! Supplement to the publication !------------------------------------------------------------------------------------------------ ! Influence of Different Core Mechanisms on Low Temperature Combustion Characteristics of Large Hydrocarbon Fuels ! Junjiang Guo, Shuhao Li, Shiyun Tang, Lihua Xiao, Ningxin Tan !------------------------------------------------------------------------------------------------ THERMO 298.000 1000.000 5000.000 N2 G 8/02N 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2! Nitrogen -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3! CAS:7727-37-9 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4! Reference element AR g 5/97AR 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Argon -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3! CAS: 7440-37-1 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4! Reference element HE g 5/97HE 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Helium -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3! CAS: 7440-59-7 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4! Reference element C(S) T 3/10C 1 0 0 0S 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 2! Graphite -7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 3! CAS: 7782-42-5 -6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 4! Reference element O2 RUS 89O 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2! Molecular oxygen -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3! CAS: 7782-44-7 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4! Reference element H2 tpis78H 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2! Hydrogen -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3! CAS: 1333-74-0 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4! Reference element H L 6/94H 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Atomic hydrogen 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3! CAS: 12385-13-6 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.000008 4! 217.997805 +- 0.000008 kJ/mol ATcT 31.01.2011 O L 1/90O 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2! Atomic oxygen 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3! CAS:17778-80-2 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 0.00203 4! 249.22916 +- 0.00203 kJ/mol ATcT 31.01.2011 OH IU3/03O 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2! Hydroxyl radical 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3! CAS: 3352-57-6 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 0.0259 4! 37.5011 +- 0.0259 kJ/mol ATcT 31.01.2011 OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 H2O L 5/89H 2O 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2! Water(v) -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3! CAS: 7732-18-5 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00 0.0259 4! -241.8222 +- 0.0259 kJ/mol ATcT 31.01.2011 HO2 T 1/09H 1O 2 0 0G 200.000 5000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2! Perhydroxyl radical 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3! CAS: 3170-83-0 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 0.157 4! 12.271 +- 0.157 kJ/mol ATcT 31.01.2011 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2! Hydrogen peroxide -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3! CAS 7722-84-1 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 0.0622 4! -135.4416 +- 0.0622 kJ/mol ATcT 31.01.2011 C L 7/88C 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2! Carbon atom 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3! CAS 7440-44-0 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.0555 4! 716.8734 +- 0.0555 kJ/mol ATcT 31.01.2011 CH IU3/03C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2! Methylidyne 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3! CAS 3315-37-5 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.124 4! 596.173 +- 0.124 kJ/mol ATcT 31.01.2011 CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 CH2 IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2! Methylene radical 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3! CAS 2465-56-7 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 0.133 4! 391.458 +- 0.133 kJ/mol ATcT 31.01.2011 CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 CH2(S) IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 CH3 IU0702C 1H 3 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2! Methyl radical 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3! CAS 2229-07-4 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.079 4! 146.4941 +- 0.079 kJ/mol ATcT 31.01.2011 CH4 g 8/99C 1H 4 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2! Methane -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3! CAS 74-82-8 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00 0.0554 4! -74.5335 +- 0.0554 kJ/mol ATcT 31.01.2011 CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2! Carbon monoxide -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3! CAS 630-08-0 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01 0.0251 4! -110.525 +- 0.0251 kJ/mol ATcT 31.01.2011 CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2! Carbon dioxide -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3! CAS 124-38-9 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01 0.014 4! -393.4743 +- 0.014 kJ/mol ATcT 31.01.2011 HCO T 5/03C 1H 1O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2! Formyl radical HC=O 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3! CAS 2597-44-6 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 0.101 4! 41.827 +- 0.101 kJ/mol ATcT 31.01.2011 HOCO ATcT/AC 1O 2H 1 0G 200.000 6000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2! Carboxyl radical -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3! CAS 2564-86-5 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4! -181.32+/-2.3 kJ/mol ATcT 31.01.2011 CH2O g 8/88H 2C 1O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2! Formaldehyde -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3! CAS 50-00-0 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01 0.101 4! -109.164 +- 0.101 kJ/mol ATcT 31.01.2011 CH2OH IU2/03C 1H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2! Hydroxymethyl radical -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3! CAS 2597-43-5 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00 0.422 4! -16.097 +- 0.422 kJ/mol ATcT 31.01.2011 CH3O IU1/03C 1H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2! Methoxy radical 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3! CAS 2143-68-2 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 0.35 4! 21.845 +- 0.35 kJ/mol ATcT 31.01.2011 CH3OH T06/02C 1H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2! Methanol -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3! CAS 67-56-1 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01 0.169 4! -200.702 +- 0.169 kJ/mol ATcT 31.01.2011 CH3O2 T04/10C 1H 3O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2! Methylperoxide radical -1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3! CAS: 2143-58-0 -5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 CH3O2H A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2! Methylperoxide -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3! CAS: 3031-73-0 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 C2H T 5/10C 2H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2! Ethynyl radical 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3! CAS 2122-48-7 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 0.163 4! 567.905 +- 0.163 kJ/mol ATcT 31.01.2011 C2H2 g 1/91C 2H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2! Ethyne, Acetylene 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3! CAS: 74-86-2 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 0.142 4! 228.324 +- 0.142 kJ/mol ATcT 31.01.2011 H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 no newer NASA polynom 4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2! Vinylidene 4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3! CAS: 2143-69-3 -1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 0.61 4! kk:1 C2H3 ATcT/AC 2H 3 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2! Vinyl radical H2C=CH* 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3! CAS: 2669-89-8 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 0.454 4! 297.272 +- 0.454 kJ/mol ATcT 31.01.2011 C2H4 g 1/00C 2H 4 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2! Ethene, ethylene 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3! CAS: 74-85-1 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 0.142 4! 52.555 +- 0.142 kJ/mol ATcT 31.01.2011 C2H5 IU1/07C 2H 5 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2! Ethyl radical CH3CH2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3! CAS:2025-56-1 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4! 119.7 +- 0.7 kJ/mol ATcT 10.05.2012 C2H6 g 8/88C 2H 6 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2! Ethane -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3! CAS: 74-84-0 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00 0.159 4! -83.775 +- 0.159 kJ/mol ATcT 31.01.2011 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2! Ethanol -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3! CAS: 64-17-5 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4! -234.56 +- 0.2 kJ/mol ATcT 10.05.2012 CH3OCH3 T03/10C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2! Dimethyl ether -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3! CAS: 115-10-6 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4! -184.02 +-0.43 kJ/mol ATcT 10.05.2012 CH2CH2OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2! 2-Hydroxylethyl -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3! CAS: 4422-54-2 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4! -25.82+- 0.6 kJ/mol ATcT 10.05.2012 CH3CHOH T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2! 1-Hydroxylethyl -9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3! CAS: 2348-46-1 -4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4! -54.03 +- 4.0 kJ/mol ATcT 10.05.2012 CH3CH2O T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2! Ethyl oxide radical -4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3! CAS: 2154-50-9 -4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4! -13.6 +-4.0 kJ/mol ATcT 10.05.2012 CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2! CH2-O-CH3 radical -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3! CAS: 16520-04-0 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4! -2.8 +- 1.2 kcal/mol ATcT 10.05.2012 (from MacMillen Golden 1982) CH2OCH2 L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2! Oxirane, cyc-(CH2)2O, Ethylene oxide -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3! CAS: 75-21-8 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01 0.425 4! -52.681 +- 0.425 kJ/mol ATcT 31.01.2011 CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2! Acetaldehyde -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3! CAS: 75-07-0 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 0.307 4! -165.374 +- 0.307 kJ/mol ATcT 31.01.2011 C2H3OH T03/10C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2! Vinyl Alcohol -1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3! CAS: 557-75-5 -1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4! -28.85+/-2. kcal/mol ATcT 10.05.2012 C2H3O A 1/05C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2! Oxirane (ethylene oxide) radical 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3! 31586-84-2 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4! No ATcT value, G3B3 +- 8 kJ/mol CH3CO IU2/03C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2! Acetyl radical CH3-C=O -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3! CAS: 3170-69-2 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 0.385 4! -9.678+- 0.385 kJ/mol ATcT 31.01.2011 CH2CHO T04/06C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.91636535E+00 8.84650426E-03-3.14954895E-06 5.05413189E-10-3.01304621E-14 2! Vinoxy radical, CH2=CH-O -1.04779892E+03-6.10649981E+00 2.66873956E+00 9.62329538E-03 1.60617438E-05 3! CAS: 6912-06-7 -2.87681820E-08 1.25030066E-11 2.19438429E+02 1.25694476E+01 8.0 4! No ATcT value, G3B3 +- 8 kJ/mol CH2CO g 4/02C 2H 2O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2! Ketene H2C=C=O -8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3! CAS: 463-51-4 9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01 0.144 4! -48.569 +- 0.144 kJ/mol ATcT 31.01.2011 HCCOH T12/09C 2H 2O 1 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2! Ethynol, Hydroxyacetylene 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3! CAS: 32038-79-2 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.33 4! 92.7 +- 1.33 kJ/mol ATcT 31.01.2011 HCCO T 4/09H 1C 2O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2! Ketenyl radical 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3! CAS: 51095-15-9 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 0.585 4! 177.966 +- 0.585 kJ/mol ATcT 31.01.2011 C2O T 8/11C 2O 1 0 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2! Carbon oxide 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3! 12071-23-7 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 1.2 4! 378.86 +/- 1.2 kJ/mol ATcT 31.01.2011 s0C7H16 C 7H 16O 0 0G 300.000 5000.000 1390.000 1 2.21696511E+01 3.48635867E-02-1.18859631E-05 1.84126413E-09-1.06660089E-13 2 -3.42693303E+04-8.91941484E+01-1.20343750E+00 8.51219337E-02-5.20943912E-05 3 1.60704123E-08-1.98550839E-12-2.56675380E+04 3.79579393E+01 4 s1C7H15 C 7H 15O 0 0G 300.000 5000.000 1390.000 1 2.17940709E+01 3.26280243E-02-1.11138244E-05 1.72067148E-09-9.96366999E-14 2 -9.20938221E+03-8.40143037E+01-4.99570406E-01 8.08826467E-02-5.00532754E-05 3 1.56549308E-08-1.96616227E-12-1.04590223E+03 3.71375285E+01 4 s2C7H15 C 7H 15O 0 0G 300.000 5000.000 1383.000 1 2.07375450E+01 3.35354847E-02-1.14300942E-05 1.77045517E-09-1.02554731E-13 2 -1.02974186E+04-7.70041359E+01 1.07445193E+00 7.00232561E-02-3.29529280E-05 3 5.10258993E-09 3.21855631E-13-2.49750695E+03 3.19939401E+01 4 s3C7H15 C 7H 15O 0 0G 300.000 5000.000 1381.000 1 2.03304390E+01 3.39607204E-02-1.15933178E-05 1.79757462E-09-1.04197715E-13 2 -1.01850030E+04-7.48629102E+01 1.64895796E+00 6.65404672E-02-2.77584288E-05 3 2.04350111E-09 9.59958631E-13-2.55414575E+03 2.94532623E+01 4 s4C7H15 C 7H 15O 0 0G 300.000 5000.000 1381.000 1 2.03304390E+01 3.39607204E-02-1.15933178E-05 1.79757462E-09-1.04197715E-13 2 -1.01850030E+04-7.48629102E+01 1.64895796E+00 6.65404672E-02-2.77584288E-05 3 2.04350111E-09 9.59958631E-13-2.55414575E+03 2.94532623E+01 4 s5C6H13 C 6H 13O 0 0G 300.000 5000.000 1390.000 1 1.85385470E+01 2.83107962E-02-9.65307246E-06 1.49547585E-09-8.66336064E-14 2 -5.09299041E+03-6.79579015E+01-2.04871465E-01 6.83801272E-02-4.14447912E-05 3 1.26155802E-08-1.53120058E-12 1.83280393E+03 3.40987021E+01 4 s6C5H11 C 5H 11O 0 0G 300.000 5000.000 1390.000 1 1.52977446E+01 2.39735310E-02-8.18392948E-06 1.26883076E-09-7.35409055E-14 2 -9.80712307E+02-5.19967693E+01 5.24384081E-02 5.60796958E-02-3.31545803E-05 3 9.77533781E-09-1.14009660E-12 4.71611460E+03 3.12100267E+01 4 s7C3H7 C 3H 7O 0 0G 300.000 5000.000 1386.000 1 8.87891888E+00 1.51926066E-02-5.19821700E-06 8.07099695E-10-4.68244711E-14 2 7.21999864E+03-2.04158923E+01 4.89680103E-01 3.17745383E-02-1.69420751E-05 3 4.27222899E-09-3.88106071E-13 1.04955773E+04 2.58102910E+01 4 s8C4H9 C 4H 9O 0 0G 300.000 5000.000 1389.000 1 1.20744111E+01 1.96194736E-02-6.70869362E-06 1.04121341E-09-6.03910407E-14 2 3.12417345E+03-3.61328377E+01 2.15101842E-01 4.42132965E-02-2.55006473E-05 3 7.32080770E-09-8.32495567E-13 7.61325140E+03 2.87612724E+01 4 s9C7H15O2 C 7H 15O 2 0G 300.000 2000.000 1000.000 1 1.46550407E+02-1.01323525E+00 2.86260187E-03-3.21078229E-06 1.26439861E-09 2 -3.34708561E+04-5.70590546E+02 1.46550407E+02-1.01323525E+00 2.86260187E-03 3 -3.21078229E-06 1.26439861E-09-3.34708561E+04-5.70590546E+02 4 s10C7H15O2 C 7H 15O 2 0G 300.000 2000.000 1000.000 1 1.44637884E+02-1.00073257E+00 2.83638223E-03-3.18694655E-06 1.25630572E-09 2 -3.50092951E+04-5.62752611E+02 1.44637884E+02-1.00073257E+00 2.83638223E-03 3 -3.18694655E-06 1.25630572E-09-3.50092951E+04-5.62752611E+02 4 s11C7H15O2 C 7H 15O 2 0G 300.000 2000.000 1000.000 1 1.44637884E+02-1.00073257E+00 2.83638223E-03-3.18694655E-06 1.25630572E-09 2 -3.50092951E+04-5.62752611E+02 1.44637884E+02-1.00073257E+00 2.83638223E-03 3 -3.18694655E-06 1.25630572E-09-3.50092951E+04-5.62752611E+02 4 s12C7H15O2 C 7H 15O 2 0G 300.000 2000.000 1000.000 1 1.44637884E+02-1.00073257E+00 2.83638223E-03-3.18694655E-06 1.25630572E-09 2 -3.50092951E+04-5.62752611E+02 1.44637884E+02-1.00073257E+00 2.83638223E-03 3 -3.18694655E-06 1.25630572E-09-3.50092951E+04-5.62752611E+02 4 s13C6H13O2 C 6H 13O 2 0G 300.000 2000.000 1000.000 1 1.10248337E+02-7.48530931E-01 2.13589783E-03-2.39997506E-06 9.45526461E-10 2 -2.69629241E+04-4.21641893E+02 1.10248337E+02-7.48530931E-01 2.13589783E-03 3 -2.39997506E-06 9.45526461E-10-2.69629241E+04-4.21641893E+02 4 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