.75132288E-08 0.24942557E-11-0.30302584E+05-0.66982081E+00 4 ! ! Comments for HOH: ! ! delH(298.15 K) = -57.8 ! S^o(298.15 K) = 46.37 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! HOOH 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.42481037E+01 0.42678084E-02-0.15274834E-05 0.26462419E-09-0.18049363E-13 2 -0.17773716E+05 0.26212778E+01 0.32989584E+01 0.81693450E-02-0.69788501E-05 3 0.32593293E-08-0.51377897E-12-0.17607747E+05 0.71275857E+01 4 ! ! Comments for HOOH: ! ! delH(298.15 K) = -32.5 ! S^o(298.15 K) = 55.87 ! !Reference: Melius, C. F.; unpublished data. ! O 110203O 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.29165937E+05 0.40926673E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.29165937E+05 0.40926673E+01 4 ! ! Comments for O 3P: ! ! delH(298.15 K) = 59.4 ! S^o(298.15 K) = 36.44 ! O2 110203O 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.30715933E+01 0.16557108E-02-0.79202103E-06 0.17408653E-09-0.14457201E-13 2 -0.10002600E+04 0.65815300E+01 0.37508882E+01-0.23577033E-02 0.67528791E-05 3 -0.55926514E-08 0.15414997E-11-0.10573216E+04 0.36633473E+01 4 ! ! Comments for O2 3SIG-: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 48.85 ! H2COH 110203H 3C 1O 1 0G 300.000 4000.000 1000.00 0 1 0.44350170E+01 0.75057615E-02-0.30577695E-05 0.59698672E-09-0.45365025E-13 2 -0.41816193E+04 0.12653073E+01 0.13666752E+01 0.19668971E-01-0.21451065E-04 3 0.13167317E-07-0.33172672E-11-0.35519858E+04 0.16121966E+02 4 ! ! Comments for H2COH: ! ! delH(298.15 K) = -4.9 ! S^o(298.15 K) = 57.55 ! !Reference: Melius, C. F.; unpublished data. ! CH3CHO 110203H 4C 2O 1 0G 300.000 4000.000 1000.00 0 1 0.30862760E+01 0.16290923E-01-0.73216925E-05 0.15410084E-08-0.12405965E-12 2 -0.21200042E+05 0.91178354E+01 0.24096512E+01 0.13316068E-01 0.31604692E-05 3 -0.77922501E-08 0.23785172E-11-0.20697244E+05 0.14011010E+02 4 ! ! Comments for CH3CHO HCCO CIS: ! ! delH(298.15 K) = -38.6 ! S^o(298.15 K) = 63.17 ! !Reference: M. D. Allendorf, unpublished data. ! !Note:Contains revised corrections for hindered rotors.This data may differ from published data. ! ! C2O 110203C 2O 1 0 0G 300.000 4000.000 1000.00 0 1 0.50266479E+01 0.28918227E-02-0.13913841E-05 0.30703546E-09-0.25567905E-13 2 0.44888900E+05-0.17853398E+01 0.29665556E+01 0.10513229E-01-0.13516489E-04 3 0.99333965E-08-0.30881376E-11 0.45385915E+05 0.84432753E+01 4 ! ! Comments for C2O TRIPLET: ! ! delH(298.15 K) = 92.7 ! S^o(298.15 K) = 55.56 ! !Reference: Melius, C. F.; unpublished data. ! ! C3H8 110203H 8C 3 0 0G 300.000 4000.000 1000.00 0 1 0.28194530E+01 0.29533658E-01-0.13487495E-04 0.28662144E-08-0.23214589E-12 2 -0.15370069E+05 0.72384524E+01 0.20027702E+00 0.32334636E-01-0.11773494E-04 3 0.15119839E-08-0.77371781E-12-0.14275843E+05 0.22259904E+02 4 ! ! Comments for CH3CH2CH3: ! ! delH(298.15 K) = -25.7 ! S^o(298.15 K) = 64.66 ! !Reference: Melius, C. F.; unpublished data. ! N2 110203N 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.27292633E+01 0.17776002E-02-0.76185598E-06 0.15386678E-09-0.11961307E-13 2 -0.83679340E+03 0.70662127E+01 0.36962069E+01-0.12983164E-02 0.24640713E-05 3 -0.93801238E-09-0.37036420E-13-0.10631030E+04 0.22199845E+01 4 ! ! Comments for N2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 45.69 END