!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! This CHEMKIN mechanism file is part of the ! ! Supplemental Material for ! ! ! ! An updated experimental and kinetic modeling study of n-heptane oxidation ! ! ! ! Kuiwen Zhang 1, Colin Banyon 1, John Bugler 1, Henry J. Curran 1* ! ! Anne Rodriguez,2 Olivier Herbinet,2 Frédérique Battin-Leclerc2 ! ! Christine B'Chir3, Karl Alexander Heufer3 ! ! ! ! 1 School of Chemistry, National University of Ireland Galway, Ireland ! ! 2 Laboratoire Réactions et Génie des Procédés, CNRS, Université de Lorraine, ! ! ENSIC, 1, rue Grandville, BP 20451, 54001 Nancy Cedex, France ! ! 3 Physico-Chemical Fundamentals of Combustion (PCFC), RWTH Aachen University, ! ! Schinkelstr. 8, 52062 Aachen ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! THERMO 300.000 1000.000 5000.000 AR G 5/97AR 1 0 0 0G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 N2 G 8/02N 2 0 0 0G 200.000 6000.00 1000.00 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 HE G 5/97HE 1 0 0 0 G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4 H2 TPIS78H 2 0 0 0G 200.000 6000.00 1000.00 1 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 H L 6/94H 1 0 0 0G 200.000 6000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 O2 RUS 89O 2 0 0 0G 200.000 6000.00 1000.00 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 O L 1/90O 1 0 0 0G 200.000 6000.00 1000.00 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 H2O L 5/89H 2 O 1 0 0G 200.000 6000.00 1000.00 1 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 OH IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 OHV 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 5.02650000E+04 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 5.00213000E+04 0.13588605E+01 4 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 HO2 T 1/09H 1O 2 0 0G 200.000 5000.00 1000.00 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 CO RUS 79C 1O 1 0 0G 200.000 6000.00 1000.00 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.00 1000.00 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 HOCO T05/06H 1 C 1 O 2 0 G 200.000 6000.00 1000.00 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 CH4 G 8/99C 1 H 4 0 0 G 200.000 6000.00 1000.00 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 CH3 IU0702C 1 H 3 0 0 G 200.000 6000.00 1000.00 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH2 IU3/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 CH2(S) IU6/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 C L 7/88C 1 0 0 0G 200.000 6000.00 1000.00 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 CH IU3/03C 1 H 1 0 0 G 200.000 6000.00 1000.00 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 CHV 073003C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10419559E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10393714E+06 0.03331587E+02 4 CH3O2H A 7/05C 1 H 4 O 2 0 G 200.000 6000.00 1000.00 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3O2 H 3C 1O 2 0G 300.000 5000.000 1374.000 11 6.47970487E+00 7.44401080E-03-2.52348555E-06 3.89577296E-10-2.25182399E-14 2 -1.56285441E+03-8.19477074E+00 1.97339205E+00 1.53542340E-02-6.37314891E-06 3 3.19930565E-10 2.82193915E-13 2.54278835E+02 1.69194215E+01 4 CH2O2H 9/ 1/12 C 1H 3O 2 0G 300.000 5000.000 1410.000 21 9.24697852E+00 4.60845541E-03-1.53501472E-06 2.34434830E-10-1.34573106E-14 2 4.11529953E+03-2.11503248E+01 2.88976454E+00 2.09465776E-02-1.75190772E-05 3 7.27819787E-09-1.18912344E-12 6.12390620E+03 1.23802076E+01 4 CH3OH T06/02C 1H 4 O 1 0 G 200.000 6000.00 1000.00 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH3O IU1/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4 CH2OH IU2/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2 -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4 CH2O T 5/11H 2C 1O 1 0G 200.000 6000.00 1000.00 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 HCO T 5/03C 1 H 1 O 1 0 G 200.000 6000.00 1000.00 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 HCOH MAR94 C 1H 2O 1 0G 300. 5000. 1398. 1 9.18749272E+00 1.52011152E-03-6.27603516E-07 1.09727989E-10-6.89655128E-15 2 7.81364593E+03-2.73434214E+01-2.82157421E+00 3.57331702E-02-3.80861580E-05 3 1.86205951E-08-3.45957838E-12 1.12956672E+04 3.48487757E+01 4 HO2CHO 6/26/95 THERMC 1H 2O 3 0G 300.000 5000.000 1378.00 21 9.87503878E+00 4.64663708E-03-1.67230522E-06 2.68624413E-10-1.59595232E-14 2 -3.80502496E+04-2.24939155E+01 2.42464726E+00 2.19706380E-02-1.68705546E-05 3 6.25612194E-09-9.11645843E-13-3.54828006E+04 1.75027796E+01 4 HOCH2O2H 9/ 1/12 C 1H 4O 3 0G 300.000 5000.000 1398.000 21 1.24531886E+01 7.18221110E-03-2.47029548E-06 3.85611737E-10-2.24774193E-14 2 -4.24862928E+04-3.58745197E+01 5.35189713E-01 3.73266553E-02-3.15299511E-05 3 1.30352583E-08-2.11473264E-12-3.86609415E+04 2.71776082E+01 4 HOCH2O2 9/ 1/12 C 1H 3O 3 0G 300.000 5000.000 1377.000 21 1.16406115E+01 5.72826040E-03-2.05362036E-06 3.29070695E-10-1.95188360E-14 2 -2.53505769E+04-3.07332064E+01 2.82068616E+00 2.47857094E-02-1.66186399E-05 3 4.79633095E-09-4.28087766E-13-2.22077036E+04 1.70599803E+01 4 OCH2O2H 7/21/14 THERMC 1H 3O 3 0G 300.000 5000.000 1418.000 31 1.29622491E+01 4.21948855E-03-1.54275194E-06 2.50413077E-10-1.49855537E-14 2 -1.81326406E+04-3.87016356E+01 4.46349361E-01 3.63049606E-02-3.26130978E-05 3 1.37050551E-08-2.20872791E-12-1.41972598E+04 2.72960376E+01 4 HOCH2O 2/16/99 THERMC 1H 3O 2 0G 300.000 5000.000 1452.000 11 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.41108840E+04-6.63865583E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.28023001E+04 7.46807254E+00 4 O2CHO 6/26/95 THERMC 1H 1O 3 0G 300.000 5000.000 1368.00 11 7.24075139E+00 4.63312951E-03-1.63693995E-06 2.59706693E-10-1.52964699E-14 2 -1.87027618E+04-6.49547212E+00 3.96059309E+00 1.06002279E-02-5.25713351E-06 3 1.01716726E-09-2.87487602E-14-1.73599383E+04 1.17807483E+01 4 HOCHO L 8/88H 2C 1O 2 0G 200.000 6000.00 1000.00 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 OCHO ATCT/AC 1 O 2 H 1 0 G 200.000 6000.000 1000.00 1 4.14394211E+00 5.59738818E-03-1.99794019E-06 3.16179193E-10-1.85614483E-14 2 -1.72459887E+04 5.07778617E+00 4.68825921E+00-4.14871834E-03 2.55066010E-05 3 -2.84473900E-08 1.04422559E-11-1.69867041E+04 4.28426480E+00-1.55992356E+04 4 C2H6 G 8/88C 2H 6 0 0G 200.000 6000.00 1000.00 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 C2H5 8/ 4/ 4 THERMC 2H 5 0 0G 300.000 5000.000 1387.000 11 5.88784390E+00 1.03076793E-02-3.46844396E-06 5.32499257E-10-3.06512651E-14 2 1.15065499E+04-8.49651771E+00 1.32730217E+00 1.76656753E-02-6.14926558E-06 3 -3.01143466E-10 4.38617775E-13 1.34284028E+04 1.71789216E+01 4 C2H5O2H 9/ 1/12 C 2H 6O 2 0G 300.000 5000.000 1390.000 31 1.04823538E+01 1.34779879E-02-4.62179078E-06 7.18618519E-10-4.17307436E-14 2 -2.46578171E+04-2.84294243E+01 1.83755328E+00 3.38053586E-02-2.37548140E-05 3 9.31974865E-09-1.58003428E-12-2.15814086E+04 1.80977584E+01 4 C2H5O2 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 21 9.50282570E+00 1.20429839E-02-4.09491581E-06 6.33049241E-10-3.66133788E-14 2 -7.37069391E+03-2.21717130E+01 3.90351912E+00 2.22599212E-02-1.01610079E-05 3 1.71709751E-09 1.88166738E-14-5.09654081E+03 8.98722750E+00 4 C2H4 8/12/15 C 2H 4 0 0G 300.000 5000.000 1392.000 01 5.07061289E+00 9.11140768E-03-3.10506692E-06 4.80733851E-10-2.78321396E-14 2 3.66391217E+03-6.64501414E+00 4.81118223E-01 1.83778060E-02-9.99633565E-06 3 2.73211039E-09-3.01837289E-13 5.44386648E+03 1.85867157E+01 4 C2H3 8/12/15 C 2H 3 0 0G 300.000 5000.000 1400.000 01 4.99675415E+00 6.55838271E-03-2.20921909E-06 3.39300272E-10-1.95316926E-14 2 3.34604382E+04-3.01451097E+00 1.25545094E+00 1.57481597E-02-1.12218328E-05 3 4.50915682E-09-7.74861577E-13 3.47435574E+04 1.69664043E+01 4 CHOCHO C 2H 2O 2 0G 300.000 5000.000 1386.000 11 9.75438561E+00 4.97645947E-03-1.74410483E-06 2.75586994E-10-1.61969892E-14 2 -2.95832896E+04-2.61878329E+01 1.88105120E+00 2.36386368E-02-1.83443295E-05 3 6.84842963E-09-9.92733674E-13-2.69280190E+04 1.59154793E+01 4 C2H3OOH 4/18/ 8 THERMC 2H 4O 2 0G 300.000 5000.000 1397.000 21 1.15749951E+01 8.09909174E-03-2.81808668E-06 4.42697954E-10-2.58998042E-14 2 -8.84852664E+03-3.43859117E+01 1.35644398E+00 3.37002447E-02-2.75988500E-05 3 1.14222854E-08-1.89488886E-12-5.49996692E+03 1.98354466E+01 4 C2H3OO H 3C 2O 2 G 298.150 2000.000 1000.00 1 6.04483828E+00 1.45511127E-02-7.50974622E-06 1.83488280E-09-1.66689681E-13 2 1.01699244E+04-3.71144913E+00 1.09784776E+00 2.95333237E-02-2.27744360E-05 3 7.20559155E-09-3.07929092E-13 1.13996101E+04 2.13563583E+01 4 CHCHO H 2C 2O 1 G 298.150 2000.000 1000.00 1 4.92632910E+00 9.71712147E-03-5.54855980E-06 1.53068537E-09-1.64742462E-13 2 2.89499494E+04 5.27874677E-01 2.33256751E+00 1.62952986E-02-9.72052177E-06 3 5.15124155E-10 1.03836514E-12 2.96585452E+04 1.39904923E+01 4 C2H2 G 1/91C 2 H 2 0 0 G 200.000 6000.00 1000.00 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 C2H T 5/10C 2 H 1 0 0 G 200.000 6000.00 1000.00 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1 0.42780340E+01 0.47562804E-02-0.16301009E-05 0.25462806E-09-0.14886379E-13 2 0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02-0.23855244E-05 3 -0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 4 C2H5OH 8/12/15 C 2H 6O 1 0G 300.000 5000.000 1402.000 21 8.14483865E+00 1.28314052E-02-4.29052743E-06 6.55971721E-10-3.76506611E-14 2 -3.24005526E+04-1.86241126E+01 2.15805861E-01 2.95228396E-02-1.68271048E-05 3 4.49484797E-09-4.02451543E-13-2.94851823E+04 2.45725052E+01 4 C2H5O 8/12/15 C 2H 5O 1 0G 300.000 5000.000 1467.000 11 8.19120635E+00 1.10391986E-02-3.75270536E-06 5.80275784E-10-3.35735146E-14 2 -5.66847208E+03-1.90131344E+01 2.90353584E+00 1.77256708E-02-2.69624757E-06 3 -3.45830533E-09 1.25224784E-12-3.28930290E+03 1.13545591E+01 4 PC2H4OH 8/12/15 C 2H 5O 1 0G 300.000 5000.000 1395.000 21 8.06750150E+00 1.06143554E-02-3.57999360E-06 5.50363760E-10-3.17051769E-14 2 -6.92747939E+03-1.53833428E+01 2.59479867E+00 2.27100669E-02-1.39473846E-05 3 4.70095591E-09-6.90044236E-13-4.91486975E+03 1.43240718E+01 4 SC2H4OH 8/12/15 C 2H 5O 1 0G 300.000 5000.000 1385.000 21 8.15007136E+00 1.02549305E-02-3.40137764E-06 5.17509965E-10-2.96128942E-14 2 -1.05014386E+04-1.73134615E+01 1.46281093E+00 2.39193995E-02-1.30667185E-05 3 3.10615465E-09-1.85896007E-13-8.00790323E+03 1.92547092E+01 4 O2C2H4OH 9/ 1/12 THERMC 2H 5O 3 0G 300.000 5000.000 1506.000 41 1.27503881E+01 1.11514325E-02-3.83473891E-06 5.98155829E-10-3.48372108E-14 2 -2.52770876E+04-3.54317608E+01 7.04009800E+00 1.59564166E-02 2.21097416E-06 3 -7.05197355E-09 2.08266026E-12-2.24524432E+04-1.75361758E+00 4 C2H4O2H 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 31 1.00590614E+01 1.13378955E-02-3.89403387E-06 6.06090687E-10-3.52212353E-14 2 4.24048653E+02-2.32086536E+01 2.75788364E+00 2.88271987E-02-2.08302264E-05 3 8.47401397E-09-1.48617610E-12 3.00153893E+03 1.59921711E+01 4 C2H4O1-2 L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 C2H3O1-2 A 1/05C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 CH3CHO L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 CH3CO IU2/03C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 CH2CHO T03/10C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 O2CH2CHO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1393.000 01 1.11807543E+01 9.14479256E-03-3.15089833E-06 4.91944238E-10-2.86639180E-14 2 -1.55790331E+04-2.87892740E+01-1.29465843E+00 4.44936393E-02-4.26577074E-05 3 2.07391950E-08-3.96828771E-12-1.18275628E+04 3.60778797E+01 4 HO2CH2CO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1386.000 01 1.04146322E+01 1.12680116E-02-5.17494839E-06 1.00333285E-09-6.68165911E-14 2 -1.40955672E+04-2.27894400E+01 2.22681686E+00 3.56781380E-02-3.26401909E-05 3 1.47651988E-08-2.64794380E-12-1.18735095E+04 1.91581197E+01 4 C2H3OH 2/ 3/ 9 THERMC 2H 4O 1 0G 300.000 5000.000 1410.000 11 8.32598158E+00 8.03387281E-03-2.63928405E-06 3.98410726E-10-2.26551155E-14 2 -1.83221436E+04-2.02080305E+01-1.27972260E-01 3.38506073E-02-3.30644935E-05 3 1.64858739E-08-3.19935455E-12-1.59914544E+04 2.30438601E+01 4 C2H2OH H 3C 2O 1 0G 300.000 5000.000 1401.000 11 8.20268447E+00 5.92989165E-03-1.99194448E-06 3.05794341E-10-1.76114732E-14 2 1.24881328E+04-1.89670436E+01 6.41642616E-01 2.61903633E-02-2.30385370E-05 3 1.02804704E-08-1.81971416E-12 1.48276951E+04 2.06750999E+01 4 CH2CO H 2C 2O 1 0G 300.00 5000.00 1000.00 1 5.35869367E+00 6.95641586E-03-2.64802637E-06 4.65067592E-10-3.08641820E-14 2 -7.90294013E+03-3.98525731E+00 1.81422511E+00 1.99008590E-02-2.21416008E-05 3 1.45028521E-08-3.98877068E-12-7.05394926E+03 1.36079359E+01 4 HCCO T 4/09H 1 C 2 O 1 0 G 200.000 6000.00 1000.00 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 HCCOH T12/09C 2 H 2 O 1 0 G 200.000 6000.00 1000.00 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 CH3CO3H 6/26/95 THERMC 2H 4O 3 0G 300.000 5000.000 1391.000 31 1.25060485E+01 9.47789695E-03-3.30402246E-06 5.19630793E-10-3.04233568E-14 2 -4.59856703E+04-3.79195947E+01 2.24135876E+00 3.37963514E-02-2.53887482E-05 3 9.67583587E-09-1.49266157E-12-4.24677831E+04 1.70668133E+01 4 CH3CO3 4/ 3/ 0 THERMC 2H 3O 3 0G 300.000 5000.000 1391.000 21 1.12522498E+01 8.33652672E-03-2.89014530E-06 4.52781734E-10-2.64354456E-14 2 -2.60238584E+04-2.96370457E+01 3.60373432E+00 2.70080341E-02-2.08293438E-05 3 8.50541104E-09-1.43846110E-12-2.34205171E+04 1.12014914E+01 4 CH3CO2 2/14/95 THERMC 2H 3O 2 0G 300.000 5000.000 1395.000 11 8.54059736E+00 8.32951214E-03-2.84722010E-06 4.41927196E-10-2.56373394E-14 2 -2.97290678E+04-2.03883545E+01 1.37440768E+00 2.49115604E-02-1.74308894E-05 3 6.24799508E-09-9.09516835E-13-2.72330150E+04 1.81405454E+01 4 CH3OCH3 2/11/14 THERMC 2H 6O 1 0G 300.000 5000.000 1999.000 21 6.03232751E+00 1.56155270E-02-5.50761030E-06 8.75666140E-10-5.17180562E-14 2 -2.52690354E+04-8.25885183E+00 2.05597390E+00 2.07019456E-02-5.00382376E-06 3 -1.62279885E-09 6.84330155E-13-2.35494445E+04 1.45029944E+01 4 CH3OCH2 2/11/14 THERMC 2H 5O 1 0G 300.000 5000.000 1395.000 11 6.62621974E+00 1.22219496E-02-4.12416696E-06 6.34127512E-10-3.65317390E-14 2 -3.33965890E+03-8.95305753E+00 1.58874948E+00 2.24414123E-02-1.19434933E-05 3 3.37160213E-09-4.15077249E-13-1.37208255E+03 1.87548958E+01 4 CH3OCH2O2H 2/12/14 THERMC 2H 6O 3 0G 300.000 5000.000 1404.000 31 1.28159161E+01 1.34818095E-02-4.50397729E-06 6.88229286E-10-3.94883680E-14 2 -4.06745921E+04-3.78047802E+01 1.05786981E+00 4.36787095E-02-3.46383899E-05 3 1.44808830E-08-2.46100643E-12-3.68851076E+04 2.43391936E+01 4 CH3OCH2O2 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1441.000 21 1.19179361E+01 1.19412867E-02-3.93526185E-06 5.95756132E-10-3.39597705E-14 2 -2.34231833E+04-3.20096863E+01 3.39930541E+00 3.09460407E-02-1.92548181E-05 3 5.76033887E-09-6.16081571E-13-2.04433218E+04 1.39429608E+01 4 CH2OCH2O2H 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1418.000 21 1.23892901E+01 1.11758961E-02-3.59249095E-06 5.34196366E-10-3.00536541E-14 2 -1.80551598E+04-3.29576862E+01 1.62245477E-01 4.76101093E-02-4.52046954E-05 3 2.18379311E-08-4.11295947E-12-1.46498100E+04 2.98253164E+01 4 O2CH2OCH2O2H 2/12/14 ERMC 2H 5O 5 0G 300.000 5000.000 1433.000 31 1.77378326E+01 1.13589899E-02-3.67382539E-06 5.49255712E-10-3.10405899E-14 2 -3.82903058E+04-5.66609932E+01 2.39977678E+00 5.39881943E-02-4.87969524E-05 3 2.19792134E-08-3.86106979E-12-3.37824638E+04 2.30683371E+01 4 HO2CH2OCHO 2/12/14 THERMC 2H 4O 4 0G 300.000 5000.000 1386.000 31 1.57136128E+01 9.64430166E-03-3.44136025E-06 5.49722196E-10-3.25360322E-14 2 -6.29409094E+04-5.29505242E+01 1.21909586E+00 4.28858235E-02-3.17634222E-05 3 1.11542676E-08-1.49753153E-12-5.79287926E+04 2.49759193E+01 4 OCH2OCHO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1523.000 21 1.24013200E+01 7.83738243E-03-2.82992688E-06 4.55558739E-10-2.71061389E-14 2 -4.68453470E+04-3.78084549E+01 1.89539692E+00 2.74118545E-02-1.36476090E-05 3 1.26325603E-09 5.17970476E-13-4.27879440E+04 2.02333278E+01 4 HOCH2OCO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1443.000 11 1.11498410E+01 9.34736520E-03-3.35541548E-06 5.38037115E-10-3.19260183E-14 2 -4.75012119E+04-2.95983867E+01 5.95255071E+00 8.42196282E-03 1.36741678E-05 3 -1.46786275E-08 3.84143533E-12-4.44470269E+04 2.85657217E+00 4 CH3OCH2O 5/15/14 THERMC 2H 5O 2 0G 300.000 5000.000 1523.000 31 9.81288609E+00 1.21313106E-02-4.30285768E-06 6.84443177E-10-4.03862658E-14 2 -2.50760742E+04-2.51866352E+01 5.63414373E+00 8.92830283E-03 1.37225633E-05 3 -1.40497059E-08 3.54625624E-12-2.22825214E+04 1.93588846E+00 4 CH3OCHO T 6/08C 2 H 4 O 2 0 G 200.000 6000.00 1000.00 1 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.68316521E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.55713267E+04 7.50341113E-01-4.37330508E+04 4 CH3OCO 5/ 8/ 3 THERMC 2H 3O 2 0G 300.000 5000.000 1601.000 21 9.73659803E+00 7.42432713E-03-2.65641779E-06 4.25031143E-10-2.51824924E-14 2 -2.36015721E+04-2.36353471E+01 4.16215406E+00 1.38037511E-02-3.08486109E-07 3 -4.56430814E-09 1.46909632E-12-2.10130301E+04 8.64301044E+00 4 CH2OCHO 4/15/ 8 THERMC 2H 3O 2 0G 300.000 5000.000 1442.000 21 1.00960096E+01 7.19887066E-03-2.59813465E-06 4.18110812E-10-2.48723387E-14 2 -2.36389018E+04-2.71144175E+01 2.31031671E+00 1.80474065E-02-2.71519637E-06 3 -4.60918579E-09 1.70037078E-12-2.02910878E+04 1.71549722E+01 4 C3H8 8/12/15 C 3H 8 0 0G 300.000 5000.000 1390.000 21 9.15541310E+00 1.72574139E-02-5.85614868E-06 9.04190155E-10-5.22523772E-14 2 -1.75762439E+04-2.77418510E+01 2.40878470E-01 3.39548599E-02-1.60930874E-05 3 2.83480628E-09 2.78195172E-14-1.40362853E+04 2.16500800E+01 4 IC3H7 8/12/15 C 3H 7 0 0G 298.0 6000.0 1000.0 1 6.70775549E+00 1.74048076E-02-6.07615926E-06 9.60084351E-10-5.65656490E-14 2 7.55377821E+03-1.03686516E+01-8.97467137E-01 4.15744022E-02-4.94778349E-05 3 4.56493655E-08-1.79085437E-11 9.93950407E+03 2.92641758E+01 4 NC3H7 8/12/15 C 3H 7 0 0G 298.0 6000.0 1000.0 1 7.48614243E+00 1.65769478E-02-5.74876481E-06 9.04103694E-10-5.30867231E-14 2 8.93710008E+03-1.42595379E+01-2.20120865E+00 5.29641653E-02-7.23640506E-05 3 6.36996940E-08-2.29332581E-11 1.15130744E+04 3.43669174E+01 4 NC3H7O2H 8/12/15 C 3H 8O 2 0G 300.000 5000.000 1392.000 41 1.42246236E+01 1.74340964E-02-5.97063522E-06 9.27753851E-10-5.38585168E-14 2 -2.88159737E+04-4.74357865E+01 1.35815897E+00 4.56683952E-02-2.91646368E-05 3 9.41701313E-09-1.22337394E-12-2.41528416E+04 2.23322825E+01 4 NC3H7O2 8/12/15 C 3H 7O 2 0G 300.000 5000.000 1390.000 31 1.32753283E+01 1.61303126E-02-5.52348308E-06 8.58197168E-10-4.98172586E-14 2 -1.16032968E+04-4.15091215E+01 2.13311681E+00 3.96692045E-02-2.37570127E-05 3 6.96020417E-09-7.82576856E-13-7.46687112E+03 1.92444565E+01 4 IC3H7O2H 8/12/15 C 3H 8O 2 0G 300.000 5000.000 1405.000 41 1.44896107E+01 1.68268026E-02-5.67601391E-06 8.72850837E-10-5.02993991E-14 2 -3.06478491E+04-5.01352281E+01 1.77384705E+00 4.75813498E-02-3.43745304E-05 3 1.31405381E-08-2.06922904E-12-2.63458844E+04 1.77669753E+01 4 IC3H7O2 8/12/15 C 3H 7O 2 0G 300.000 5000.000 1407.000 31 1.35268120E+01 1.54306581E-02-5.17464218E-06 7.92548669E-10-4.55415379E-14 2 -1.33946348E+04-4.40461451E+01 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1.43314525E-08-2.29776083E-12-1.86065694E+04 7.18655005E+00 4 C3H6OOH2-1O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1404.000 51 1.91044980E+01 1.44076100E-02-4.72127814E-06 7.12631642E-10-4.05578490E-14 2 -2.50270510E+04-6.63747978E+01 3.99085043E+00 5.31865338E-02-4.28597948E-05 3 1.77187019E-08-2.92768695E-12-2.02143526E+04 1.34150719E+01 4 C3KET12 10/17/12 C 3H 6O 3 0G 300.000 5000.000 1385.000 41 1.70187760E+01 1.32097361E-02-4.67054741E-06 7.41411770E-10-4.36869787E-14 2 -4.23572589E+04-5.92615939E+01 1.03882879E+00 5.34180080E-02-4.47684141E-05 3 1.94651680E-08-3.45055244E-12-3.70308881E+04 2.56511209E+01 4 C3KET13 10/17/12 C 3H 6O 3 0G 300.000 5000.000 1508.000 41 1.73612692E+01 1.32330813E-02-4.75332110E-06 7.62529227E-10-4.52613717E-14 2 -4.06248060E+04-6.17768199E+01 4.74956819E+00 3.14080991E-02-6.83838427E-06 3 -5.67123901E-09 2.27686972E-12-3.51924570E+04 9.83753744E+00 4 C3H51-2,3OOH 8/26/3 THRMC 3H 7O 4 0G 300.000 5000.000 1386.000 61 2.12378169E+01 1.39519596E-02-4.94539222E-06 7.86381389E-10-4.63925564E-14 2 -1.92864584E+04-7.69636561E+01 2.55619708E+00 6.13504487E-02-5.23205391E-05 3 2.28208029E-08-4.02231508E-12-1.31353414E+04 2.21043799E+01 4 C3H52-1,3OOH 8/26/3 THRMC 3H 7O 4 0G 300.000 5000.000 1379.000 61 2.02817964E+01 1.48155431E-02-5.25503386E-06 8.35963453E-10-4.93308915E-14 2 -1.80085066E+04-7.22688262E+01 4.12253742E+00 5.19553611E-02-3.83733727E-05 3 1.45851637E-08-2.29820536E-12-1.22759164E+04 1.48367359E+01 4 C3H5O1-2OOH-3 10/13 THERC 3H 6O 3 0G 300.000 5000.000 1432.000 31 1.57042382E+01 1.30255692E-02-4.23544254E-06 6.35555595E-10-3.60110207E-14 2 -2.77269333E+04-5.51895464E+01-3.25001215E+00 6.65787151E-02-6.18859778E-05 3 2.84638649E-08-5.08511634E-12-2.22371240E+04 4.30381280E+01 4 C3H5O1-3OOH-2 10/13 THERC 3H 6O 3 0G 300.000 5000.000 1434.000 21 1.44493479E+01 1.36372560E-02-4.25836513E-06 6.20006211E-10-3.43451580E-14 2 -2.77372360E+04-5.06099103E+01-4.43959178E+00 7.16532928E-02-7.15032351E-05 3 3.51737842E-08-6.63682938E-12-2.27250412E+04 4.56394038E+01 4 C3H6O1-2 A01/05C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 8.01491079E+00 1.73919953E-02-6.26027968E-06 1.01188256E-09-6.06239111E-14 2 -1.51980838E+04-1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05 3 -8.60387185E-08 3.51371393E-11-1.28446646E+04 1.04244994E+01-1.11564001E+04 4 C3H6O1-3 A11/04C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 6.80716906E+00 1.88824545E-02-6.79082475E-06 1.09713919E-09-6.57154952E-14 2 -1.36547629E+04-1.35382154E+01 5.15283752E+00-1.86401716E-02 1.29980652E-04 3 -1.58629974E-07 6.20668783E-11-1.13243512E+04 4.73561224E+00-9.75233898E+03 4 C3H6 8/12/15 C 3H 6 0 0G 298.000 6000.000 1000.000 01 6.59032304E+00 1.52592866E-02-5.30369441E-06 8.35510888E-10-4.91215549E-14 2 -2.47481113E+02-1.15748238E+01-1.54606737E+00 4.36553128E-02-5.61392417E-05 3 4.98421927E-08-1.84798923E-11 2.07056233E+03 2.99232495E+01 4 C3H5-A 8/12/15 C 3H 5 0 0G 298.000 6000.000 1000.000 01 7.37604097E+00 1.23449782E-02-4.26463882E-06 6.69045835E-10-3.92202554E-14 2 1.77332960E+04-1.61758204E+01-3.32899442E+00 5.38423469E-02-7.65500752E-05 3 6.35512285E-08-2.14283003E-11 2.03420628E+04 3.68038362E+01 4 C3H5-S 8/12/15 C 3H 5 0 0G 300.000 5000.000 1390.000 11 7.95954498E+00 1.11163183E-02-3.75197834E-06 5.77246260E-10-3.32768957E-14 2 2.80567891E+04-1.79800372E+01 1.61793372E+00 2.44803904E-02-1.41856503E-05 3 4.16402233E-09-4.90904795E-13 3.04291037E+04 1.66341443E+01 4 C3H5-T 8/12/15 C 3H 5 0 0G 300.000 5000.000 1376.000 11 7.69949212E+00 1.17803985E-02-4.07791749E-06 6.38119222E-10-3.72229675E-14 2 2.61747145E+04-1.68305890E+01 2.29256998E+00 1.98527646E-02-6.42635654E-06 3 -5.90016395E-10 5.05491095E-13 2.85773377E+04 1.39407124E+01 4 CC3H6 C 3H 6O 0 0G 200.000 6000.000 1000. 1 6.21663437E+00 1.65393591E-02-5.90075838E-06 9.48095199E-10-5.65661522E-14 2 2.95937491E+03-1.36041009E+01 2.83278674E+00-5.21028618E-03 9.29583210E-05 3 -1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03 4 C3H5O KPS12 C 3H 5O 1 0G 300.000 5000.000 1402.000 01 1.02638186E+01 1.17609932E-02-3.89837957E-06 5.92650815E-10-3.38867417E-14 2 7.25938472E+03-2.75108651E+01 8.24068673E-01 3.46749909E-02-2.51786795E-05 3 9.56781953E-09-1.48085302E-12 1.04203725E+04 2.28283070E+01 4 CH2CHOCH2 8/ 8/15 C 3H 5O 1 0G 300.000 5000.000 1384.000 21 1.20076931E+01 1.05055204E-02-3.69920541E-06 5.85629983E-10-3.44431587E-14 2 6.97311613E+03-3.75189859E+01 1.15350351E+00 3.51253596E-02-2.50071619E-05 3 9.00715632E-09-1.32376643E-12 1.08300872E+04 2.10606652E+01 4 CH3CHCHO C 3H 5O 1 0G 300.000 5000.000 1424.000 21 1.06781476E+01 1.12805711E-02-3.89010759E-06 6.07617268E-10-3.54120848E-14 2 -7.73234209E+03-3.24971238E+01 1.47166733E+00 2.69251618E-02-1.00248013E-05 3 -1.13421435E-09 1.03416658E-12-4.04142023E+03 1.88722472E+01 4 AC4H7OOH 6/17/13 THERMC 4H 8O 2 0G 300.000 5000.000 1395.000 41 1.47661443E+01 2.12235231E-02-7.09403390E-06 1.08423759E-09-6.22145708E-14 2 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3.16215366E-02-1.73664942E-05 3 4.18927663E-09-2.79899620E-13-2.12643496E+04 1.88313766E+01 4 C3H5OH T06/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 CH2CCH2OH 9/ 8/95 THERMC 3H 5O 1 0G 300.000 5000.000 1372.00 21 9.70702027E+00 1.13972660E-02-3.77993962E-06 5.75209277E-10-3.29229125E-14 2 9.13212884E+03-2.25012933E+01 2.88422544E+00 2.42428071E-02-1.14152268E-05 3 1.71775334E-09 1.42177454E-13 1.17935615E+04 1.52102335E+01 4 C3H4-P T 2/90H 4 C 3 0 0 G 200.000 6000.00 1000.00 1 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 C3H4-A L 8/89C 3 H 4 0 0 G 200.000 6000.00 1000.00 1 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1.64473301E-02-5.79961988E-06 9.19149624E-10-5.41037382E-14 2 -4.47115295E+04-8.37725285E+01-7.24231793E-01 7.26648886E-02-6.04779190E-05 3 2.54348857E-08-4.30152907E-12-3.72936909E+04 3.56276963E+01 4 NC4KET13 C 4H 8O 3 0G 300.000 5000.000 1411.000 51 1.93085398E+01 1.73455091E-02-5.85046818E-06 9.00297947E-10-5.19274609E-14 2 -4.51023813E+04-7.04869509E+01 3.31775682E+00 5.28482064E-02-3.43211665E-05 3 1.04562704E-08-1.12796519E-12-3.94868388E+04 1.58443308E+01 4 NC4KET14 C 4H 8O 3 0G 300.000 5000.000 1385.000 51 1.89231898E+01 1.82270124E-02-6.27434124E-06 9.78729382E-10-5.69844333E-14 2 -4.32508875E+04-6.78717188E+01 2.92378737E+00 5.07578011E-02-2.88360718E-05 3 6.64649914E-09-2.83907499E-13-3.72946444E+04 1.96328202E+01 4 NC4KET21 C 4H 8O 3 0G 300.000 5000.000 1389.000 51 2.10786402E+01 1.61788162E-02-5.53076294E-06 8.59641186E-10-4.99535144E-14 2 -4.57563821E+04-7.88014765E+01-3.88449068E-01 6.92735051E-02-5.58731127E-05 3 2.25791086E-08-3.63900158E-12-3.86875801E+04 3.52948090E+01 4 NC4KET23 C 4H 8O 3 0G 300.000 5000.000 1411.000 51 1.76877593E+01 1.84820224E-02-6.18384585E-06 9.45792334E-10-5.42981801E-14 2 -4.78594254E+04-6.06681612E+01 3.56926969E+00 5.20285891E-02-3.64134216E-05 3 1.32007682E-08-1.93576774E-12-4.30650503E+04 1.48669401E+01 4 NC4KET24 C 4H 8O 3 0G 300.000 5000.000 1394.000 51 1.74146206E+01 1.92744267E-02-6.57971403E-06 1.02023879E-09-5.91418353E-14 2 -4.60663138E+04-5.80320911E+01 3.12062686E+00 5.01343936E-02-3.10194950E-05 3 9.36512355E-09-1.07548923E-12-4.08644270E+04 1.96071994E+01 4 C4H71-3OOH C 4H 8O 2 0G 300.000 5000.000 1392.000 41 1.92985494E+01 1.54534427E-02-5.25460431E-06 8.13772446E-10-4.71689947E-14 2 -1.85003480E+04-7.49926639E+01-1.50977396E+00 6.85369305E-02-5.75193633E-05 3 2.43179107E-08-4.09788488E-12-1.18018961E+04 3.50420113E+01 4 C4H71-3,4OOH C 4H 9O 4 0G 300.000 5000.000 1400.000 71 2.18394783E+01 1.98802807E-02-6.81505369E-06 1.05975117E-09-6.15560073E-14 2 -2.09468667E+04-7.79984909E+01 2.56890026E+00 6.71962184E-02-5.16999792E-05 3 2.05770379E-08-3.32914310E-12-1.45125600E+04 2.46332539E+01 4 C4H72-3,4OOH C 4H 9O 4 0G 300.000 5000.000 1395.000 71 2.14626449E+01 2.02946207E-02-6.97889021E-06 1.08750673E-09-6.32605387E-14 2 -2.22196721E+04-7.60671568E+01 3.85542428E+00 6.05523559E-02-4.18122063E-05 3 1.46680029E-08-2.07881996E-12-1.60359412E+04 1.87734959E+01 4 HO2CH2CHO 9/ 8/14 C 2H 4O 3 0G 300.000 5000.000 1391.000 31 1.51554685E+01 7.57240000E-03-2.72693024E-06 4.38217189E-10-2.60434287E-14 2 -3.41419680E+04-5.01255068E+01-1.32768631E+00 5.21618601E-02-4.97327645E-05 3 2.31272366E-08-4.20787867E-12-2.90608844E+04 3.61860491E+01 4 IC4H10 8/12/15 C 4H 10 0 0G 300.000 5000.000 1397.000 31 1.26422737E+01 2.14133551E-02-7.26711536E-06 1.12207226E-09-6.48434177E-14 2 -2.28293782E+04-4.66059659E+01-1.07413829E+00 5.24618320E-02-3.42407949E-05 3 1.18817533E-08-1.73238254E-12-1.79218932E+04 2.74851665E+01 4 IC4H9 8/12/15 C 4H 9 0 0G 300.000 5000.000 1397.000 31 1.23261837E+01 1.92057770E-02-6.52063623E-06 1.00704497E-09-5.82038734E-14 2 2.50995714E+03-4.13478742E+01 1.20802408E-01 4.73187324E-02-3.16440251E-05 3 1.14229699E-08-1.74784642E-12 6.84032915E+03 2.44291032E+01 4 TC4H9 8/12/15 C 4H 9 0 0G 300.000 5000.000 1380.000 31 1.02682832E+01 2.09965262E-02-7.14945754E-06 1.10648358E-09-6.40498314E-14 2 1.57542675E+02-3.00960941E+01 1.05841769E+00 3.41133739E-02-9.03156779E-06 3 -2.95313136E-09 1.41436845E-12 4.22699258E+03 2.23965051E+01 4 TC4H9O T08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 IC4H9O A08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 IC4H8O 9/ 1/12 C 4H 8O 1 0G 300.000 5000.000 1394.000 21 1.40433578E+01 2.05733637E-02-9.09519220E-06 1.73417298E-09-1.14908544E-13 2 -3.62275308E+04-6.90009668E+01-5.02573822E+00 7.51340960E-02-6.88668822E-05 3 3.12223247E-08-5.60128818E-12-3.07481413E+04 2.96284295E+01 4 IC3H7CHO 2/22/96 THERMC 4H 8O 1 0G 300.000 5000.000 1391.000 31 1.37501656E+01 1.83126722E-02-6.28572629E-06 9.78250756E-10-5.68538653E-14 2 -3.26936771E+04-4.77270548E+01-2.73021382E-01 4.89696307E-02-3.12770049E-05 3 1.00052945E-08-1.27512074E-12-2.76054737E+04 2.83451139E+01 4 IC3H7CO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33305736E+01 1.61873930E-02-5.56711402E-06 8.67575951E-10-5.04696549E-14 2 -1.37307001E+04-4.33958746E+01 5.03452639E-01 4.41607510E-02-2.82139091E-05 3 8.93548675E-09-1.11327422E-12-9.07755468E+03 2.61991461E+01 4 IC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33102250E+01 1.62097959E-02-5.57575891E-06 8.69003718E-10-5.05554202E-14 2 -7.62177931E+03-4.25050854E+01 5.21481767E-01 4.43114357E-02-2.86617314E-05 3 9.30319894E-09-1.20761563E-12-2.99677086E+03 2.68182130E+01 4 TC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1389.000 21 1.31013047E+01 1.66391865E-02-5.68457623E-06 8.81808351E-10-5.11290161E-14 2 -1.30638647E+04-4.42705813E+01 1.87052762E+00 4.14869677E-02-2.66815701E-05 3 9.01531610E-09-1.27870633E-12-8.97730744E+03 1.66174178E+01 4 IC3H5CHO C 4H 6O 1 0G 300.000 5000.000 1396.000 21 1.33892118E+01 1.39115420E-02-4.75820958E-06 7.38736618E-10-4.28606559E-14 2 -1.97917448E+04-4.60146004E+01 1.09372823E+00 4.43315368E-02-3.41918451E-05 3 1.39369607E-08-2.33791460E-12-1.56745978E+04 1.94458467E+01 4 TC3H6O2CHO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1386.00 41 1.85534443E+01 1.68774389E-02-5.90752965E-06 9.31518085E-10-5.46345187E-14 2 -2.85447191E+04-6.82486667E+01 2.17883383E+00 5.41595832E-02-3.83435886E-05 3 1.38308104E-08-2.04190147E-12-2.27394154E+04 2.00751264E+01 4 IC3H5O2HCHO 8/2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06288832E+01 1.48625539E-02-5.25305276E-06 8.33772951E-10-4.91277401E-14 2 -2.27589076E+04-7.82962888E+01 2.05984770E+00 5.82331716E-02-4.37672100E-05 3 1.63249918E-08-2.43462051E-12-1.63496250E+04 2.13687921E+01 4 TC3H6O2HCO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06472678E+01 1.48526500E-02-5.25104875E-06 8.33619219E-10-4.91256069E-14 2 -2.88719869E+04-7.95951389E+01 2.03864428E+00 5.80421003E-02-4.32123528E-05 3 1.58792094E-08-2.32209543E-12-2.24284673E+04 2.03680990E+01 4 TC3H6OCHO 8/25/95 THERMC 4H 7O 2 0G 300.000 5000.000 1394.00 31 1.70371287E+01 1.54400645E-02-5.28332886E-06 8.21085347E-10-4.76898429E-14 2 -2.75871941E+04-6.37271230E+01 3.70830259E-01 5.38475661E-02-3.82477565E-05 3 1.32882237E-08-1.79228730E-12-2.18391262E+04 2.58142112E+01 4 IC3H6CO 03/03/95 THERMC 4H 6O 1 0G 300.000 5000.000 1397.00 41 1.32548232E+01 1.40142787E-02-4.78910215E-06 7.42924342E-10-4.30737566E-14 2 -2.00529779E+04-4.44810221E+01 2.28039055E+00 4.17016989E-02-3.25089661E-05 3 1.37243419E-08-2.40573132E-12-1.63939712E+04 1.38187714E+01 4 IC3H5CO C 4H 5O 1 0G 300.000 5000.000 1396.000 21 1.29634401E+01 1.17954996E-02-4.04361488E-06 6.28771516E-10-3.65209867E-14 2 -8.26519462E+02-4.20562575E+01 1.87306990E+00 3.95188508E-02-3.11404053E-05 3 1.28844447E-08-2.18165308E-12 2.85270691E+03 1.68774016E+01 4 IC3H4CHO-A C 4H 5O 1 0G 300.000 5000.000 1392.000 11 1.41736959E+01 1.09161978E-02-3.69020878E-06 5.69228087E-10-3.29023246E-14 2 -1.92867979E+03-5.02663740E+01 7.64345054E-01 4.45242412E-02-3.61033720E-05 3 1.48295287E-08-2.43809290E-12 2.44732544E+03 2.08541848E+01 4 SC4H7OH-I L 2/00C 4H 8O 1 0G 300.000 5000.000 1395.000 31 1.30299481E+01 1.83782479E-02-6.18529878E-06 9.49578099E-10-5.46526348E-14 2 -3.10723026E+04-4.22891828E+01 2.70103499E+00 4.17950180E-02-2.67860575E-05 3 9.38191037E-09-1.41171285E-12-2.73561190E+04 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7.85787048E-02-7.68006410E-05 3 3.79206120E-08-7.33203833E-12-3.51140091E+04 2.80064858E+01 4 C4H6OHOOH1-3-4 C 4H 8O 3 0G 300.000 5000.000 1391.000 51 1.93445152E+01 1.82185729E-02-6.34491630E-06 9.97097673E-10-5.83420009E-14 2 -3.79952136E+04-6.88144861E+01 9.44277749E-01 6.34330602E-02-4.99455695E-05 3 2.05720571E-08-3.48143957E-12-3.17827282E+04 2.92923796E+01 4 C4H6OHOOH1-2-3 C 4H 8O 3 0G 300.000 5000.000 1403.000 51 2.32793098E+01 1.38280934E-02-4.61330737E-06 7.05319574E-10-4.05174739E-14 2 -4.26348237E+04-9.51979841E+01-2.88475927E+00 9.16099207E-02-9.37152074E-05 3 4.66406895E-08-8.92736049E-12-3.52899912E+04 3.92851633E+01 4 HOCH2CHO 9/24/15 C 2H 4O 2 0G 300.000 5000.000 1680.000 21 7.99598542E+00 1.20664034E-02-4.43693399E-06 7.25167046E-10-4.36535460E-14 2 -4.09020567E+04-1.33754312E+01 4.35084369E+00 1.50412895E-02-5.95083030E-07 3 -3.75736217E-09 1.09353598E-12-3.91654526E+04 8.09610238E+00 4 C4H71-4OOH C 4H 8O 2 0G 300.000 5000.000 1392.000 41 1.59871304E+01 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1.13486298E-08-1.48529245E-12-5.61786232E+03 1.51509867E+01 4 C4H6O2-1OOH4 C 4H 7O 3 0G 300.000 5000.000 1364.000 41 2.05164800E+01 1.55727845E-02-5.54197222E-06 8.83592649E-10-5.22241946E-14 2 -9.30030707E+03-7.46630628E+01 5.38344712E+00 4.47089832E-02-2.43630482E-05 3 5.07835349E-09-1.20805939E-13-3.40711224E+03 8.84731441E+00 4 HOCH2COCH2 C 3H 5O 2 0G 300.000 5000.000 1363.000 31 1.27106963E+01 1.15513960E-02-3.95951917E-06 6.16237371E-10-3.58328248E-14 2 -2.71538154E+04-3.67129478E+01 4.98634970E+00 2.51766916E-02-1.10893306E-05 3 1.12011467E-09 2.89491135E-13-2.40047973E+04 6.38258616E+00 4 HOCH2CO 9/25/15 C 2H 3O 2 0G 300.000 5000.000 1487.000 21 9.43496508E+00 7.68897340E-03-2.74959280E-06 4.39772312E-10-2.60488233E-14 2 -2.29700136E+04-2.04618579E+01 5.12916864E+00 9.07172819E-03 6.49228146E-06 3 -8.56591893E-09 2.31070825E-12-2.06151607E+04 5.73007596E+00 4 HOCHCHO 9/25/15 C 2H 3O 2 0G 300.000 5000.000 1680.000 21 9.99251726E+00 7.77560619E-03-2.94238616E-06 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5.99220385E-02-3.84711370E-05 3 1.16653123E-08-1.26664695E-12-2.57207120E+04 1.60217605E+01 4 PC4H8CHO-4O2 10/8/15 C 5H 9O 3 0G 300.000 5000.000 1385.000 51 2.12856144E+01 2.12771293E-02-7.31814716E-06 1.14082494E-09-6.63900040E-14 2 -3.02079416E+04-7.82029614E+01 3.37850952E+00 5.77659231E-02-3.28975023E-05 3 7.80995858E-09-4.14571925E-13-2.35309122E+04 1.97380195E+01 4 C4H7CHO-2 10/8/15 THERMC 5H 8O 1 0G 300.000 5000.000 1390.000 31 1.62588601E+01 1.87787531E-02-6.45805165E-06 1.00641261E-09-5.85466414E-14 2 -2.44023233E+04-5.96450353E+01 3.69688874E-04 5.71382743E-02-4.15287925E-05 3 1.58289787E-08-2.49867087E-12-1.87655817E+04 2.75869712E+01 4 C4H7CHO-3 10/8/15 THERMC 5H 8O 1 0G 300.000 5000.000 1385.000 31 1.55930799E+01 1.96344789E-02-6.81722246E-06 1.06912344E-09-6.24665079E-14 2 -2.08408048E+04-5.47830431E+01 4.14190085E-01 5.12150376E-02-3.06682310E-05 3 8.72168876E-09-9.15725235E-13-1.51552520E+04 2.81574532E+01 4 C4H7CHO-4 10/8/15 THERMC 5H 8O 1 0G 300.000 5000.000 2020.000 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5.09715972E-02-2.97744827E-05 3 7.64275255E-09-5.47753503E-13-1.19838512E+04 1.91969246E+01 4 CH3CH2CHCOCH3 10/6/15 C 5H 9O 1 0G 300.000 5000.000 1428.000 41 1.53040392E+01 2.03924168E-02-6.74389287E-06 1.02444156E-09-5.85693457E-14 2 -1.95765010E+04-4.96835091E+01 3.62180151E+00 3.78869197E-02-9.52099354E-06 3 -4.70140858E-09 2.11456934E-12-1.46643385E+04 1.63246571E+01 4 CH3CHCH2COCH3 10/6/15 C 5H 9O 1 0G 300.000 5000.000 1313.000 41 1.45647685E+01 2.10276788E-02-6.95711397E-06 1.05654321E-09-6.03737583E-14 2 -1.54618001E+04-4.55117654E+01 3.82775077E+00 3.59153332E-02-6.78571299E-06 3 -6.24819689E-09 2.43917244E-12-1.08496104E+04 1.55399306E+01 4 CH2CH2CH2COCH3 10/6/15 C 5H 9O 1 0G 300.000 5000.000 2010.000 41 1.36121876E+01 2.29083157E-02-7.89568575E-06 1.23743112E-09-7.24018569E-14 2 -1.31339181E+04-4.00994585E+01 2.03928898E+00 4.76715898E-02-2.60373643E-05 3 6.44110554E-09-5.11322699E-13-9.14243040E+03 2.25010591E+01 4 CH2CH2COC2H5 10/6/15 C 5H 9O 1 0G 300.000 5000.000 1418.000 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2.44876194E-02-8.29372543E-06 1.27921101E-09-7.38804613E-14 2 -2.12567818E+04-5.74573295E+01 5.41167710E-01 5.66862244E-02-2.94678472E-05 3 5.84904634E-09-3.31866473E-14-1.50943752E+04 3.18827466E+01 4 C5H10OH15 10/ 7/15 THERMC 5H 11O 1 0G 300.000 5000.000 1400.000 51 1.74868543E+01 2.39842944E-02-8.13298324E-06 1.25529418E-09-7.25301446E-14 2 -1.97969015E+04-6.14612340E+01-3.94307021E-01 6.50012333E-02-4.38043364E-05 3 1.52539819E-08-2.16516288E-12-1.35258816E+04 3.48138101E+01 4 C5H10OH-1O2 10/ 8/15 C 5H 11O 3 0G 300.000 5000.000 1396.000 61 2.29458771E+01 2.45179524E-02-8.42764796E-06 1.31282727E-09-7.63477543E-14 2 -4.34982351E+04-8.92569973E+01 1.87266560E+00 7.35120790E-02-5.19769726E-05 3 1.89528387E-08-2.82611232E-12-3.61605500E+04 2.39948500E+01 4 C5H10OH-2O2 10/ 8/15 C 5H 11O 3 0G 300.000 5000.000 1406.000 61 2.28162462E+01 2.40750309E-02-8.15387271E-06 1.25759554E-09-7.26292545E-14 2 -4.09893865E+04-8.60865796E+01 1.54218231E+00 7.57844091E-02-5.63028041E-05 3 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1.70640907E-09-9.87758061E-14 2 -1.04808866E+04-9.19784905E+01-1.71853441E+00 8.82613783E-02-6.03140500E-05 3 2.15862289E-08-3.19690882E-12-1.95255748E+03 3.86048681E+01 4 H15DE25DM-S C 8H 13 0 0G 300.000 5000.000 1395.000 41 2.21422958E+01 3.06966055E-02-1.04617380E-05 1.62037747E-09-9.38578511E-14 2 6.56045671E+03-9.04059585E+01-2.04235551E+00 8.66261688E-02-5.99110976E-05 3 2.15551630E-08-3.18976697E-12 1.50224279E+04 3.96917763E+01 4 H15DE25DM-A C 8H 13 0 0G 300.000 5000.000 1391.000 41 2.33282646E+01 2.93694154E-02-9.94258906E-06 1.53368063E-09-8.86030202E-14 2 7.37319036E+03-9.55902415E+01-2.21863377E+00 8.91652629E-02-6.33360636E-05 3 2.32007379E-08-3.46329567E-12 1.61971179E+04 4.15116620E+01 4 H15DE25DM-AO C 8H 13O 1 0G 300.000 5000.000 1378.000 51 2.50985951E+01 3.15085628E-02-1.10076915E-05 1.73332426E-09-1.01557468E-13 2 -2.49465338E+03-1.01097942E+02 3.03691957E+00 7.50640438E-02-4.17779534E-05 3 1.07915725E-08-9.97734397E-13 6.11649780E+03 2.04746031E+01 4 H15DE25DM-SO C 8H 13O 1 0G 300.000 5000.000 1388.000 51 2.60152179E+01 3.04295766E-02-1.05676513E-05 1.65746547E-09-9.68470091E-14 2 -4.79568520E+03-1.06442472E+02 9.30464015E-01 8.71669873E-02-5.99582593E-05 3 2.15026041E-08-3.21687573E-12 4.19310073E+03 2.90924508E+01 4 H15DE2M-T C 7H 11 0 0G 300.000 5000.000 1389.000 41 1.90144729E+01 2.61932198E-02-9.01183878E-06 1.40455988E-09-8.17075251E-14 2 2.35551101E+04-7.15568628E+01 3.88856066E-01 6.70215700E-02-4.29671268E-05 3 1.42489875E-08-1.96105571E-12 3.03627273E+04 2.95444186E+01 4 IC4H7CHO C 5H 8O 1 0G 300.000 5000.000 1391.000 31 1.59171638E+01 1.93357284E-02-6.70857943E-06 1.05155191E-09-6.14175906E-14 2 -2.16140735E+04-5.67616631E+01-1.20982776E+00 5.92603375E-02-4.26960089E-05 3 1.60356164E-08-2.49347521E-12-1.56205327E+04 3.53137305E+01 4 L-C6H4 H6W/94C 6H 4 0 0G 300.000 3000.00 1000.00 1 0.12715182E+02 0.13839662E-01-0.43765440E-05 0.31541636E-09 0.46619026E-13 2 0.57031148E+05-0.39464600E+02 0.29590225E+00 0.58053318E-01-0.67766756E-04 3 0.43376762E-07-0.11418864E-10 0.60001371E+05 0.22318970E+02 4 C-C6H4 H6W/94C 6H 4 0 0G 300.000 3000.00 1000.00 1 0.13849209E+02 0.78807920E-02 0.18243836E-05-0.21169166E-08 0.37459977E-12 2 0.47446340E+05-0.50404953E+02-0.30991268E+01 0.54030564E-01-0.40839004E-04 3 0.10738837E-07 0.98078490E-12 0.52205711E+05 0.37415207E+02 4 C6H3 H6W/94C 6H 3 0 0G 300.000 3000.00 1000.00 1 0.58188343E+01 0.27933408E-01-0.17825427E-04 0.53702536E-08-0.61707627E-12 2 0.85188250E+05-0.92147827E+00 0.11790619E+01 0.55547360E-01-0.73076168E-04 3 0.52076736E-07-0.15046964E-10 0.85647312E+05 0.19179199E+02 4 C6H2 P 1/93C 6H 2 0 0G 300.000 3000.00 1000.00 1 0.13226281E+02 0.73904302E-02-0.22715381E-05 0.25875217E-09-0.55356741E-14 2 0.80565258E+05-0.41201176E+02-0.15932624E+01 0.80530145E-01-0.14800649E-03 3 0.13300031E-06-0.45332313E-10 0.83273227E+05 0.27980873E+02 4 C6H6 G 6/01C 6H 6 0 0G 200.000 6000.000 1000.000 1 1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2 4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4 FULVENE 0C 6H 6 0 0G 200.000 5000.000 1000.00 0 1 0.11103525E+02 0.20600685E-01-0.75302224E-05 0.12388695E-08-0.75415976E-13 2 0.20361843E+05-0.36665197E+02-0.71813191E+00 0.37934312E-01 0.11398837E-04 3 -0.41333503E-07 0.18055927E-10 0.24223825E+05 0.27855714E+02 4 C6H5 T04/02C 6H 5 0 0G 200.000 6000.000 1000. 1 1.08444762E+01 1.73212473E-02-6.29233249E-06 1.02369961E-09-6.16216828E-14 2 3.55598475E+04-3.53735134E+01 2.10306633E-01 2.04745507E-02 5.89743006E-05 3 -1.01534255E-07 4.47105660E-11 3.95468722E+04 2.52910455E+01 4.08610970E+04 4 C6H5OO 3/26/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 1.67078262E+01 1.62326229E-02-5.47969630E-06 8.43510060E-10-4.86562431E-14 2 8.14242915E+03-6.08346973E+01-2.99164672E+00 7.03857150E-02-6.34400574E-05 3 2.91548920E-08-5.30706938E-12 1.41320240E+04 4.20142955E+01 4 C6H5OOH 3/26/ 9 THERMC 6H 6O 2 0G 300.000 5000.000 1404.000 21 1.92317474E+01 1.63154699E-02-5.53448904E-06 8.55059974E-10-4.94583790E-14 2 -1.01971012E+04-7.61674471E+01-4.03105975E+00 7.96101888E-02-7.21655013E-05 3 3.27610696E-08-5.85584239E-12-3.10973017E+03 4.54324978E+01 4 C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1000. 1 0.14912073E+02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 -0.18375199E+05-0.55924103E+02-0.16956539E+01 0.52271299E-01-0.72024050E-05 3 -0.35859603E-07 0.20449073E-10-0.13284121E+05 0.32542160E+02-0.11594207E+05 4 C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000. 1 1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2 2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3 -5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 4 C6H4OH 4/ 9/ 9 THERMC 6H 5O 1 0G 300.000 5000.000 1402.000 11 1.73187560E+01 1.36366984E-02-4.68316332E-06 7.29071204E-10-4.23805358E-14 2 1.14990276E+04-6.89986593E+01-5.99875435E+00 8.59063379E-02-9.12525636E-05 3 4.72275890E-08-9.35576749E-12 1.78621926E+04 4.99931427E+01 4 OC6H4OH 4/ 9/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 2.22718210E+01 1.21038561E-02-4.18429526E-06 6.54475399E-10-3.81746504E-14 2 -2.34827539E+04-9.61035467E+01-8.02205657E+00 1.09403210E-01-1.23489276E-04 3 6.56286805E-08-1.31527870E-11-1.55949156E+04 5.72175202E+01 4 O-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 1.23614349E+01 2.40491397E-02-1.16529057E-05 2.71332785E-09-2.47593219E-13 2 -1.67079717E+04-4.00310857E+01-2.36179712E+00 6.86058343E-02-6.39129516E-05 3 3.06903009E-08-5.97357785E-12-1.26704431E+04 3.53724482E+01 4 P-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 1.23423732E+01 2.40612690E-02-1.16565184E-05 2.71393504E-09-2.47643065E-13 2 -2.06185312E+04-4.08244024E+01-2.43170113E+00 6.87937608E-02-6.41382837E-05 3 3.08126855E-08-5.99832072E-12-1.65696994E+04 3.48309430E+01 4 O-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.84625733E+01 1.57607263E-02-5.44671499E-06 8.51765760E-10-4.96759541E-14 2 -1.72770226E+02-7.28742484E+01-2.65459198E+00 7.17179095E-02-6.31552372E-05 3 2.81132946E-08-4.97463333E-12 6.45283150E+03 3.81123139E+01 4 P-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.82799770E+01 1.59280974E-02-5.50765220E-06 8.61649836E-10-5.02677539E-14 2 -6.25907994E+01-7.25809444E+01-3.29683290E+00 7.27365977E-02-6.36158220E-05 3 2.80683553E-08-4.92279426E-12 6.73402222E+03 4.09349895E+01 4 P-C6H3O2 AK0505C 6H 3O 2 0G 270.000 3000.000 1290.00 1 1.22963699E+01 2.15055142E-02-1.07516136E-05 2.57528163E-09-2.41023652E-13 2 1.15428998E+04-3.72584002E+01-1.57852347E+00 6.55376473E-02-6.50308721E-05 3 3.32026554E-08-6.86665555E-12 1.51750093E+04 3.31518638E+01 4 C5H6 T 1/90C 5H 6 0 0G 200.000 6000.000 1000. 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 C5H5 TAK0505C 5H 5 0 0G 298.150 3500.000 969.35 1 1.33675715E+00 3.24793912E-02-1.67587774E-05 4.03514137E-09-3.70739036E-13 2 3.00730524E+04 1.60315806E+01-3.97555452E+00 7.41370991E-02-1.11803345E-04 3 9.04628776E-08-2.80999747E-11 3.01769405E+04 3.67153636E+01 4 C5H6-L 2/ 5/ 9 THERMC 5H 6 0 0G 300.000 5000.000 1372.000 21 1.29600892E+01 1.48953758E-02-5.23622902E-06 8.27916389E-10-4.86464523E-14 2 2.38180800E+04-4.25312093E+01 3.58448213E+00 3.24459626E-02-1.70150991E-05 3 4.22715914E-09-4.18452556E-13 2.76514681E+04 9.60644208E+00 4 C#CCVCCJ GLAR C 5H 5 0 0G 300.000 5000.000 1396.000 11 1.41230912E+01 1.14233190E-02-3.95851276E-06 6.20128961E-10-3.62097887E-14 2 4.25158384E+04-5.02942871E+01-6.16143558E-01 5.06466579E-02-4.48561743E-05 3 2.02459419E-08-3.64542145E-12 4.71532377E+04 2.71623299E+01 4 C5H7 1/22/ 9 WKM C 5H 7 0 0G 300.000 5000.000 1377.000 31 1.36630213E+01 1.68061358E-02-5.98746539E-06 9.55341072E-10-5.64951981E-14 2 1.27238941E+04-5.46331286E+01-6.75118368E+00 6.06461693E-02-4.01260152E-05 3 1.22051562E-08-1.33459844E-12 2.01365277E+04 5.62694938E+01 4 CVCCJCVC 3/1/95 Z&B C 5H 7 0 0G 300.000 5000.000 1388.000 21 1.40879309E+01 1.62398907E-02-5.64768950E-06 8.86857524E-10-5.18698993E-14 2 1.76798698E+04-5.13735038E+01-2.94595603E+00 5.68783623E-02-4.31336497E-05 3 1.68169537E-08-2.67926433E-12 2.35156925E+04 3.98188778E+01 4 CVCCVCCJ Z&B C 5H 7 0 0G 300.000 5000.000 1386.000 21 1.47302883E+01 1.59030900E-02-5.57729508E-06 8.80604825E-10-5.16963733E-14 2 1.74050791E+04-5.42670706E+01-1.60087476E+00 5.38764703E-02-3.96302225E-05 3 1.49599474E-08-2.31995284E-12 2.31199746E+04 3.35492960E+01 4 CVCCJCVCOH 10/6/95 Z&B C 5H 7O 1 0G 300.000 5000.000 1397.000 31 1.67465815E+01 1.58357240E-02-5.44954706E-06 8.49881387E-10-4.94743246E-14 2 -4.30972870E+03-6.19378748E+01-2.91175436E+00 6.69362484E-02-5.71603047E-05 3 2.48753749E-08-4.33243894E-12 1.96441523E+03 4.17454344E+01 4 HOCVCCVO 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 1.66505478E+01 6.11745137E-03-2.09080785E-06 3.24985683E-10-1.88875073E-14 2 -3.82179939E+04-6.36794754E+01-2.01837189E+00 6.26539783E-02-6.73359280E-05 3 3.39430425E-08-6.48917648E-12-3.31367523E+04 3.18162860E+01 4 CVCCVCCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 1.63079670E+01 1.79957763E-02-6.03115896E-06 9.23992259E-10-5.31254053E-14 2 -1.58204603E+04-5.84137244E+01-5.31488384E-01 6.06983915E-02-4.81499862E-05 3 2.00308244E-08-3.38987282E-12-1.03301302E+04 3.07961436E+01 4 OC5H7O 1/22/ 9 WKM C 5H 7O 2 0G 300.000 5000.000 1375.000 31 1.65416953E+01 1.86677673E-02-6.44836048E-06 1.00787611E-09-5.87521858E-14 2 -2.82017168E+04-5.47258181E+01 4.88394767E+00 4.03401300E-02-1.97774150E-05 3 3.68903501E-09-3.40202384E-14-2.35295942E+04 9.97070337E+00 4 OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 1.41894774E+01 1.53345510E-02-5.24594862E-06 8.14655154E-10-4.72759368E-14 2 -4.10001835E+04-4.43771751E+01 4.21628848E+00 3.57422725E-02-2.04226185E-05 3 5.63821367E-09-5.88888993E-13-3.72055911E+04 1.02814620E+01 4 OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 1.32138775E+01 1.37339051E-02-4.62639517E-06 7.10941370E-10-4.09538499E-14 2 -2.16535271E+04-3.64185255E+01 4.60550978E+00 3.30498712E-02-2.13102363E-05 3 7.37021089E-09-1.08289438E-12-1.85460831E+04 1.01599453E+01 4 O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 1.09910849E+01 7.46985861E-03-2.75568271E-06 4.51353051E-10-2.72108652E-14 2 -3.51335323E+04-2.11652231E+01 8.91497688E+00 8.60571847E-03 5.24416766E-07 3 -2.79301331E-09 7.62963051E-13-3.40867754E+04-8.72978273E+00 4 HOCVCCJVO 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 1.52720985E+01 5.02586331E-03-1.68408578E-06 2.58390706E-10-1.48849424E-14 2 -1.98506828E+04-5.54641734E+01 6.07270082E-01 4.96011303E-02-5.32300885E-05 3 2.68392951E-08-5.13094510E-12-1.58814562E+04 1.94817133E+01 4 C5H5OH 5/ 2/91 THE.MC 5H 6O 1 0G 300.000 5000.000 1398.000 11 1.53433477E+01 1.50754059E-02-5.13553582E-06 7.95807816E-10-4.61311517E-14 2 -1.19645453E+04-5.85204430E+01-4.26822012E+00 6.62446749E-02-5.68494038E-05 3 2.46858526E-08-4.26820696E-12-5.75581338E+03 4.47962850E+01 4 C5H5O 5/16/90 THERMC 5H 5O 1 0G 300.000 5000.000 1392.000 01 1.48322894E+01 1.40483376E-02-4.92302051E-06 7.77041219E-10-4.56103939E-14 2 1.45523665E+04-5.73228191E+01-2.83112840E+00 5.67277287E-02-4.44757303E-05 3 1.74924447E-08-2.76004847E-12 2.04992154E+04 3.69634411E+01 4 C5H4OH T 8/99C 5H 5O 1 0G 200.000 6000.000 1000. 1 1.33741248E+01 1.51996469E-02-5.45685046E-06 8.80944866E-10-5.27493258E-14 2 2.20358027E+03-4.59569069E+01-1.28398054E+00 4.90298511E-02-1.35844414E-05 3 -2.92983743E-08 1.90820619E-11 6.37364803E+03 3.08073591E+01 8.00114499E+03 4 C5H4O T 8/99C 5H 4O 1 0G 200.000 6000.000 1000. 1 1.00806824E+01 1.61143465E-02-5.83314509E-06 9.46759320E-10-5.68972206E-14 2 1.94364771E+03-2.94521623E+01 2.64576497E-01 3.34873827E-02 1.67738470E-06 3 -2.96207455E-08 1.54431476E-11 5.11159287E+03 2.35409513E+01 6.64245999E+03 4 C5H3O TAK0905C 5H 3O 1 0G 300.000 3500.000 1500.00 1 1.19961781E+01 1.34287065E-02-5.90045309E-06 1.22553862E-09-9.86114716E-14 2 2.89592010E+04-4.07548249E+01-3.03242604E+00 5.43937201E-02-4.95018348E-05 3 2.25523751E-08-4.10727920E-12 3.35644081E+04 3.78374823E+01 4 CJVCCVCCVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1396.000 21 1.62360823E+01 1.18297101E-02-4.11454219E-06 6.46026823E-10-3.77767639E-14 2 1.93499885E+04-5.83498817E+01-5.06628841E-01 6.04671965E-02-5.97396749E-05 3 2.96804228E-08-5.76240010E-12 2.42765544E+04 2.82994148E+01 4 CVCCVCCJVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1399.000 11 1.53178248E+01 1.27352911E-02-4.35882964E-06 6.76912763E-10-3.92771371E-14 2 7.60582726E+03-5.43599625E+01-2.18492198E-01 5.92100223E-02-5.89241174E-05 3 2.97411920E-08-5.85244770E-12 1.20600764E+04 2.55968530E+01 4 CJVCCVO 4/ 8/94 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 11 1.07482537E+01 6.19822688E-03-2.06130981E-06 3.14418872E-10-1.80309517E-14 2 1.51410162E+04-3.01266033E+01 1.46654466E+00 3.23390476E-02-3.05588208E-05 3 1.44081861E-08-2.65600505E-12 1.78850058E+04 1.80850321E+01 4 END