THERMO 300.0 1000.0 3000.0 CH3OCH3-DME T03/10C 2.H 6.O 1. 0.G 200.000 3000.000 1000. 1 ! Fischer 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4 A1 C 6H 6 0 0 298.000 3000.000 1000.00 1 0.17246994E+02 0.38420164E-02 0.82776232E-05-0.48961120E-08 0.76064545E-12 2 0.26646055E+04-0.71945175E+02-0.48998680E+01 0.59806932E-01-0.36710087E-04 3 0.32740399E-08 0.37600886E-11 0.91824570E+04 0.44095642E+02 4 A1- C 6H 5 0 0 298.000 3000.000 1000.00 1 0.14493439E+02 0.75712688E-02 0.37894542E-05-0.30769500E-08 0.51347820E-12 2 0.33189977E+05-0.54288940E+02-0.49076147E+01 0.59790771E-01-0.45639827E-04 3 0.14964993E-07-0.91767826E-12 0.38733410E+05 0.46567780E+02 4 A1C2H C 8 H 6 0298.00 3000.00 1000.00 1 2.40907590E+01 7.82324000E-04 1.14539640E-05-6.16205040E-09 9.33466850E-13 2 2.74294450E+04-1.04996310E+02-5.26450160E+00 8.45110420E-02-7.65978480E-05 3 3.32169780E-08-4.76730630E-12 3.55662420E+04 4.63788150E+01 4 A1C2H2-R1 C 8 H 7 0298.00 3000.00 1000.00 1 3.04331510E+01-1.39651820E-02 2.54169720E-05-1.13541740E-08 1.60920500E-12 2 3.57387190E+04-1.34164920E+02-4.48999310E+00 7.87507890E-02-6.23769590E-05 3 2.19521400E-08-1.69609550E-12 4.59029490E+04 4.79807590E+01 4 A1C2H2-R2 C 8 H 7 0298.00 3000.00 1000.00 1 2.43655240E+01 1.12621440E-03 1.29316700E-05-6.96411460E-09 1.05401450E-12 2 3.35491210E+04-1.04620670E+02-2.59715840E+00 6.34543900E-02-2.08523120E-05 3 -2.26046240E-08 1.51128690E-11 4.17073750E+04 3.78934170E+01 4 A1C2HAC C 10 H 7 0298.00 3000.00 1000.00 1 1.21998720E+01 4.24216550E-02-2.18133560E-05 5.39916760E-09-5.22371160E-13 2 6.67337020E+04-3.55326290E+01-2.87461430E+00 9.35986380E-02-8.71626910E-05 3 4.21237400E-08-8.01506440E-12 7.03202060E+04 3.97275660E+01 4 A1C2H-M C 8 H 5 0298.00 3000.00 1000.00 1 1.23595010E+01 2.54533570E-02-1.06065540E-05 1.89146030E-09-1.06306220E-13 2 6.09304610E+04-4.09002080E+01-4.44958590E+00 7.69950670E-02-6.66170380E-05 3 2.50386820E-08-1.97566010E-12 6.52259260E+04 4.44279480E+01 4 A1C2H-O C 8 H 5 0298.00 3000.00 1000.00 1 2.86861570E+01-1.38698630E-02 2.27211860E-05-9.98822710E-09 1.40858510E-12 2 5.60473090E+04-1.27503340E+02-2.93242170E+00 6.60436750E-02-3.95004750E-05 3 -3.18303810E-09 8.53003870E-12 6.53240430E+04 3.80586850E+01 4 A1CH2 C 7H 7 0 0 298.000 3000.000 1000.00 1 0.14723052E+02 0.23034244E-01-0.84847359E-05 0.13916962E-08-0.84247967E-13 2 0.17990189E+05-0.55950989E+02-0.12303836E+01 0.48986376E-01 0.13815518E-04 3 -0.62587233E-07 0.31595731E-10 0.23192877E+05 0.30555495E+02 4 A1CH2OH C 7H 8O 1 0 298.000 3000.000 1000.00 1 0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2 -0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3 -0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02 4 A1CH3 C 7H 8 0 0 298.000 3000.000 1000.00 1 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 -0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 -0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 4 A1CH3-M 0C 7H 7O 0 G 0300.00 3000.00 1000.00 1 ! mechanism of toluene 0.13686343E+02 0.22249535E-01-0.70373239E-05 0.10637213E-08-0.62992661E-13 2 0.28781602E+05-0.48606262E+02-0.35474486E+01 0.61160851E-01-0.31679134E-04 3 0.10949990E-08 0.28528477E-11 0.34182684E+05 0.43110756E+02 4 A1CHO C 7H 6O 1 0 298.000 3000.000 1000.00 1 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2 -0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3 -0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02 4 A1CO C 7H 5O 1 0 298.000 3000.000 1000.00 1 0.81433082E+01 0.34110331E-01-0.17711658E-04 0.41818589E-08-0.34594436E-12 2 0.84360279E+04-0.16598921E+02-0.29176558E+01 0.70192315E-01-0.70195326E-04 3 0.45147097E-07-0.13848535E-10 0.11409764E+05 0.39687929E+02 4 A1R5 INDENE T 9/96C 9.H 8. 0. 0.G 200.000 3000. 1000 1 !Indene A1R5 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 -1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 A1R5- INDENYL R T 9/96C 9.H 7. 0. 0.G 200.000 3000. 1000 1 !Indenyl rad. A1R5- 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4 A2 C 10 H 8 0298.00 3000.00 1000.00 1 8.80739400E+00 5.16652280E-02-2.70483430E-05 6.78861830E-09-6.63994160E-13 2 1.25327990E+04-2.70778500E+01-7.03298200E+00 9.58266120E-02-6.44122450E-05 3 1.10228130E-08 4.12668590E-12 1.67304320E+04 5.42550890E+01 4 A2R5 C 12 H 8 0298.00 3000.00 1000.00 1 1.16241070E+01 5.59622320E-02-2.94062870E-05 7.38432070E-09-7.21579440E-13 2 2.42476570E+04-4.09114210E+01-8.55541730E+00 1.18973580E-01-1.00444790E-04 3 4.06305920E-08-5.78493020E-12 2.93021080E+04 6.11754410E+01 4 A2R5- C 12 H 7 0298.00 3000.00 1000.00 1 1.19638890E+01 5.23552400E-02-2.76726650E-05 6.97862290E-09-6.84095170E-13 2 5.57163890E+04-4.04511340E+01-7.54300090E+00 1.13547290E-01-9.76619570E-05 3 4.09841690E-08-6.40917110E-12 6.06006440E+04 5.81963650E+01 4 A2R5C2H C 14 H 8 0298.00 3000.00 1000.00 1 1.58388230E+01 5.78825370E-02-3.03295900E-05 7.60020670E-09-7.41430480E-13 2 5.07097350E+04-6.07315310E+01-8.97450750E+00 1.44759500E-01-1.48216490E-04 3 8.18067270E-08-1.91513300E-11 5.65105670E+04 6.26063380E+01 4 A2R5C2H* C 14 H 7 0298.00 3000.00 1000.00 1 1.61786050E+01 5.42755450E-02-2.85959680E-05 7.19450890E-09-7.03946210E-13 2 8.21784670E+04-6.09643920E+01-7.96209110E+00 1.39333210E-01-1.45433650E-04 3 8.21603030E-08-1.97755710E-11 8.78091030E+04 5.89341140E+01 4 A2-X C 10 H 7 0298.00 3000.00 1000.00 1 9.14717570E+00 4.80582360E-02-2.53147210E-05 6.38292050E-09-6.26509890E-13 2 4.40011310E+04-2.59244170E+01-6.02056560E+00 9.04003210E-02-6.16294130E-05 3 1.13763900E-08 3.50244490E-12 4.80276680E+04 5.19691610E+01 4 A3R5 C 16 H 10 0298.00 3000.00 1000.00 1 1.55539780E+01 7.34078440E-02-3.87733110E-05 9.77718460E-09-9.58539890E-13 2 2.90175880E+04-6.17922780E+01-1.04339240E+01 1.53855150E-01-1.28509620E-04 3 5.09825020E-08-6.91904230E-12 3.55847140E+04 6.99016630E+01 4 A3R5- C 16 H 9 0298.00 3000.00 1000.00 1 1.58937590E+01 6.98008520E-02-3.70396900E-05 9.37148680E-09-9.21055620E-13 2 6.04853190E+04-6.20251390E+01-9.42150780E+00 1.48428860E-01-1.25726790E-04 3 5.13360780E-08-7.54328320E-12 6.68822500E+04 6.62294400E+01 4 ANC2HAC C 16 H 9 0298.00 3000.00 1000.00 1 1.89464560E+01 6.41642720E-02-3.35383250E-05 8.38773400E-09-8.16916880E-13 2 8.43251420E+04-7.16333520E+01-6.27555650E+00 1.51627170E-01-1.51260070E-04 3 8.20834280E-08-1.90607920E-11 9.02811390E+04 5.39878460E+01 4 !AR AR 1 298.000 3000.000 1000.00 1 ! 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 !-0.74537500E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 ! 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43660000E+01 4 C C 1 0298.00 3000.00 1000.00 1 2.57694240E+00-1.39039440E-04 6.94818070E-08-6.74140210E-12-4.33890040E-17 2 8.54252200E+04 4.33581220E+00 2.52794760E+00-1.25194000E-04 2.25444960E-07 3 -1.84890240E-10 5.72917410E-14 8.54483740E+04 4.62747900E+00 4 C-2-C4H8 C 4 H 8 200.000 3000.000 1000.00 1 !cis2-buten burcat 7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2 -5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3 -1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02 4 C2H C 2 H 1 0 0 298.000 3000.000 1000.00 1 0.45165185E+01 0.20703981E-02-0.52797084E-06 0.81878324E-10-0.60232424E-14 2 0.66368367E+05-0.17040235E+01 0.19856854E+01 0.13362670E-01-0.22374567E-04 3 0.20021588E-07-0.68605756E-11 0.66921246E+05 0.10476447E+02 4 C2H2 C 2H 2 0 0 298.000 3000.000 1000.00 1 0.44367704E+01 0.53760391E-02-0.19128167E-05 0.32863789E-09-0.21567095E-13 2 0.25667664E+05-0.28003383E+01 0.20135622E+01 0.15190446E-01-0.16163189E-04 3 0.90789918E-08-0.19127460E-11 0.26124443E+05 0.88053780E+01 4 C2H3 C 2H 3 0 0 298.000 3000.000 1000.00 1 0.59334679E+01 0.40177456E-02-0.39667395E-06-0.14412666E-09 0.23786435E-13 2 0.31854346E+05-0.85303125E+01 0.24592764E+01 0.73714764E-02 0.21098729E-05 3 -0.13216421E-08-0.11847838E-11 0.33352250E+05 0.11556202E+02 4 C2H3CHO C 3 H 4 O 1 0298.00 3000.00 1393.00 1 1.04184960E+01 9.48963320E-03-3.29310530E-06 5.16279200E-10-3.01587290E-14 2 -1.49630280E+04-3.07235060E+01 2.92355160E-01 3.54321420E-02-2.94936320E-05 3 1.28100120E-08-2.26144110E-12-1.16521580E+04 2.28878280E+01 4 C2H3CO C 3 H 3 O 1 0298.00 3000.00 1393.00 1 9.99505310E+00 7.34623220E-03-2.56370220E-06 4.03462270E-10-2.36317330E-14 2 4.00522160E+03-2.67674020E+01 1.05143590E+00 3.06932970E-02-2.65560370E-05 3 1.18183990E-08-2.11589810E-12 6.87879550E+03 2.04173490E+01 4 C2H3COCH3 C 4 H 6 O 1 0298.00 3000.00 1386.00 1 1.25571990E+01 1.49672650E-02-5.20015350E-06 8.15864370E-10-4.76824410E-14 2 -2.14622960E+04-4.01434300E+01 2.45578500E-01 4.26432050E-02-2.91126820E-05 3 1.03478390E-08-1.53551380E-12-1.70305380E+04 2.64430800E+01 4 C2H4 C 2H 4 0 0 298.000 3000.000 1000.00 1 0.35284188E+01 0.11485185E-01-0.44183853E-05 0.78446005E-09-0.52668485E-13 2 0.44282886E+04 0.22303891E+01-0.86148799E+00 0.27961628E-01-0.33886772E-04 3 0.27851522E-07-0.97378789E-11 0.55730459E+04 0.24211487E+02 4 C2H4COC2H3-1 C 5 H 7 O 1 0298.00 3000.00 1404.00 1 1.26732840E+01 2.02366190E-02-6.61089200E-06 9.93878750E-10-5.63457730E-14 2 7.74011220E+02-3.54543590E+01 7.62539680E-01 5.35805660E-02-4.36465020E-05 3 1.99232700E-08-3.73335390E-12 4.42260800E+03 2.66604750E+01 4 C2H4COC2H5-1 C 5 H 9 O 1 0298.00 3000.00 1376.00 1 1.62000830E+01 2.05106650E-02-6.96977980E-06 1.07826230E-09-6.24324410E-14 2 -1.45067220E+04-5.52272610E+01 2.39449460E+00 4.98731840E-02-3.07394390E-05 3 9.95080260E-09-1.37570830E-12-9.32123950E+03 2.01162810E+01 4 C2H4O1-2 C 2 H 4 O 1 0298.00 3000.00 1372.00 1 8.34795960E+00 8.15801380E-03-2.90468990E-06 4.63272390E-10-2.73881080E-14 2 -1.05634810E+04-2.38497300E+01-8.04226710E-01 2.69991220E-02-1.65492750E-05 3 4.38231850E-09-3.47708820E-13-7.15368300E+03 2.61680010E+01 4 C2H4O2H C 2 H 5 O 2 0298.00 3000.00 1396.00 1 1.16260430E+01 1.00826350E-02-3.47934360E-06 5.43394220E-10-3.16569290E-14 2 -9.10815200E+02-3.18535710E+01 8.13237800E-01 3.90063400E-02-3.40643860E-05 3 1.55066230E-08-2.84069840E-12 2.50785790E+03 2.49684460E+01 4 C2H5 C 2H 5 0 0 298.000 3000.000 1000.00 1 0.71904802E+01 0.64840773E-02-0.64280647E-06-0.23478794E-09 0.38808773E-13 2 0.10674549E+05-0.14780892E+02 0.26907017E+01 0.87191332E-02 0.44198387E-05 3 0.93387031E-09-0.39277735E-11 0.12870404E+05 0.12138195E+02 4 C2H5CHCO C 4 H 6 O 1 0298.00 3000.00 1400.00 1 1.34100540E+01 1.38766680E-02-4.74130140E-06 7.35504190E-10-4.26457750E-14 2 -1.83790840E+04-4.45295350E+01 2.76600650E-01 4.82966590E-02-4.02376930E-05 3 1.76564250E-08-3.14365360E-12-1.41717350E+04 2.47118670E+01 4 C2H5CHO C 3 H 6 O 1 0298.00 3000.00 1378.00 1 1.02427690E+01 1.39641990E-02-4.76248000E-06 7.38105710E-10-4.27759500E-14 2 -2.74143140E+04-2.85346840E+01 2.16308440E+00 2.95501260E-02-1.52446250E-05 3 3.49503950E-09-2.38896630E-13-2.42260140E+04 1.61153350E+01 4 C2H5CO C 3 H 5 O 1 0298.00 3000.00 1373.00 1 9.87882000E+00 1.17515680E-02-4.00614920E-06 6.20850620E-10-3.59835230E-14 2 -8.47292280E+03-2.49235200E+01 2.93313950E+00 2.47427910E-02-1.21222000E-05 3 2.34701050E-09-5.26843340E-14-5.69663060E+03 1.35958350E+01 4 C2H5COC2H3 C 5 H 8 O 1 0298.00 3000.00 1387.00 1 1.55916950E+01 1.96028300E-02-6.79737280E-06 1.06496020E-09-6.21767190E-14 2 -2.55988350E+04-5.53302820E+01 4.89126430E-01 5.49951820E-02-3.96989100E-05 3 1.55700370E-08-2.60070820E-12-2.02458500E+04 2.59411140E+01 4 C2H5COCH2 C 4 H 7 O 1 0298.00 3000.00 1380.00 1 1.24694370E+01 1.71022140E-02-5.92156730E-06 9.26816810E-10-5.40730500E-14 2 -1.32581060E+04-3.69081190E+01 2.40255610E+00 3.67294270E-02-1.97316510E-05 3 5.07323220E-09-4.99655280E-13-9.27035070E+03 1.87098570E+01 4 C2H5O C 2H 5O 1 0 298.000 3000.000 1000.00 1 0.60114346E+01 0.12165219E-01-0.40449604E-05 0.59076588E-09-0.30969595E-13 2 -0.49366992E+04-0.68033428E+01 0.17302504E+01 0.16908489E-01 0.39996221E-05 3 -0.13711180E-07 0.57643603E-11-0.32922483E+04 0.17322952E+02 4 C2H5O2 C 2 H 5 O 2 0298.00 3000.00 1388.00 1 9.51092710E+00 1.22676900E-02-4.22364450E-06 6.58474990E-10-3.83095210E-14 2 -6.76035950E+03-2.23410600E+01 1.77950510E+00 3.04938090E-02-2.16376210E-05 3 8.68906300E-09-1.51788460E-12-3.99101970E+03 1.92919500E+01 4 C2H5O2H C 2 H 6 O 2 0298.00 3000.00 1387.00 1 1.19434140E+01 1.25318010E-02-4.36306680E-06 6.85475480E-10-4.01001030E-14 2 -2.60583600E+04-3.61824080E+01 9.19554240E-01 3.86243360E-02-2.86589800E-05 3 1.13083370E-08-1.86975420E-12-2.22070710E+04 2.29982350E+01 4 C2H5OH C 2 H 6 O 1 0298.00 3000.00 1000.00 1 7.90872860E+00 1.22277290E-02-3.51442490E-06 4.25720350E-10-1.54681770E-14 2 -3.19438670E+04-1.64268950E+01 1.64872260E+00 2.11396440E-02 3.26720330E-06 3 -1.63753990E-08 7.35217880E-12-2.96735980E+04 1.82714230E+01 4 C2H6 C 2H 6 0 0 298.000 3000.000 1000.00 1 0.48259382E+01 0.13840429E-01-0.45572588E-05 0.67249672E-09-0.35981614E-13 2 -0.12717793E+05-0.52395067E+01 0.14625387E+01 0.15494667E-01 0.57805073E-05 3 -0.12578319E-07 0.45862671E-11-0.11239176E+05 0.14432295E+02 4 C2O C 2 O 1 0298.00 3000.00 1000.00 1 4.84980900E+00 2.94758500E-03-1.09072860E-06 1.79256200E-10-1.11575850E-14 2 3.28205500E+04-6.45322500E-01 3.36885000E+00 8.24180300E-03-8.76514500E-06 3 5.56926200E-09-1.54000860E-12 3.31708100E+04 6.71331400E+00 4 C3H2 C 3 H 2 0298.00 3000.00 1000.00 1 6.53085300E+00 5.87031600E-03-1.72077600E-06 2.12749800E-10-8.29191000E-15 2 5.11521300E+04-1.12272780E+01 2.69107700E+00 1.48036640E-02-3.25055100E-06 3 -8.64436300E-09 5.28487700E-12 5.21907200E+04 8.75739100E+00 4 C3H3 Propargyl T 7/11C 3.H 3. 0. 0.G 200.000 3000.000 1000. 1 !Burcat 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 C3H4 C 3H 4O 0 0G 200.000 3000.000 1000.00 1 !Burcat 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 -0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G 200.000 3000.000 1000.0 1 !Burcat 2-propenal 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 C3H4P PROPYNE C 3H 4 0 0G 200.000 3000.000 1000.00 1 !Burcat 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 C3H5 C 3H 5 0 0 200.000 3000.000 1000. 1 !Burcat 0.70094568E+01 0.13106629E-01-0.46533442E-05 0.74514323E-09-0.44350051E-13 2 0.16412909E+05-0.13946114E+02 0.14698036E+01 0.19034365E-01 0.14480425E-04 3 -0.35468652E-07 0.16647594E-10 0.18325831E+05 0.16724114E+02 0.19675772E+05 4 C3H5O C 3 H 5 O 1 0g 300.000 3000.000 1380.000 1 1.02551752E+01 1.14983720E-02-3.84645659E-06 5.88910346E-10-3.38557923E-14 2 6.26560810E+03-2.77655042E+01 1.19822582E+00 3.05579837E-02-1.80630276E-05 3 4.86150033E-09-4.19854562E-13 9.58217784E+03 2.15566221E+01 4 C3H5-T CH3C*=CH2 T 6/96C 3H 5 0 0G 200.000 3000.000 1000. 1 !Burcat 0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2 0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4 C3H6 propylene g 2/00C 3.H 6. 0. 0.G 200.000 3000.000 1000. 1 !Burcat 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4 C3H6CHO-1 C 4 H 7 O 1 0298.00 3000.00 1379.00 1 1.30322950E+01 1.62418370E-02-5.54388120E-06 8.59723680E-10-4.98459730E-14 2 -6.45915970E+03-3.92399020E+01 2.67672300E+00 3.73064130E-02-2.11281400E-05 3 5.80472680E-09-6.09688240E-13-2.49714180E+03 1.75750930E+01 4 C3H6COC2H5-1 C 6 H 11 O 1 0298.00 3000.00 1380.00 1 1.92391150E+01 2.51659150E-02-8.57508080E-06 1.32847260E-09-7.69774810E-14 2 -1.85404890E+04-7.00617030E+01 2.08958700E+00 6.24878110E-02-3.97257080E-05 3 1.33752940E-08-1.92193790E-12-1.21992560E+04 2.32035210E+01 4 C3H6COCH3-1 C 5 H 9 O 1 0298.00 3000.00 1381.00 1 1.58052950E+01 2.12787460E-02-7.31842500E-06 1.14049350E-09-6.63446380E-14 2 -1.42827590E+04-5.34016680E+01 2.00033270E+00 4.96074570E-02-2.87470600E-05 3 8.26666830E-09-9.51074210E-13-9.01010840E+03 2.22761790E+01 4 C3H8 C 3H 8 0 0 298.000 3000.000 1000.00 1 0.75252170E+01 0.18890340E-01-0.62839240E-05 0.91793730E-09-0.48124100E-13 2 -0.16464548E+05-0.17843900E+02 0.89692080E+00 0.26689860E-01 0.54314250E-05 3 -0.21260000E-07 0.92433300E-11-0.13954918E+05 0.19355330E+02 4 C4H T11/07 C 4 H 1 200.000 3000.000 1000. 1 !Burcat 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 C4H10 n-butane C 4 H 10 0 0 200.000 3000.000 1000.0 1 !Burcat 9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2 -2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3 -1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04 4 C4H10O2-HP1 T03/09C 4.H 10.O 2. 0.G 200.000 3000.000 1000. 1 !Burcat n-C4H10O2 n-perox 1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14 2 -3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04 3 -1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04 4 C4H10O2-HP2 T02/10C 4.H 10.O 2. 0.G 200.000 3000.000 1000. 1 !Burcat C4H10O2 t-perox 1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2 -3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3 -5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4 C4H2 C 4 H 2 200.000 3000.000 1000. 1 !Burcat 8.68978130E+00 6.69732229E-03-2.34774865E-06 3.72759231E-10-2.20554548E-14 2 5.19942624E+04-2.20010465E+01-5.84768273E-01 5.33506727E-02-9.50805952E-05 3 8.37959674E-08-2.80912179E-11 5.36111160E+04 2.09878997E+01 5.51203407E+04 4 C4H4 C 4H 4 0 0 200.000 3000.000 1000. 1 !Burcat 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 C4H6 1,3-butadien C 4H 6 0 0 200.000 3000.000 1000. 1 !1,3-BUTADIENE CH2=CH-CH=CH2 7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2 9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 4 C4H612 1,2-butadi C 4H 6 0 0 200.000 3000.000 1000. 1 !1,2-Butadiene CH2=C=CH-CH3 8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14 2 1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 3 -4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 4 C4H7P-1 3-buten-1-yl04 C 4H 7 0 0 200.000 3000.000 1000. 1 !Burcat CH2=CH-CH2-CH2* 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 C4H7S-1 1-mE-allyl C 4H 7 0 0 200.000 3000.000 1000.00 1 !Burcat CH2=CHC*HCH3 trans-1-Methylallyl RADICAL 8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14 2 1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 3 -8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 4 C4H8-1 C 4H 8 0 0 200.000 3000.000 1000.00 1 !1-C4H8 1-buten T05/09C burcat 7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14 2 -4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05 3 -7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00 4 C4H8-2 ,tr2-butene C 4H 8 0 0 200.000 3000.000 1000.00 1 !tr2-butene T 5/09C burcat 7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2 -5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3 -8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03 4 C4H8O3-A1HP2 THERMC 4H 8O 3 0G 300.000 3000.000 1388.000 1 !llnl NC4KET12 7/19/ 0 2.02458485E+01 1.76440360E-02-6.19054598E-06 9.77688024E-10-5.74053258E-14 2 -4.58141511E+04-7.52145443E+01 8.05387149E-01 6.52375119E-02-5.18373651E-05 3 2.13454896E-08-3.59860255E-12-3.92395961E+04 2.84908472E+01 4 C4H8O3-A1HP3 THERMC 4H 8O 3 0G 300.000 3000.000 1386.000 1 !llnl NC4KET13 7/19/ 0 1.96430808E+01 1.80940566E-02-6.33063232E-06 9.97860399E-10-5.85076458E-14 2 -4.59588851E+04-7.16905094E+01 2.74883461E+00 5.86936745E-02-4.49605895E-05 3 1.83200130E-08-3.11765369E-12-4.01065878E+04 1.88072090E+01 4 C4H8O3-A1HP4 THERMC 4H 8O 3 0G 300.000 3000.000 1382.000 1 !llnl NC4KET14 7/19/ 0 1.90283822E+01 1.86604765E-02-6.53616227E-06 1.03102482E-09-6.04833256E-14 2 -4.34678787E+04-6.80210373E+01 3.40797147E+00 5.37386096E-02-3.72613233E-05 3 1.36862855E-08-2.13798779E-12-3.77919233E+04 1.65580190E+01 4 C4H8O3-A2HP1 THERMC 4H 8O 3 0G 300.000 3000.000 1376.000 1 !llnl NC4KET21 7/19/ 0 1.86231473E+01 1.90969401E-02-6.70745998E-06 1.05994690E-09-6.22564248E-14 2 -4.71929933E+04-6.55477892E+01 4.69785973E+00 4.83859623E-02-3.05576939E-05 3 1.02705744E-08-1.51713483E-12-4.18665528E+04 1.06715264E+01 4 C4H8O3-A2HP3 THERMC 4H 8O 3 0G 300.000 3000.000 1387.000 1 !llnl NC4KET23 7/19/ 0 1.99512969E+01 1.79558596E-02-6.31230878E-06 9.98217386E-10-5.86636973E-14 2 -4.95585495E+04-7.43071328E+01 4.50575961E-01 6.48862527E-02-5.04446464E-05 3 2.03085220E-08-3.35952497E-12-4.28779359E+04 3.00153676E+01 4 C4H8O3-A2HP4 THERMC 4H 8O 3 0G 300.000 3000.000 1380.000 1 !llnl NC4KET24 7/19/ 0 1.87707201E+01 1.89490823E-02-6.65182145E-06 1.05080860E-09-6.17069393E-14 2 -4.72319802E+04-6.73335107E+01 2.93007283E+00 5.39296076E-02-3.66164919E-05 3 1.30880106E-08-1.99245456E-12-4.14118815E+04 1.86567511E+01 4 C4H8O-E12 THERMC 4H 8O 1 0G 300.000 3000.000 1399.000 1 !llnl C4H8O1-2 4/ 3/ 0 1.39197290E+01 1.85551492E-02-6.36014179E-06 9.88844645E-10-5.74274779E-14 2 -2.09452548E+04-5.06788231E+01-2.42033073E+00 5.79308508E-02-4.30236499E-05 3 1.66679793E-08-2.64714350E-12-1.53950880E+04 3.66425242E+01 4 C4H8O-E13 THERMC 4H 8O 1 0G 300.000 3000.000 1371.000 1 !llnl C4H8O1-3 1/22/95 1.54227092E+01 1.70211052E-02-6.06347951E-06 9.67354762E-10-5.71992419E-14 2 -2.20194174E+04-6.13871862E+01-2.53690104E+00 5.43995707E-02-3.43390305E-05 3 1.01079922E-08-1.10262736E-12-1.52980680E+04 3.67400719E+01 4 C4H8O-E14 THERMC 4H 8O 1 0G 300.000 3000.000 1361.000 1 !llnl C4H8O1-4 1/22/95 1.42360731E+01 1.81176105E-02-6.46263809E-06 1.03194372E-09-6.10557331E-14 2 -2.99478670E+04-5.52081041E+01-3.28505561E+00 5.04800902E-02-2.51998984E-05 3 3.65743744E-09 3.94863161E-13-2.30067422E+04 4.19349253E+01 4 C4H8O-E23 THERMC 4H 8O 1 0G 300.000 3000.000 1384.000 1 !llnl C4H8O2-3 1/22/95 1.58263859E+01 1.64400938E-02-5.80680311E-06 9.21146000E-10-5.42511002E-14 2 -2.35334573E+04-6.34844562E+01-2.98701197E+00 6.32678880E-02-5.20855777E-05 3 2.24064364E-08-3.95416618E-12-1.71957196E+04 3.66920390E+01 4 C4H9-1 n-butyl T 7/04 C 4H 9 0 0 200.000 3000.000 1000.00 1! n-butyl radical taken from burcat 8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2 5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 4 C4H9-2 s-butyl T 6/04 C 4 H 9 0 0 200.000 3000.000 1000.00 1 !sec butyl radical taken from burcat 7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2 4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 4 C4H9O2-HP1R2 THERMC 4H 9O 2 0G 300.000 3000.000 1393.000 1 !llnl C4H8OOH1-2 1.58327906E+01 2.07220436E-02-7.09869028E-06 1.10302045E-09-6.40251984E-14 2 -8.53034314E+03-5.04399828E+01 1.51698234E+00 5.44584331E-02-3.84524319E-05 3 1.48145523E-08-2.42809434E-12-3.49728423E+03 2.64916926E+01 4 C4H9O2-HP1R3 THERMC 4H 9O 2 0G 300.000 3000.000 1377.000 1 !llnl C4H8OOH1-3 7/19/ 0 1.76442170E+01 1.91706536E-02-6.57168641E-06 1.02246571E-09-5.94304735E-14 2 -1.01859280E+04-6.17115813E+01 1.94106276E+00 5.18789351E-02-3.10411683E-05 3 8.63568881E-09-8.42841994E-13-4.34315962E+03 2.40230471E+01 4 C4H9O2-HP1R4 THERMC 4H 9O 2 0G 300.000 3000.000 1386.000 1 !llnl C4H8OOH1-4 7/19/ 0 1.78623700E+01 1.95212501E-02-6.80351173E-06 1.06960529E-09-6.26000540E-14 2 -8.87923008E+03-6.34393359E+01 1.45017084E+00 5.72418991E-02-4.06431218E-05 3 1.52821793E-08-2.42123218E-12-3.02905522E+03 2.50737890E+01 4 C4H9O2-HP2R1 THERMC 4H 9O 2 0G 300.000 3000.000 1390.000 1 !llnl C4H8OOH2-1 7/19/ 0 1.84555673E+01 1.89543719E-02-6.59381457E-06 1.03538370E-09-6.05467101E-14 2 -1.13637100E+04-6.69839138E+01 1.01711681E+00 6.10560866E-02-4.65789185E-05 3 1.88024138E-08-3.15265575E-12-5.37391474E+03 2.63059691E+01 4 C4H9O2-HP2R3 THERMC 4H 9O 2 0G 300.000 3000.000 1387.000 1 !llnl C4H8OOH2-3 7/19/ 0 1.79338472E+01 1.92153623E-02-6.64486961E-06 1.03940007E-09-6.06239862E-14 2 -1.25767913E+04-6.36194089E+01 1.45436266E+00 5.63121286E-02-3.84161425E-05 3 1.34229297E-08-1.92382914E-12-6.68916116E+03 2.54247554E+01 4 C4H9O2-HP2R4 THERMC 4H 9O 2 0G 300.000 3000.000 1390.000 1 !llnl C4H8OOH2-4 7/19/ 0 1.84555673E+01 1.89543719E-02-6.59381457E-06 1.03538370E-09-6.05467101E-14 2 -1.13637100E+04-6.69839138E+01 1.01711681E+00 6.10560866E-02-4.65789185E-05 3 1.88024138E-08-3.15265575E-12-5.37391474E+03 2.63059691E+01 4 C4H9O2-P1 T04/09C 4.H 9.O 2. 0.G 200.000 3000.000 1000. 1 !Burcat C4H9O2 n-Butyl P 1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14 2 -1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04 3 -1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03 4 C4H9O2-P2 T04/09C 4.H 9.O 2. 0.G 200.000 3000.000 1000. 1 !Burcat C4H9O2 s-Butyl P 1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14 2 -1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05 3 -1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04 4 C4H9O4-HP1P2 TRMC 4H 9O 4 0G 300.000 3000.000 1387.000 1 !llnl C4H8OOH1-2O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H9O4-HP1P3 TRMC 4H 9O 4 0G 300.000 3000.000 1387.000 1 !llnl C4H8OOH1-3O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H9O4-HP1P4 TRMC 4H 9O 4 0G 300.000 3000.000 1383.000 1 !llnl C4H8OOH1-4O2 7/19/ 0 2.17116470E+01 2.11216172E-02-7.40101448E-06 1.16772959E-09-6.85139846E-14 2 -2.80483124E+04-7.95885249E+01 3.12351717E+00 6.46725908E-02-4.78357914E-05 3 1.89656817E-08-3.18025828E-12-2.14664300E+04 2.04322494E+01 4 C4H9O4-HP2P1 TRMC 4H 9O 4 0G 300.000 3000.000 1387.000 1 !llnl C4H8OOH2-1O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H9O4-HP2P3 TRMC 4H 9O 4 0G 300.000 3000.000 1389.000 1 !llnl C4H8OOH2-3O2 7/19/ 0 2.29951044E+01 1.99238919E-02-6.96326765E-06 1.09677832E-09-6.42747281E-14 2 -3.30095408E+04-8.71461958E+01 2.19248006E+00 7.36763430E-02-6.24428300E-05 3 2.79371307E-08-5.10126013E-12-2.61773538E+04 2.29568752E+01 4 C4H9O4-HP2P4 TRMC 4H 9O 4 0G 300.000 3000.000 1387.000 1 !llnl C4H8OOH2-4O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C5H10-D1 C 5 H 10 0298.00 3000.00 1392.00 1 1.45851540E+01 2.24072470E-02-7.63348020E-06 1.18188970E-09-6.84385140E-14 2 -1.00898200E+04-5.23683940E+01-1.06223480E+00 5.74218290E-02-3.74486890E-05 3 1.27364990E-08-1.79609790E-12-4.46546670E+03 3.22739790E+01 4 C5H10-D2 C 5 H 10 0298.00 3000.00 1389.00 1 1.41109270E+01 2.28348270E-02-7.78626840E-06 1.20627490E-09-6.98795980E-14 2 -1.14336510E+04-5.01601160E+01-5.41560550E-01 5.39629920E-02-3.23508740E-05 3 9.77416040E-09-1.18534670E-12-5.98606170E+03 2.97142750E+01 4 C5H10-M2D1 C 5 H 10 0300.00 3000.00 1391.00 1 1.45614087E+01 2.25370538E-02-7.70100060E-06 1.19467870E-09-6.92704808E-14 2 -1.18004520E+04-5.30651959E+01-2.76630603E-01 5.53539280E-02-3.54499620E-05 3 1.19626854E-08-1.69878242E-12-6.39547297E+03 2.73911578E+01 4 C5H10-M2D2 C 5 H 10 0300.00 3000.00 1393.00 1 1.46491909E+01 2.25422061E-02-7.72053001E-06 1.19958604E-09-6.96317745E-14 2 -1.11652332E+04-5.42252285E+01-1.83685605E+00 6.07709466E-02-4.21592576E-05 3 1.56103972E-08-2.43142766E-12-5.34864282E+03 3.45203543E+01 4 C5H10-M2D3 C 5 H 10 0300.00 3000.00 1385.00 1 1.39945443E+01 2.29446582E-02-7.82594153E-06 1.21260230E-09-7.02518457E-14 2 -1.31576943E+04-5.04083848E+01 1.20274147E+00 4.78872107E-02-2.48144766E-05 3 5.73514355E-09-3.91266685E-13-8.15212335E+03 2.01592579E+01 4 C5H11-M2R1 C 5 H 11 0300.00 3000.00 1389.00 1 1.53818750E+01 2.41141042E-02-8.27847584E-06 1.28831856E-09-7.48649188E-14 2 -1.84296128E+03-5.64907641E+01-5.92409395E-01 5.86734947E-02-3.65981110E-05 3 1.18412541E-08-1.59845819E-12 4.05970723E+03 3.04115490E+01 4 C5H11-M2R2 C 5 H 11 0300.00 3000.00 1378.00 1 1.39073137E+01 2.54249890E-02-8.74289372E-06 1.36202712E-09-7.92041157E-14 2 -3.68387054E+03-4.79619044E+01 2.42901065E+00 4.24407315E-02-1.30562253E-05 3 -1.97621133E-09 1.29529180E-12 1.38326760E+03 1.73279484E+01 4 C5H11-M2R3 C 5 H 11 0300.00 3000.00 1384.00 1 1.49694306E+01 2.41646361E-02-8.23351110E-06 1.27510885E-09-7.38548188E-14 2 -3.09681068E+03-5.37313735E+01-1.24027082E-01 5.36081314E-02-2.77532098E-05 3 5.91091365E-09-2.25584142E-13 2.74445698E+03 2.94230230E+01 4 C5H11-M2R4 C 5 H 11 0300.00 3000.00 1389.00 1 1.53818750E+01 2.41141042E-02-8.27847584E-06 1.28831856E-09-7.48649188E-14 2 -1.84296128E+03-5.64907641E+01-5.92409395E-01 5.86734947E-02-3.65981110E-05 3 1.18412541E-08-1.59845819E-12 4.05970723E+03 3.04115490E+01 4 C5H11-R1 C 5 H 11 0298.00 3000.00 1397.00 1 1.53234740E+01 2.39041200E-02-8.14771620E-06 1.26176240E-09-7.30677340E-14 2 -9.23241640E+02-5.49528860E+01-9.05255910E-01 6.10632850E-02-4.09491820E-05 3 1.46093470E-08-2.18859610E-12 4.83995300E+03 3.25574960E+01 4 C5H11-R2 C 5 H 11 0298.00 3000.00 1377.00 1 1.50998010E+01 2.37225330E-02-8.01388900E-06 1.23431040E-09-7.12300120E-14 2 -2.33420040E+03-5.29613980E+01 4.98943600E-01 5.09850180E-02-2.40687490E-05 3 3.59465210E-09 3.01383100E-13 3.40702370E+03 2.78600950E+01 4 C5H11-R3 C 5 H 11 0298.00 3000.00 1377.00 1 1.50998010E+01 2.37225330E-02-8.01388900E-06 1.23431040E-09-7.12300120E-14 2 -2.33420040E+03-5.36508800E+01 4.98943600E-01 5.09850180E-02-2.40687490E-05 3 3.59465210E-09 3.01383100E-13 3.40702370E+03 2.71706140E+01 4 C5H12-M2 C 5 H 12 0300.00 3000.00 1390.00 1 1.57973145E+01 2.62613369E-02-9.00865195E-06 1.40120752E-09-8.13944079E-14 2 -2.69072937E+04-6.15788664E+01-1.34131759E+00 6.31399950E-02-3.89549917E-05 3 1.24066911E-08-1.64037258E-12-2.05560944E+04 3.17254941E+01 4 C5H2 C 5 H 2 0298.00 3000.00 1000.00 1 1.13291700E+01 7.42405700E-03-2.62818900E-06 4.08254100E-10-2.30133300E-14 2 7.87870600E+04-3.61711700E+01 3.06232200E+00 2.70999800E-02-1.00917000E-05 3 -1.27274500E-08 9.16721900E-12 8.11496900E+04 7.07107800E+00 4 C5H3 C 5 H 3 0298.00 3000.00 1000.00 1 1.07876200E+01 9.53961900E-03-3.20674500E-06 4.73332300E-10-2.51213500E-14 2 6.39290400E+04-3.00544400E+01 4.32872000E+00 2.35248000E-02-5.85672300E-06 3 -1.21544900E-08 7.72647800E-12 6.58853100E+04 4.17325900E+00 4 C5H7-D1D3R5 C 5H 7O 0 0G 300.00 3000.00 1389.00 1 !1-hexene 0.11357016E+02 0.21436731E-01-0.72244894E-05 0.11346556E-08-0.71651918E-13 2 0.28388437E+05-0.32424644E+02-0.87482456E+01 0.10839239E+00-0.18067993E-03 3 0.15268354E-06-0.47426349E-10 0.34757934E+05 0.67860329E+02 4 C5H8-13 C 5 H 8 0300.00 3000.00 1000.00 1 1.15705030E+01 2.40575620E-02-8.98579490E-06 1.53219140E-09-9.89134720E-14 2 3.25289650E+03-3.78271940E+01 3.44317320E+00 3.34990360E-02-7.91239650E-06 3 -6.55475340E-10-3.17003750E-13 6.89222510E+03 9.11998650E+00 4 C5H9 C 5 H 9 0298.00 3000.00 1383.00 1 1.40840800E+01 2.08584950E-02-7.22620460E-06 1.13154430E-09-6.60424460E-14 2 5.42195060E+03-5.15386960E+01-6.97079540E-01 5.14354770E-02-3.04500500E-05 3 8.80925850E-09-9.94458080E-13 1.10172570E+04 2.93601360E+01 4 C5H9-M2D1R3 C 5 H 9 0300.00 3000.00 1391.00 1 1.39833960E+01 2.01019590E-02-6.78766860E-06 1.04526450E-09-6.03176200E-14 2 1.18881940E+04-4.59821410E+01 9.53815720E-01 4.55910030E-02-2.36626460E-05 3 4.99490280E-09-1.67193870E-13 1.69071310E+04 2.57500180E+01 4 C5H9-M2D1R4 C 5 H 9 0300.00 3000.00 1391.00 1 1.41405830E+01 2.03975030E-02-6.97411160E-06 1.08236540E-09-6.27769110E-14 2 1.32661740E+04-4.72566070E+01 4.92160890E-01 5.08009930E-02-3.29685580E-05 3 1.13230440E-08-1.64099540E-12 1.82172820E+04 2.66742680E+01 4 C5H9-M2D2R1 C 5 H 9 0298.00 3000.00 1393.00 1 1.44069860E+01 2.05332080E-02-7.00784420E-06 1.08633080E-09-6.29571480E-14 2 5.08930750E+03-5.21037040E+01 2.63587420E-01 5.24820550E-02-3.48093500E-05 3 1.22609710E-08-1.82061480E-12 1.01678350E+04 2.43383930E+01 4 C5H9-M2D2R4 C 5 H 9 0300.00 3000.00 1391.00 1 1.35737180E+01 2.08051070E-02-7.09905250E-06 1.10028900E-09-6.37582760E-14 2 1.19089320E+04-4.45997960E+01 1.97153300E+00 4.33342760E-02-2.23330730E-05 3 5.09550260E-09-3.33479680E-13 1.64606310E+04 1.94423680E+01 4 C5H9-M2D3R1 C 5 H 9 0298.00 3000.00 1384.00 1 1.42283650E+01 2.04026550E-02-6.99364100E-06 1.08727270E-09-6.31382040E-14 2 1.39013930E+04-4.84166400E+01-1.06806450E+00 5.62180120E-02-3.96778540E-05 3 1.49707560E-08-2.37364070E-12 1.92641120E+04 3.38034640E+01 4 C5H9-M2D3R2 C 5 H 9 0298.00 3000.00 1390.00 1 1.29408090E+01 2.63950940E-02-9.01724850E-06 1.39862410E-09-8.10846120E-14 2 -4.00652300E+04-4.76881140E+01 3.45537000E+00 3.62073820E-02-3.75399490E-06 3 -7.44268080E-09 2.44469630E-12-3.54413180E+04 7.79254730E+00 4 C6H C 6 H 1 0298.00 3000.00 1000.00 1 1.23700550E+01 5.21776990E-03-1.68850090E-06 2.58071490E-10-1.54728510E-14 2 1.21587390E+05-3.49527970E+01-2.56302990E-01 6.37938270E-02-1.14401180E-04 3 1.01367440E-07-3.43618550E-11 1.24088550E+05 2.49307500E+01 4 C6H10 C 6H 10 0 0 298.000 3000.000 1000.00 1 0.23903966E+02 0.12046216E-01-0.19588306E-05 0.00000000E+00 0.00000000E+00 2 -0.43733937E+04-0.10376594E+03-0.96299362E+00 0.60880377E-01-0.28062414E-04 3 0.00000000E+00 0.00000000E+00 0.45722054E+04 0.32010145E+02 4 C6H10-13 C 6.H 10. 0. 0.G 200.000 3000.000 1000. 1 !burcat 1.22036500E+01 2.83718594E-02-1.01536016E-05 1.62760437E-09-9.68053329E-14 2 9.92055464E+02-3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05 3 -8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03 4 C6H11 C 6 H 11 0298.00 3000.00 1388.00 1 1.73781060E+01 2.52715630E-02-8.74710350E-06 1.36884410E-09-7.98569280E-14 2 1.33730770E+03-6.77269440E+01-1.78981300E+00 6.71660910E-02-4.34180590E-05 3 1.43931010E-08-1.96953040E-12 8.35230470E+03 3.63570480E+01 4 C6H12-D1 C 6 H 12 0298.00 3000.00 1392.00 1 1.78337530E+01 2.67377660E-02-9.10036770E-06 1.40819770E-09-8.15124240E-14 2 -1.42062860E+04-6.83818850E+01-1.35275210E+00 6.98655430E-02-4.59408020E-05 3 1.56967340E-08-2.21296180E-12-7.34368620E+03 3.53120690E+01 4 C6H12-D2 C 6 H 12 0298.00 3000.00 1390.00 1 1.73616150E+01 2.71634900E-02-9.25249440E-06 1.43247720E-09-8.29472520E-14 2 -1.55509550E+04-6.61857340E+01-8.37810520E-01 6.64334710E-02-4.08801770E-05 3 1.27558010E-08-1.60665160E-12-8.86347330E+03 3.27785200E+01 4 C6H12-D3 C 6 H 12 0298.00 3000.00 1392.00 1 1.74392110E+01 2.72012910E-02-9.28739400E-06 1.44011760E-09-8.34782520E-14 2 -1.55311520E+04-6.72316180E+01-1.74471740E+00 7.02087490E-02-4.60836870E-05 3 1.58225610E-08-2.26113570E-12-8.63510110E+03 3.65273500E+01 4 C6H13-R1 C 6 H 13 0298.00 3000.00 1397.00 1 1.85219220E+01 2.82755900E-02-9.62785870E-06 1.49000930E-09-8.62480620E-14 2 -5.00124440E+03-7.06345860E+01-7.62937150E-01 7.18105210E-02-4.71329720E-05 3 1.62249790E-08-2.32087540E-12 1.89021560E+03 3.35439860E+01 4 C6H13-R2 C 6 H 13 0298.00 3000.00 1380.00 1 1.83687360E+01 2.80268110E-02-9.47032400E-06 1.45888530E-09-8.42002460E-14 2 -6.46093970E+03-6.90934020E+01 2.29560150E-01 6.33327320E-02-3.24135430E-05 3 6.46387690E-09-9.61420430E-14 5.25639160E+02 3.08006140E+01 4 C6H13-R3 C 6 H 13 0298.00 3000.00 1380.00 1 1.83687360E+01 2.80268110E-02-9.47032400E-06 1.45888530E-09-8.42002460E-14 2 -6.46093970E+03-6.90934020E+01 2.29560150E-01 6.33327320E-02-3.24135430E-05 3 6.46387690E-09-9.61420430E-14 5.25639160E+02 3.08006140E+01 4 C6H2 C 6 H 2 0298.00 3000.00 1000.00 1 1.32262810E+01 7.39043020E-03-2.27153810E-06 2.58752170E-10-5.53567410E-15 2 8.05652580E+04-4.12011760E+01-1.59326240E+00 8.05301450E-02-1.48006490E-04 3 1.33000310E-07-4.53323130E-11 8.32732270E+04 2.79808730E+01 4 C6H3 C 6 H 3 0298.00 3000.00 1000.00 1 5.81883430E+00 2.79334080E-02-1.78254270E-05 5.37025360E-09-6.17076270E-13 2 8.51882500E+04-9.21478270E-01 1.17906190E+00 5.55473600E-02-7.30761680E-05 3 5.20767360E-08-1.50469640E-11 8.56473120E+04 1.91791990E+01 4 C6H4-1 C 6 H 4 0298.00 3000.00 1000.00 1 1.27151820E+01 1.38396620E-02-4.37654400E-06 3.15416360E-10 4.66190260E-14 2 5.70311480E+04-3.94646000E+01 2.95902250E-01 5.80533180E-02-6.77667560E-05 3 4.33767620E-08-1.14188640E-11 6.00013710E+04 2.23189700E+01 4 C6H6-1 C 6 H 6 0298.00 3000.00 1000.00 1 1.08749180E+01 2.32933240E-02-9.44955350E-06 1.62553290E-09-8.47712000E-14 2 3.62240550E+04-3.03267560E+01 5.91144410E-02 5.57233390E-02-4.34852740E-05 3 1.44873910E-08-5.25125410E-13 3.90426880E+04 2.47967950E+01 4 C6H8 C 6H 8 0 0 298.000 3000.000 1000.00 1 0.28481979E+02-0.15702948E-01 0.26771697E-04-0.11780109E-07 0.16573427E-11 2 0.93346445E+04-0.12500226E+03 0.15850439E+01 0.40215142E-01 0.78439543E-05 3 -0.38761325E-07 0.18545207E-10 0.17949613E+05 0.19112625E+02 4 C6H9-1 C 6 H 9 0298.00 3000.00 1000.00 1 2.17869380E+01 1.18941290E-02-2.12091240E-06 0.00000000E+00 0.00000000E+00 2 2.00137520E+04-8.92189820E+01 2.05948890E+00 4.67535130E-02-1.86445050E-05 3 0.00000000E+00 0.00000000E+00 2.76656390E+04 2.02935250E+01 4 C6H9-2 C 6 H 9 0298.00 3000.00 1000.00 1 2.31659190E+01 1.08136080E-02-1.76381680E-06 0.00000000E+00 0.00000000E+00 2 1.11624020E+04-9.86003320E+01 3.16712710E-01 5.20698180E-02-2.19650570E-05 3 0.00000000E+00 0.00000000E+00 1.99268240E+04 2.78799020E+01 4 C7H12 C 7H 12 300.00 3000.00 1395.00 1 ! Benson rules 0.20782426E+02 0.26167813E-01-0.85377567E-05 0.12896073E-08-0.73571933E-13 2 -0.58382760E+04-0.83711185E+02-0.30661548E+01 0.87041514E-01-0.69178236E-04 3 0.29138267E-07-0.50017250E-11 0.19144507E+04 0.42518615E+02 4 C7H13 C 7 H 13 0298.00 3000.00 1392.00 1 2.06977800E+01 2.93585250E-02-9.99754350E-06 1.54773300E-09-8.96230820E-14 2 -1.23454650E+03-8.35627040E+01-2.01707660E+00 8.08915560E-02-5.43383900E-05 3 1.88066110E-08-2.66059250E-12 6.81102830E+03 3.89797230E+01 4 C7H14-D1 C 7 H 14 0298.00 3000.00 1392.00 1 2.10898040E+01 3.10607880E-02-1.05644790E-05 1.63405780E-09-9.45598220E-14 2 -1.83260060E+04-8.44391110E+01-1.67720550E+00 8.24611600E-02-5.46504110E-05 3 1.87862300E-08-2.65737980E-12-1.02168600E+04 3.85068030E+01 4 C7H14-D2 C 7 H 14 0298.00 3000.00 1390.00 1 2.06192050E+01 3.14852990E-02-1.07162060E-05 1.65827660E-09-9.59911790E-14 2 -1.96713160E+04-8.22519390E+01-1.16533280E+00 7.90439810E-02-4.96101670E-05 3 1.58569010E-08-2.05346430E-12-1.17362360E+04 3.59871070E+01 4 C7H14-D3 C 7 H 14 0298.00 3000.00 1392.00 1 2.06822750E+01 3.15388630E-02-1.07571210E-05 1.66690260E-09-9.65810390E-14 2 -1.96450600E+04-8.25235000E+01-2.03026990E+00 8.26324380E-02-5.45514470E-05 3 1.87705820E-08-2.67571220E-12-1.15141030E+04 4.02316270E+01 4 C7H14O3-A1HP2 C 7 H 14 O 3 0298.00 3000.00 1387.00 1 3.14039860E+01 2.85485200E-02-9.69585690E-06 1.50017010E-09-8.68909490E-14 2 -5.74044720E+04-1.31576610E+02-1.01240540E+00 1.08525210E-01-8.59990880E-05 3 3.49272960E-08-5.73789850E-12-4.66314950E+04 4.09175090E+01 4 C7H14O3-A1HP3 C 7 H 14 O 3 0298.00 3000.00 1388.00 1 2.90744510E+01 3.17177460E-02-1.10262650E-05 1.73053610E-09-1.01161700E-13 2 -5.82345480E+04-1.18064320E+02 2.21629330E+00 9.47373760E-02-6.90473650E-05 3 2.67820400E-08-4.36392180E-12-4.87965510E+04 2.63157130E+01 4 C7H14O3-A1HP4 C 7 H 14 O 3 0298.00 3000.00 1388.00 1 2.90744510E+01 3.17177460E-02-1.10262650E-05 1.73053610E-09-1.01161700E-13 2 -5.82345480E+04-1.18064320E+02 2.21629330E+00 9.47373760E-02-6.90473650E-05 3 2.67820400E-08-4.36392180E-12-4.87965510E+04 2.63157130E+01 4 C7H14O3-A1HP5 C 7 H 14 O 3 0298.00 3000.00 1388.00 1 2.90744510E+01 3.17177460E-02-1.10262650E-05 1.73053610E-09-1.01161700E-13 2 -5.82345480E+04-1.18064320E+02 2.21629330E+00 9.47373760E-02-6.90473650E-05 3 2.67820400E-08-4.36392180E-12-4.87965510E+04 2.63157130E+01 4 C7H14O3-A2HP1 C 7 H 14 O 3 0298.00 3000.00 1385.00 1 3.07082730E+01 2.92465420E-02-9.95807580E-06 1.54315780E-09-8.94718150E-14 2 -5.87615590E+04-1.27058900E+02-9.64230110E-01 1.08158990E-01-8.67775770E-05 3 3.61807460E-08-6.14661800E-12-4.82404880E+04 4.13251140E+01 4 C7H14O3-A2HP3 C 7 H 14 O 3 0298.00 3000.00 1388.00 1 3.05981610E+01 2.97258860E-02-1.01972580E-05 1.58732410E-09-9.22942420E-14 2 -6.09638920E+04-1.27837880E+02-1.45570670E+00 1.08772380E-01-8.59757430E-05 3 3.51095320E-08-5.83436500E-12-5.02602030E+04 4.28185430E+01 4 C7H14O3-A2HP4 C 7 H 14 O 3 0298.00 3000.00 1387.00 1 2.88330390E+01 3.20168100E-02-1.11508460E-05 1.75226160E-09-1.02520450E-13 2 -6.20142470E+04-1.17499700E+02 1.52936690E+00 9.58173470E-02-6.96688520E-05 3 2.69540380E-08-4.38728130E-12-5.23839540E+04 2.93851330E+01 4 C7H14O3-A2HP5 C 7 H 14 O 3 0298.00 3000.00 1387.00 1 2.88330390E+01 3.20168100E-02-1.11508460E-05 1.75226160E-09-1.02520450E-13 2 -6.20142470E+04-1.17499700E+02 1.52936690E+00 9.58173470E-02-6.96688520E-05 3 2.69540380E-08-4.38728130E-12-5.23839540E+04 2.93851330E+01 4 C7H14O3-A2HP6 C 7 H 14 O 3 0298.00 3000.00 1387.00 1 2.88330390E+01 3.20168100E-02-1.11508460E-05 1.75226160E-09-1.02520450E-13 2 -6.20142470E+04-1.17499700E+02 1.52936690E+00 9.58173470E-02-6.96688520E-05 3 2.69540380E-08-4.38728130E-12-5.23839540E+04 2.93851330E+01 4 C7H14O3-A3HP1 C 7 H 14 O 3 0298.00 3000.00 1384.00 1 2.80739930E+01 3.26743190E-02-1.13798760E-05 1.78819290E-09-1.04618330E-13 2 -5.95401540E+04-1.12628650E+02 2.77522940E+00 9.05308440E-02-6.36476020E-05 3 2.42107780E-08-3.94769760E-12-5.04144220E+04 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3.21567910E-02-1.11961570E-05 1.75895000E-09-1.02891960E-13 2 -6.20252990E+04-1.16135260E+02 2.32269740E+00 9.45160150E-02-6.99057180E-05 3 2.79772920E-08-4.74244430E-12-5.27586830E+04 2.53458270E+01 4 C7H14O-E12 C 7 H 14 O 1 0298.00 3000.00 1395.00 1 2.37000140E+01 3.19736200E-02-1.10051910E-05 1.71573270E-09-9.98299290E-14 2 -3.29513290E+04-9.82875050E+01-3.81099000E+00 9.88275900E-02-7.45611000E-05 3 2.97911410E-08-4.92830060E-12-2.35902180E+04 4.86553340E+01 4 C7H14O-E13 C 7 H 14 O 1 0298.00 3000.00 1397.00 1 2.33840160E+01 3.26747680E-02-1.12496960E-05 1.75424240E-09-1.02088360E-13 2 -3.35320680E+04-9.93857330E+01-6.65407600E+00 1.06857690E-01-8.28600370E-05 3 3.37794030E-08-5.65586100E-12-2.34614630E+04 6.05805870E+01 4 C7H14O-E14 C 7 H 14 O 1 0298.00 3000.00 1397.00 1 2.31118910E+01 3.33659360E-02-1.14966230E-05 1.79372700E-09-1.04427250E-13 2 -4.38631330E+04-9.93440340E+01-7.67475340E+00 1.08451020E-01-8.27531080E-05 3 3.30380470E-08-5.41492430E-12-3.34640970E+04 6.49157210E+01 4 C7H14O-E15 C 7 H 14 O 1 0298.00 3000.00 1399.00 1 2.28090140E+01 3.39125260E-02-1.16560150E-05 1.81563400E-09-1.05584520E-13 2 -4.69608760E+04-1.01439270E+02-8.08057120E+00 1.07770520E-01-7.96269390E-05 3 3.04530200E-08-4.75685660E-12-3.64257640E+04 6.38156540E+01 4 C7H14O-E23 C 7 H 14 O 1 0298.00 3000.00 1397.00 1 2.46307400E+01 3.11695970E-02-1.07258440E-05 1.67199960E-09-9.72807980E-14 2 -3.54766580E+04-1.03890700E+02-4.47550410E+00 1.03076280E-01-8.00239900E-05 3 3.25526200E-08-5.42645690E-12-2.57371870E+04 5.10770550E+01 4 C7H14O-E24 C 7 H 14 O 1 0298.00 3000.00 1400.00 1 2.39263700E+01 3.19760130E-02-1.09563800E-05 1.70304470E-09-9.88892530E-14 2 -3.57770120E+04-1.02450760E+02-6.14247500E+00 1.06851130E-01-8.34772180E-05 3 3.40576580E-08-5.66867940E-12-2.58080920E+04 5.73755830E+01 4 C7H14O-E25 C 7 H 14 O 1 0298.00 3000.00 1400.00 1 2.36576560E+01 3.26661810E-02-1.12033720E-05 1.74258160E-09-1.01232860E-13 2 -4.61139810E+04-1.02440730E+02-7.32465040E+00 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1.93195910E-08-2.68753460E-12-1.78233110E+04 3.56475170E+01 4 C7H15O-O2 C 7 H 15 O 1 0298.00 3000.00 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.87360860E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.77738320E+01 4 C7H15O-O3 C 7 H 15 O 1 0298.00 3000.00 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.87360860E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.77738320E+01 4 C7H15O-O4 C 7 H 15 O 1 0298.00 3000.00 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.94255680E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.70843510E+01 4 C7H15-R1 C 7 H 15 0298.00 3000.00 1390.00 1 2.17940710E+01 3.26280240E-02-1.11138240E-05 1.72067150E-09-9.96367000E-14 2 -9.20938220E+03-8.64954310E+01-4.99570410E-01 8.08826470E-02-5.00532750E-05 3 1.56549310E-08-1.96616230E-12-1.04590220E+03 3.46564010E+01 4 C7H15-R2 C 7 H 15 0298.00 3000.00 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.52209650E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.37321510E+01 4 C7H15-R3 C 7 H 15 0298.00 3000.00 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.52209650E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.37321510E+01 4 C7H15-R4 C 7 H 15 0298.00 3000.00 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.59104470E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.30426690E+01 4 C7H16O2-HP1 C 7 H 16 O 2 0298.00 3000.00 1391.00 1 2.73495730E+01 3.52545290E-02-1.21399640E-05 1.89323260E-09-1.10181890E-13 2 -4.68079340E+04-1.11768750E+02 1.50495380E+00 9.18579070E-02-5.89020050E-05 3 1.93151330E-08-2.59456020E-12-3.73847360E+04 2.84884190E+01 4 C7H16O2-HP2 C 7 H 16 O 2 0298.00 3000.00 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.14402220E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.15310040E+01 4 C7H16O2-HP3 C 7 H 16 O 2 0298.00 3000.00 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.14402220E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.15310040E+01 4 C7H16O2-HP4 C 7 H 16 O 2 0298.00 3000.00 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.15091700E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.08415230E+01 4 CC4H8O C 4 H 8 O 1 300.000 3000.000 1401.000 1 1.35131704E+01 1.91666441E-02-6.53902359E-06 1.01366570E-09-5.87546671E-14 2 -2.00311488E+04-5.22146967E+01-5.27768230E+00 6.52482242E-02-5.00209030E-05 3 1.97452179E-08-3.15605813E-12-1.37706522E+04 4.78500688E+01 4 C-C6H7 C 6 H 7 0298.00 3000.00 1000.00 1 1.99968410E+01 1.11895430E-03 1.16497560E-05-6.27794710E-09 9.49395080E-13 2 1.67300590E+04-8.37469330E+01-3.03284930E+00 5.08045180E-02-6.91502920E-06 3 -2.97159740E-08 1.62963530E-11 2.38953830E+04 3.89091800E+01 4 CH C 1H 1 0 0 298.000 3000.000 1000.00 1 0.21962233E+01 0.23403810E-02-0.70582013E-06 0.90075822E-10-0.38550401E-14 2 0.70867234E+05 0.91783733E+01 0.32002025E+01 0.20728756E-02-0.51344314E-05 3 0.57338903E-08-0.19555332E-11 0.70452594E+05 0.33315878E+01 4 CH2-1 C 1H 2 0 0 298.000 3000.000 1000.00 1 0.35528886E+01 0.20667883E-02-0.19141160E-06-0.11046734E-09 0.20213496E-13 2 0.49849754E+05 0.16865701E+01 0.39712651E+01-0.16990888E-03 0.10253689E-05 3 0.24925508E-08-0.19812663E-11 0.49893676E+05 0.57532072E-01 4 CH2-3 C 1H 2 0 0 298.000 3000.000 1000.00 1 0.36364078E+01 0.19330566E-02-0.16870163E-06-0.10098994E-09 0.18082558E-13 2 0.45341340E+05 0.21565607E+01 0.37622371E+01 0.11598191E-02 0.24895854E-06 3 0.88008356E-09-0.73324354E-12 0.45367906E+05 0.17125776E+01 4 CH2CH2CHO C 3 H 5 O 1 0298.00 3000.00 1371.00 1 9.97669730E+00 1.15899380E-02-3.93593250E-06 6.08601510E-10-3.52246870E-14 2 -2.41115820E+03-2.36014420E+01 2.95202750E+00 2.48297050E-02-1.23487150E-05 3 2.49449870E-09-8.44820690E-14 3.85181940E+02 1.53181390E+01 4 CH2CH2COCH3 C 4 H 7 O 1 0298.00 3000.00 1380.00 1 1.24694370E+01 1.71022140E-02-5.92156730E-06 9.26816810E-10-5.40730500E-14 2 -1.01378240E+04-3.62186370E+01 2.40255610E+00 3.67294270E-02-1.97316510E-05 3 5.07323220E-09-4.99655280E-13-6.15006890E+03 1.93993390E+01 4 CH2CH2OH Burcat C 2 H 5 O 1 200.000 3000.00 1000.00 1 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2 -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4 CH2CHO C 2H 3O 1 0 298.000 3000.000 1000.00 1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 0.49032178E+03-0.50452509E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3 -0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95582905E+01 4 CH2CO C 2H 2O 1 0 298.000 3000.000 1000.00 1 0.60388174E+01 0.58048405E-02-0.19209538E-05 0.27944846E-09-0.14588675E-13 2 -0.85834023E+04-0.76575813E+01 0.29749708E+01 0.12118712E-01-0.23450457E-05 3 -0.64666850E-08 0.39056492E-11-0.76326367E+04 0.86735525E+01 4 CH2O C 1H 2O 1 0 298.000 3000.000 1000.00 1 0.29956062E+01 0.66813212E-02-0.26289547E-05 0.47371529E-09-0.32125175E-13 2 -0.15320369E+05 0.69125724E+01 0.16527312E+01 0.12631439E-01-0.18881685E-04 3 0.20500314E-07-0.84132371E-11-0.14865404E+05 0.13784820E+02 4 CH2OH C 1H 3O 1 0 298.000 3000.000 1000.00 1 0.47235041E+01 0.61020441E-02-0.19132094E-05 0.27607427E-09-0.14548367E-13 2 -0.39329165E+04-0.85243821E-01 0.33368406E+01 0.65881237E-02 0.29979328E-05 3 -0.58719714E-08 0.21229572E-11-0.33168267E+04 0.80668154E+01 4 CH3 C 1H 3 0 0 298.000 3000.000 1000.00 1 0.28440516E+01 0.61379741E-02-0.22303452E-05 0.37851608E-09-0.24521590E-13 2 0.16437809E+05 0.54526973E+01 0.24304428E+01 0.11124099E-01-0.16802203E-04 3 0.16218287E-07-0.58649526E-11 0.16423781E+05 0.67897940E+01 4 CH3CHCO C 3 H 4 O 1 0298.00 3000.00 1400.00 1 1.00219120E+01 9.56966300E-03-3.26221640E-06 5.05231710E-10-2.92593260E-14 2 -1.42482740E+04-2.77829970E+01 1.48380120E+00 3.22203010E-02-2.70250030E-05 3 1.20499160E-08-2.18365930E-12-1.15276540E+04 1.71552070E+01 4 CH3CHCOCH3 C 4 H 7 O 1 0298.00 3000.00 1685.00 1 1.07613640E+01 1.87333350E-02-6.59368440E-06 1.04870720E-09-6.20096740E-14 2 -1.51823520E+04-2.63491540E+01 2.49798070E+00 3.35071700E-02-1.38163700E-05 3 1.10802780E-09 3.83650090E-13-1.20439070E+04 1.94105900E+01 4 CH3CHO C 2H 4O 1 0 298.000 3000.000 1000.00 1 0.58686504E+01 0.10794241E-01-0.36455303E-05 0.54129123E-09-0.28968442E-13 2 -0.22645687E+05-0.60129461E+01 0.25056953E+01 0.13369907E-01 0.46719533E-05 3 -0.11281401E-07 0.42635661E-11-0.21245887E+05 0.13350887E+02 4 CH3CHOH C 2 H 5 O 1 0298.00 3000.00 1000.00 1 6.76654240E+00 1.16344360E-02-3.77906510E-06 5.38288750E-10-2.73153450E-14 2 -5.60929690E+03-9.41120720E+00 2.48133280E+00 1.67900360E-02 3.77554990E-06 3 -1.39234970E-08 6.00951930E-12-4.01200540E+03 1.45684590E+01 4 CH3CO C 2H 3O 1 0 298.000 3000.000 1000.00 1 0.56122789E+01 0.84498860E-02-0.28541472E-05 0.42383763E-09-0.22684037E-13 2 -0.51878633E+04-0.32749491E+01 0.31252785E+01 0.97782202E-02 0.45214483E-05 3 -0.90094616E-08 0.31937179E-11-0.41085078E+04 0.11228854E+02 4 CH3CO2 C 2 H 3 O 2 0g 300.000 3000.000 1395.000 1 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 CH3CO3 C 2 H 3 O 3 0g 300.000 3000.000 1391.000 1 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 CH3CO3H C 2 H 4 O 3 0g 300.000 3000.000 1391.000 1 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 CH3COCH2 C 3 H 5 O 1 0298.00 3000.00 1391.00 1 1.02303980E+01 1.16494160E-02-4.01005540E-06 6.25205250E-10-3.63784360E-14 2 -8.44380460E+03-2.79197220E+01 1.80339190E+00 3.01407080E-02-1.93505550E-05 3 6.38199030E-09-8.66103180E-13-5.37233260E+03 1.78046410E+01 4 CH3COCH3 C 3 H 6 O 1 0298.00 3000.00 1374.00 1 9.91421980E+00 1.46030710E-02-5.06085760E-06 7.92682850E-10-4.62739640E-14 2 -3.11167420E+04-2.86113210E+01 1.30767160E+00 2.92021740E-02-1.19045620E-05 3 6.52150090E-10 4.67751200E-13-2.75328270E+04 1.96395020E+01 4 CH3O C 1H 3O 1 0 298.000 3000.000 1000.00 1 0.37707996E+01 0.78714974E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2 0.12783252E+03 0.29295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3 -0.73776363E-08 0.20756105E-11 0.97860107E+03 0.13152177E+02 4 CH3O2 C 1H 3O 2 0 298.000 3000.000 1000.00 1 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 0.52621851E+03-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-07 3 -0.11274587E-07 0.56665133E-11 0.20695879E+04 0.15007068E+02 4 CH3O2H C 1H 4O 2 0 298.000 3000.000 1390.00 1 0.84311709E+01 0.80681791E-02-0.27709492E-05 0.43133224E-09-0.25069215E-13 2 -0.19667877E+05-0.18613792E+02 0.32344282E+01 0.19012977E-01-0.11338629E-04 3 0.34030665E-08-0.41183022E-12-0.17719793E+05 0.97595108E+01 4 CH3OH C 1H 4O 1 0 298.000 3000.000 1000.00 1 0.40290613E+01 0.93765929E-02-0.30502542E-05 0.43587933E-09-0.22247232E-13 2 -0.26157910E+05 0.23781958E+01 0.26601152E+01 0.73415078E-02 0.71700506E-05 3 -0.87931937E-08 0.23905704E-11-0.25353484E+05 0.11232631E+02 4 CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 3000.000 1000.0 1 ! This is from Burcat 2014-07-09 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 CO C 1O 1 0 0 298.000 3000.000 1000.00 1 0.30250780E+01 0.14426885E-02-0.56308270E-06 0.10185813E-09-0.69109510E-14 2 -0.14268350E+05 0.61082170E+01 0.32624510E+01 0.15119409E-02-0.38817550E-05 3 0.55819440E-08-0.24749510E-11-0.14310539E+05 0.48488970E+01 4 !CO H 0 C 1 O 1 G 298.0 3000.0 1000.0 1 ! Goldsmith ! 2.67221589E+00 2.14795865E-03-1.09600046E-06 2.67704940E-10-2.55232313E-14 2 !-1.41047428E+04 8.02677269E+00 3.80247114E+00-2.25185963E-03 5.20575536E-06 3 !-3.65732275E-09 8.67311679E-13-1.43329842E+04 2.55332027E+00 4 CO2 C 1O 2 0 0 298.000 3000.000 1000.00 1 0.44536230E+01 0.31401680E-02-0.12784105E-05 0.23939960E-09-0.16690333E-13 2 -0.48966960E+05-0.95539590E+00 0.22757240E+01 0.99220720E-02-0.10409113E-04 3 0.68666860E-08-0.21172800E-11-0.48373140E+05 0.10188488E+02 4 !CO2 H 0 C 1 O 2 G 298.0 3000.0 1000.0 1 ! Goldsmith ! 3.64040468E+00 4.93199615E-03-2.70677442E-06 7.03503909E-10-7.06893347E-14 2 !-4.87796744E+04 3.40411502E+00 2.11231308E+00 1.07974715E-02-1.19114446E-05 3 ! 7.62857192E-09-2.12847092E-12-4.84358078E+04 1.09027469E+01 4 CYC5H5- C 5H 5 0 0 298.000 3000.000 1000.00 1 0.10844066E+02 0.15392837E-01-0.55630421E-05 0.90189371E-09-0.54156531E-13 2 0.26900566E+05-0.35254948E+02-0.95903718E+00 0.31396859E-01 0.26723794E-04 3 -0.68941872E-07 0.33301856E-10 0.30729120E+05 0.29072816E+02 4 CYC5H6 C 5H 6 0 0 298.000 3000.000 1000.00 1 0.10624320E+02 0.17735448E-01-0.62330446E-05 0.97308317E-09-0.55500130E-13 2 0.10772188E+05-0.35773422E+02-0.28978958E+01 0.43484777E-01-0.33511005E-05 3 -0.31103756E-07 0.16912444E-10 0.15084742E+05 0.36894760E+02 4 CYC6H4 C 6 H 4 0298.00 3000.00 1000.00 1 1.38492090E+01 7.88079200E-03 1.82438360E-06-2.11691660E-09 3.74599770E-13 2 4.74463400E+04-5.04049530E+01-3.09912680E+00 5.40305640E-02-4.08390040E-05 3 1.07388370E-08 9.80784900E-13 5.22057110E+04 3.74152070E+01 4 FC6H6 Fulvene C 6H 6 0 0G 200.000 3000.000 1000.0 1 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 H H 1 0 0 0 298.000 3000.000 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25471620E+05-0.46011760E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25471620E+05-0.46011760E+00 4 !H2 H 2 0 0 0 298.000 3000.000 1000.00 1 ! Burcat ! 0.29914230E+01 0.70006440E-03-0.56338280E-07-0.92315780E-11 0.15827519E-14 2 !-0.83503400E+03-0.13551101E+01 0.32981240E+01 0.82494410E-03-0.81430150E-06 3 !-0.94754340E-10 0.41348720E-12-0.10125209E+04-0.32940940E+01 4 !H2 H 2 0 0 0 298.000 3000.00 1000.000 1 ! MOPAC PM7 !3.91862730E+00-1.15152350E-03 1.02323450E-06-2.99892390E-10 3.07828490E-14 2 !-1.15549720E+03-6.38704390E+00 3.49719110E+00 1.04406890E-05 1.70405330E-08 3 !-1.02982400E-10 9.95156400E-14-1.04261590E+03-4.21755210E+00 4 !H2 H 2 0 0 0 298.000 3000.00 1000.000 1 ! GAMESS without experimental value ! 3.70577760E+00-8.48568700E-04 9.90132190E-07-3.29832980E-10 3.71257600E-14 2 !-1.07163420E+03-5.26773930E+00 3.46948530E+00 2.34156770E-04-6.07883520E-07 3 ! 5.88213380E-10-1.27935610E-13-1.04054710E+03-4.18391660E+00 4 H2 H 2 0 0 0 298.000 3000.000 1000.00 1 ! GAMESS experimental 3.59804430E+00-6.43164100E-04 8.89336890E-07-3.10195110E-10 3.58359950E-14 2 -1.03476830E+03-4.68157430E+00 3.46133200E+00 3.06190850E-04-8.31126890E-07 3 8.64128790E-10-2.28977270E-13-9.92336630E+02-4.15155500E+00 4 H2C4O C 4 H 2 O 1 0298.00 3000.00 1000.00 1 1.02688800E+01 4.89616400E-03-4.88508100E-07-2.70856600E-10 5.10701300E-14 2 2.34690300E+04-2.81598500E+01 4.81097100E+00 1.31399900E-02 9.86507300E-07 3 -6.12072000E-09 1.64000300E-12 2.54580300E+04 2.11342400E+00 4 H2O H 2O 1 0 0 298.000 3000.000 1000.00 1 0.26721450E+01 0.30562930E-02-0.87302600E-06 0.12009964E-09-0.63916180E-14 2 -0.29899210E+05 0.68628170E+01 0.33868420E+01 0.34749820E-02-0.63546960E-05 3 0.69685810E-08-0.25065880E-11-0.30208110E+05 0.25902320E+01 4 H2O2 H 2O 2 0 0 298.000 3000.000 1000.00 1 0.45731670E+01 0.43361360E-02-0.14746888E-05 0.23489030E-09-0.14316536E-13 2 -0.18006960E+05 0.50113690E+00 0.33887530E+01 0.65692260E-02-0.14850125E-06 3 -0.46258050E-08 0.24715140E-11-0.17663140E+05 0.67853630E+01 4 !H2O2 H 2O 2 0 0 298.000 3000.000 1000.00 1 ! Goldsmith ! 3.69370684E+00 5.68657782E-03-2.49129909E-06 5.39632959E-10-4.69526598E-14 2 !-1.75344065E+04 5.38396941E+00 3.49023750E+00 4.56236214E-03 3.03586997E-06 3 !-6.32874728E-09 2.62194355E-12-1.74279031E+04 6.77235305E+00 4 HCCO C 2H 1O 1 0 298.000 3000.000 1000.00 1 0.67580728E+01 0.20004003E-02-0.20276073E-06-0.10411318E-09 0.19651647E-13 2 0.19015133E+05-0.90712624E+01 0.50479651E+01 0.44534779E-02 0.22682828E-06 3 -0.14820946E-08 0.22507415E-12 0.19658918E+05 0.48184395E+00 4 HCO C 1H 1O 1 0 298.000 3000.000 1000.00 1 0.35572710E+01 0.33455720E-02-0.13350060E-05 0.24705720E-09-0.17138500E-13 2 0.39163240E+04 0.55522990E+01 0.28983290E+01 0.61991460E-02-0.96230840E-05 3 0.10898249E-07-0.45748850E-11 0.41599220E+04 0.89836140E+01 4 HO2 H 1O 2 0 0 298.000 3000.000 1000.00 1 0.40721910E+01 0.21312960E-02-0.53081450E-06 0.61122690E-10-0.28411640E-14 2 -0.15797270E+03 0.34760290E+01 0.29799630E+01 0.49966970E-02-0.37909970E-05 3 0.23541920E-08-0.80890240E-12 0.17622730E+03 0.92227240E+01 4 !HO2 H 1 C 0 O 2 G 298.0 3000.0 1000.0 1 ! Goldsmith ! 3.28110235E+00 3.77506215E-03-1.75648628E-06 4.07034574E-10-3.78181331E-14 2 ! 2.24752226E+02 7.71463465E+00 3.60723090E+00 4.61881768E-04 6.97418735E-06 3 !-8.41984228E-09 3.04543691E-12 2.35057523E+02 6.58114050E+00 4 HOC2H4O2 C 2H 5O 3 0g 300.000 3000.00 1395.00 1 9.22339915E+00 1.41346358E-02-4.75283025E-06 7.28795964E-10-4.18969629E-14 2 -2.35984031E+04-1.53847386E+01 3.58811609E+00 2.99414161E-02-2.35156549E-05 3 1.12635525E-08-2.28663686E-12-2.17409435E+04 1.42166729E+01 4 I-A-C5H10 C 5H 10 0298.00 3000.00 1000.00 1 !Burcat 9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13 2 -9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04 3 -1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03 4 I-A-C5H8 Isoprene C 5H 8 200.000 3000.000 1000. 1 !Burcat 1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14 2 3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05 3 -7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03 4 I-A-C5H9P m2d1r4 C 5H 9O 0 0 300.000 3000.000 1391.000 1 ! calculated using Benson rule 0.14140583E+02 0.20397503E-01-0.69741116E-05 0.10823654E-08-0.62776911E-13 2 0.13266174E+05-0.47256607E+02 0.49216089E+00 0.50800993E-01-0.32968558E-04 3 0.11323044E-07-0.16409954E-11 0.18217282E+05 0.26674268E+02 4 I-A-C5H9S m2d1r3 C 5H 9O 0 0 300.000 3000.000 1391.000 1 ! calculated using Benson rule 0.13983396E+02 0.20101959E-01-0.67876686E-05 0.10452645E-08-0.60317620E-13 2 0.11888194E+05-0.45982141E+02 0.95381572E+00 0.45591003E-01-0.23662646E-04 3 0.49949028E-08-0.16719387E-12 0.16907131E+05 0.25750018E+02 4 I-C3H5CHO C 4 H 6 O 1 0298.00 3000.00 1396.00 1 1.36203960E+01 1.37917190E-02-4.73370120E-06 7.36655230E-10-4.20097970E-14 2 -2.00025270E+04-4.73184530E+01 6.27183790E-01 4.66780250E-02-3.74430630E-05 3 1.58330540E-08-2.73952160E-12-1.57203120E+04 2.16034290E+01 4 I-C3H5CO C 4 H 5 O 1 0298.00 3000.00 1397.00 1 1.30667440E+01 1.16704240E-02-3.99106520E-06 6.19498150E-10-3.59348250E-14 2 -3.36519340E+03-4.35803090E+01 1.85097070E+00 4.18855850E-02-3.62553730E-05 3 1.65690660E-08-3.05850850E-12 1.70381440E+02 1.53014430E+01 4 I-C3H7 i-propyl C 3H 7 0 0G 200.000 3000.000 1000.00 1 !Burcat 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 I-C3H7CHO C 4 H 8 O 1 0298.00 3000.00 1391.00 1 1.37501660E+01 1.83126720E-02-6.28572630E-06 9.78250760E-10-5.68538650E-14 2 -3.26936770E+04-4.77270550E+01-2.73021380E-01 4.89696310E-02-3.12770050E-05 3 1.00052950E-08-1.27512070E-12-2.76054740E+04 2.83451140E+01 4 I-C3H7O C 3 H 7 O 1 0298.00 3000.00 1396.00 1 1.11265530E+01 1.58407520E-02-5.42391590E-06 8.42560090E-10-4.88988740E-14 2 -1.24213330E+04-3.45968830E+01-9.69615600E-01 4.48455150E-02-3.26479820E-05 3 1.27420940E-08-2.07979340E-12-8.25420040E+03 3.01697990E+01 4 I-C3H7O2 C 3 H 7 O 2 0298.00 3000.00 1392.00 1 1.32613160E+01 1.62501080E-02-5.58631800E-06 8.70057470E-10-5.05849470E-14 2 -1.31940580E+04-4.21041660E+01 1.03495450E+00 4.69942370E-02-3.66525520E-05 3 1.57084170E-08-2.81956120E-12-9.06344820E+03 2.29566920E+01 4 I-C3H7O2H C 3 H 8 O 2 0298.00 3000.00 1392.00 1 1.56704580E+01 1.65332160E-02-5.73195350E-06 8.97980100E-10-5.24269020E-14 2 -3.24772780E+04-5.57998960E+01 1.72544980E-01 5.52028090E-02-4.38798490E-05 3 1.84899350E-08-3.21179570E-12-2.72807180E+04 2.66615170E+01 4 I-C4H10 isobutane C 4 H 10 200.000 3000.000 1000. 1 !Burcat 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4 I-C4H3 C 4H 3 0 0 200.000 3000.000 1000. 1 !Burcat 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 I-C4H5 C 4H 5 0 200.000 3000.000 1000. 1 !Burcat 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 I-C4H6O C 4 H 6 O 1 0298.00 3000.00 1388.00 1 0.13115005E+02 0.14343224E-01-0.48581903E-05 0.74933080E-09-0.43277368E-13 2 -0.75532248E+04-0.46645261E+02-0.10225291E+01 0.51048275E-01-0.42028329E-04 3 0.18052851E-07-0.31349969E-11-0.30260404E+04 0.27952248E+02 4 I-C4H6O2H C 4 H 7 O 2 0298.00 3000.00 1388.00 1 0.16677168E+02 0.15653764E-01-0.54248674E-05 0.84979075E-09-0.49614783E-13 2 0.53839395E+04-0.56289213E+02 0.29459931E+01 0.47507635E-01-0.34113730E-04 3 0.12855372E-07-0.20202177E-11 0.10221101E+05 0.17613700E+02 4 I-C4H6O3 C 4 H 6 O 3 0298.00 3000.00 1387.00 1 0.18407038E+02 0.14633172E-01-0.50779394E-05 0.79615716E-09-0.46512453E-13 2 -0.38179233E+05-0.68753465E+02-0.83765600E-02 0.65846992E-01-0.61473255E-04 3 0.29409765E-07-0.55804611E-11-0.32532189E+05 0.27362949E+02 4 I-C4H6OH C 4 H 7 O 1 0298.00 3000.00 1390.00 1 1.40310930E+01 1.55317540E-02-5.32754960E-06 8.28785900E-10-4.81545260E-14 2 -7.69378230E+03-4.76555310E+01 8.63371230E-01 4.68711280E-02-3.43580340E-05 3 1.33031050E-08-2.13914980E-12-3.14948300E+03 2.29075520E+01 4 I-C4H7 C 4 H 7 200.000 3000.000 1000.00 1 ! 2-methylal T05/04 taken from burcat 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 I-C4H7CO C 5 H 7 O 1 0g 300.000 3000.000 1389.000 1 1.50719878E+01 1.73699154E-02-5.99945908E-06 9.37552201E-10-5.46431990E-14 2 -1.95861047E+03-4.99069151E+01 1.51384222E+00 4.77704979E-02-3.20899057E-05 3 1.12121124E-08-1.63036012E-12 2.92154531E+03 2.34347421E+01 4 I-C4H7O C 4 H 7 O 1 0298.00 3000.00 1386.00 1 1.33457620E+01 1.61218590E-02-5.44376400E-06 8.38199370E-10-4.83608280E-14 2 6.11443640E+02-4.36818840E+01 1.74700690E+00 4.07783440E-02-2.44750240E-05 3 7.06502960E-09-7.51570590E-13 4.86979230E+03 1.94536000E+01 4 I-C4H7O2 C 4 H 7 O 2 0298.00 3000.00 1388.00 1 0.14626644E+02 0.17640412E-01-0.60681134E-05 0.94563356E-09-0.55004943E-13 2 -0.17630928E+04-0.47056485E+02 0.31655512E+01 0.43125242E-01-0.28293667E-04 3 0.10131419E-07-0.15785866E-11 0.24531461E+04 0.15133917E+02 4 I-C4H7O2H C 4 H 8 O 2 0g 300.000 3000.000 1392.00 1 1.69234564E+01 1.78396769E-02-6.14273279E-06 9.57895028E-10-5.57438304E-14 2 -2.00040686E+04-5.94746070E+01 2.99117402E+00 5.03349278E-02-3.56280061E-05 3 1.33952154E-08-2.11053409E-12-1.51095046E+04 1.54537413E+01 4 I-C4H7O4 C 4 H 7 O 4 0298.00 3000.00 1387.00 1 0.20713227E+02 0.17442830E-01-0.60676344E-05 0.95269906E-09-0.55708153E-13 2 -0.21906056E+05-0.77941275E+02 0.11027426E+01 0.73189602E-01-0.69531758E-04 3 0.34329926E-07-0.67253680E-11-0.15915934E+05 0.24147427E+02 4 I-C4H7OH C 4 H 8 O 1 0298.00 3000.00 1384.00 1 1.35043420E+01 1.78646970E-02-5.99304370E-06 9.18717640E-10-5.28435300E-14 2 -2.58255690E+04-4.44645710E+01 1.69099900E+00 4.27168890E-02-2.49281690E-05 3 7.00961520E-09-7.23262830E-13-2.14512330E+04 1.99500830E+01 4 I-C4H8 C 4 H 8 200.00 3000.00 1000.00 1 !Burcat 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 I-C4H8O C 4 H 8 O 1 0298.00 3000.00 1399.00 1 1.44624830E+01 1.80562860E-02-6.18008790E-06 9.59941340E-10-5.57132300E-14 2 -2.30230620E+04-5.61190170E+01-2.97373740E+00 6.24618640E-02-5.04348210E-05 3 2.13345360E-08-3.67382820E-12-1.73274320E+04 3.62336360E+01 4 I-C4H8O2H-I C 4 H 9 O 2 0g 300.000 3000.000 1388.000 1 1.80246456E+01 1.93668264E-02-6.74676496E-06 1.06040129E-09-6.20506445E-14 2 -1.00858977E+04-6.57629693E+01 9.94784793E-01 5.89212240E-02-4.25202225E-05 3 1.61370574E-08-2.55904902E-12-4.08029057E+03 2.58950880E+01 4 I-C4H8O2H-T C 4 H 9 O 2 0g 300.000 3000.000 1397.000 1 1.52395012E+01 2.06496983E-02-6.94791927E-06 1.06651097E-09-6.13782754E-14 2 -1.02271199E+04-4.70908585E+01 3.77633001E+00 4.50889269E-02-2.62423875E-05 3 7.74736900E-09-9.11520393E-13-5.98295842E+03 1.53503399E+01 4 I-C4H8O3-T C 4 H 8 O 3 0298.00 3000.00 1387.00 1 0.19754516E+02 0.18346234E-01-0.63998370E-05 0.10067677E-08-0.58948315E-13 2 -0.53649070E+05-0.78227221E+02-0.19595849E+01 0.77260581E-01-0.69879747E-04 3 0.32691450E-07-0.61192924E-11-0.46833580E+05 0.35644337E+02 4 I-C4H8OH C 4 H 9 O 1 0g 300.000 3000.000 1376.000 1 1.25605997E+01 2.10637488E-02-7.15019648E-06 1.10439262E-09-6.38428695E-14 2 -1.86203249E+04-3.67889430E+01 3.29612707E+00 3.47649647E-02-1.02505618E-05 3 -2.04641931E-09 1.18879408E-12-1.45627247E+04 1.58606320E+01 4 I-C4H9 isobutyl rad C 4 H 9 200.000 3000.000 1000.00 1 !iso-BUTYL RADICAL CH3CH(CH3)CH2* 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 I-C4H9O C 4 H 9 O 1 0298.00 3000.00 1393.00 1 1.44410210E+01 2.00236380E-02-6.82123480E-06 1.05619660E-09-6.11656750E-14 2 -1.53881180E+04-5.12226530E+01-7.35144480E-01 5.47496860E-02-3.71858990E-05 3 1.31728310E-08-1.92762150E-12-1.00286210E+04 3.05677180E+01 4 I-C4H9O2 C 4 H 9 O 2 0298.00 3000.00 1387.00 1 1.59741220E+01 2.13534740E-02-7.39001100E-06 1.15624410E-09-6.74408050E-14 2 -1.72329300E+04-5.65302410E+01 1.21434290E+00 5.45388310E-02-3.67001590E-05 3 1.34131040E-08-2.11741790E-12-1.18482450E+04 2.34153050E+01 4 I-C4H9O2H C 4 H 10 O 2 0298.00 3000.00 1388.00 1 1.84308790E+01 2.15337610E-02-7.48623970E-06 1.17499240E-09-6.86890790E-14 2 -3.51483280E+04-7.08030850E+01 2.44181900E-01 6.34027840E-02-4.49162380E-05 3 1.67406880E-08-2.61216480E-12-2.86959810E+04 2.72156230E+01 4 I-C4H9O4-T C 4 H 9 O 4 0298.00 3000.00 1387.00 1 0.22060705E+02 0.21155892E-01-0.73895320E-05 0.11633096E-08-0.68144015E-13 2 -0.37375893E+05-0.87415031E+02-0.84846574E+00 0.84603191E-01-0.77938250E-04 3 0.37611611E-07-0.72641993E-11-0.30217325E+05 0.32428815E+02 4 I-C6H5 C 6 H 5 0298.00 3000.00 1000.00 1 2.25016630E+01-8.10099770E-03 1.59556950E-05-7.23103710E-09 1.03104240E-12 2 5.84734100E+04-9.12247770E+01-7.85854340E-01 6.02218250E-02-6.28902640E-05 3 3.63107300E-08-8.70002590E-12 6.49422700E+04 2.86589050E+01 4 I-C6H7 C 6 H 7 0298.00 3000.00 1000.00 1 2.04815060E+01 7.94396970E-04 1.14507610E-05-6.09911770E-09 9.17567240E-13 2 3.77284260E+04-8.18120730E+01-1.70990940E+00 6.24860340E-02-5.42907070E-05 3 2.69596820E-08-5.89990900E-12 4.40866210E+04 3.33447720E+01 4 IO2C4H8OH C 4 H 9 O 3 0g 300.000 3000.000 1395.000 1 1.79798208E+01 2.13452115E-02-7.29108198E-06 1.13068846E-09-6.55402236E-14 2 -3.85769917E+04-6.23553522E+01 2.88826008E+00 5.80363124E-02-4.26690874E-05 3 1.71759332E-08-2.91842186E-12-3.33881503E+04 1.83381149E+01 4 !N2 N 2 0 0 0 298.000 3000.000 1000.00 1 ! 0.29266400E+01 0.14879768E-02-0.56847600E-06 0.10097038E-09-0.67533510E-14 2 !-0.92279770E+03 0.59805280E+01 0.32986770E+01 0.14082404E-02-0.39632220E-05 3 ! 0.56415150E-08-0.24448540E-11-0.10208999E+04 0.39503720E+01 4 N-C3H7 n-propyl C 3H 7 0 0G 200.000 3000.000 1000.0 1 !Burcat 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 N-C3H7CHCO C 5H 8O 1 0g 300.000 3000.000 1410.000 1 1.66895213E+01 1.71553097E-02-5.63973470E-06 8.53281780E-10-4.86482271E-14 2 -1.12942513E+04-8.51653290E+01-3.14593335E+00 6.81692275E-02-5.57166755E-05 3 2.30473767E-08-3.78069172E-12-5.01537387E+03 1.94672015E+01 4 N-C3H7CHO C 4 H 8 O 1 0298.00 3000.00 1378.00 1 1.35988070E+01 1.81652470E-02-6.17844460E-06 9.55980210E-10-5.53442960E-14 2 -3.15845350E+04-4.51790230E+01 1.87415960E+00 4.19240320E-02-2.35148780E-05 3 6.26913670E-09-6.09443910E-13-2.71032190E+04 1.91568570E+01 4 N-C3H7CO C 4 H 7 O 1 0298.00 3000.00 1380.00 1 1.30026330E+01 1.63104880E-02-5.57642900E-06 8.65670630E-10-5.02255670E-14 2 -1.25523380E+04-4.02608520E+01 2.67256830E+00 3.71198820E-02-2.06862860E-05 3 5.48873890E-09-5.35864180E-13-8.58050890E+03 1.64848950E+01 4 N-C3H7COC2H4-1 C 6 H 11 O 1 0298.00 3000.00 1380.00 1 1.92391150E+01 2.51659150E-02-8.57508080E-06 1.32847260E-09-7.69774810E-14 2 -1.85404890E+04-7.00617030E+01 2.08958700E+00 6.24878110E-02-3.97257080E-05 3 1.33752940E-08-1.92193790E-12-1.21992560E+04 2.32035210E+01 4 N-C3H7COCH2 C 5 H 9 O 1 0298.00 3000.00 1389.00 1 1.61502420E+01 2.14093470E-02-7.36059610E-06 1.14656820E-09-6.66712720E-14 2 -1.76968560E+04-5.83864880E+01 9.58299270E-01 5.68162530E-02-3.99112780E-05 3 1.52671510E-08-2.49221050E-12-1.23062240E+04 2.34112880E+01 4 N-C3H7O C 3 H 7 O 1 0298.00 3000.00 1390.00 1 1.07032200E+01 1.60908540E-02-5.48805420E-06 8.50429830E-10-4.92755370E-14 2 -1.01405640E+04-3.13059920E+01-5.95838470E-01 4.10450830E-02-2.63340320E-05 3 8.72638290E-09-1.19115040E-12-6.04569630E+03 2.99328960E+01 4 N-C3H7O2 C 3 H 7 O 2 0298.00 3000.00 1388.00 1 1.27232780E+01 1.67336810E-02-5.75943180E-06 8.97769490E-10-5.22275060E-14 2 -1.08819070E+04-3.81978230E+01 1.56301710E+00 4.26192700E-02-2.96615080E-05 3 1.14187330E-08-1.89894470E-12-6.88086380E+03 2.19842930E+01 4 N-C3H7O2H C 3 H 8 O 2 0298.00 3000.00 1388.00 1 1.50657150E+01 1.70865600E-02-5.93183930E-06 9.30136670E-10-5.43384940E-14 2 -3.01372950E+04-5.15067440E+01 7.83525750E-01 5.04826220E-02-3.65089940E-05 3 1.40377750E-08-2.26737160E-12-2.51105570E+04 2.53041180E+01 4 N-C4H3 C 4H 3 0 0 200.000 3000.000 1000. 1 !Burcat 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 N-C4H5 C 4H 5 0 200.000 3000.000 1000. 1 !Burcat 8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2 4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4 N-C4H9CHO C 5 H 10 O 1 0298.00 3000.00 1381.00 1 1.67965160E+01 2.25684520E-02-7.67631590E-06 1.18769370E-09-6.87545550E-14 2 -3.56826080E+04-6.09063310E+01 1.59663470E+00 5.43541420E-02-3.21020650E-05 3 9.35773560E-09-1.06688930E-12-2.99841030E+04 2.21281500E+01 4 N-C4H9CO C 5 H 9 O 1 0298.00 3000.00 1382.00 1 1.61782940E+01 2.07991920E-02-7.11787890E-06 1.10559970E-09-6.41697190E-14 2 -1.66537750E+04-5.58943580E+01 2.43530240E+00 4.93682380E-02-2.89883080E-05 3 8.42863810E-09-9.68287170E-13-1.14675540E+04 1.92695880E+01 4 N-C4H9COCH2 C 6 H 11 O 1 0298.00 3000.00 1387.00 1 1.98575870E+01 2.52406370E-02-8.72522620E-06 1.36422050E-09-7.95374880E-14 2 -2.20531960E+04-7.71141000E+01 6.57240680E-01 6.91820220E-02-4.79956180E-05 3 1.78114860E-08-2.80456390E-12-1.51806660E+04 2.65180220E+01 4 N-C5H11CHO C 6 H 12 O 1 0298.00 3000.00 1384.00 1 1.98891040E+01 2.71869340E-02-9.27391510E-06 1.43744160E-09-8.33090760E-14 2 -3.97523440E+04-7.60741670E+01 1.37517190E+00 6.65669690E-02-4.04423050E-05 3 1.23836270E-08-1.52905860E-12-3.28740990E+04 2.48343930E+01 4 N-C5H11CO C 6 H 11 O 1 0298.00 3000.00 1383.00 1 1.94783810E+01 2.50466030E-02-8.54861350E-06 1.32557940E-09-7.68503300E-14 2 -2.07923940E+04-7.21995580E+01 2.14479070E+00 6.17863560E-02-3.74134690E-05 3 1.13283800E-08-1.36917700E-12-1.43451170E+04 2.23128040E+01 4 N-C5H12 n-pentane T 4 C 5.H 12. 0. 0.G 200.000 3000.000 1000. 1 !Burcat 8.65672621E+00 3.35941679E-02-1.19261233E-05 1.90508655E-09-1.13196179E-13 2 -2.35068212E+04-1.69334289E+01 1.00497596E+01-1.93518827E-02 1.47547505E-04 3 -1.69025747E-07 6.28970260E-11-2.14540416E+04-1.21225373E+01-1.83185963E+04 4 N-C6H5 C 6 H 5 0298.00 3000.00 1000.00 1 1.60700680E+01 8.18995390E-03 1.73251650E-06-2.06241850E-09 3.62923450E-13 2 6.46168670E+04-5.61637420E+01-6.11357690E-01 6.50826100E-02-7.82623970E-05 3 5.30308280E-08-1.49466830E-11 6.88053750E+04 2.76354680E+01 4 N-C6H7 C 6 H 7 0298.00 3000.00 1000.00 1 2.25774690E+01-3.07375170E-03 1.42252340E-05-6.98808480E-09 1.02328740E-12 2 4.12289800E+04-9.15686190E+01 1.32480320E-01 5.71033660E-02-4.37126440E-05 3 1.55386030E-08-1.29763560E-12 4.77305120E+04 2.53390810E+01 4 N-C7H16 C 7 H 16 0298.00 3000.00 1391.00 1 2.22148970E+01 3.47675750E-02-1.18407130E-05 1.83298480E-09-1.06130270E-13 2 -3.42760080E+04-9.23040200E+01-1.26836190E+00 8.54355820E-02-5.25346790E-05 3 1.62945720E-08-2.02394930E-12-2.56586570E+04 3.53732910E+01 4 O O 1 0 0 0 298.000 3000.000 1000.00 1 0.25420590E+01-0.27550610E-04-0.31028030E-08 0.45510670E-11-0.43680510E-15 2 0.29230800E+05 0.49203080E+01 0.29464280E+01-0.16381665E-02 0.24210310E-05 3 -0.16028431E-08 0.38906960E-12 0.29147640E+05 0.29639950E+01 4 O2 O 2 0 0 0 298.000 3000.000 1000.00 1 0.36975780E+01 0.61351970E-03-0.12588420E-06 0.17752810E-10-0.11364354E-14 2 -0.12339301E+04 0.31891650E+01 0.32129360E+01 0.11274864E-02-0.57561500E-06 3 0.13138773E-08-0.87685540E-12-0.10052490E+04 0.60347370E+01 4 !O2 H 0 C 0 O 2 G 298.0 3000.0 1000.0 1 ! Goldsmith ! 2.95870332E+00 2.12372581E-03-1.23235198E-06 3.34113450E-10-3.46898036E-14 2 !-9.77078078E+02 7.18948256E+00 3.73919094E+00-2.57259356E-03 8.31553249E-06 3 !-7.79499779E-09 2.46236871E-12-1.05916806E+03 3.80588137E+00 4 OA1 C 6H 5O 1 0 298.000 3000.000 1000.00 1 0.13833984E+02 0.17618403E-01-0.60696257E-05 0.91988173E-09-0.50449181E-13 2 -0.69212549E+03-0.50392990E+02-0.18219433E+01 0.48122510E-01-0.46792302E-05 3 -0.34018594E-07 0.18649637E-10 0.42429180E+04 0.33526199E+02 4 OA1CH3-M C 7H 7O 1 0 298.000 3000.000 1000.00 1 0.10917032E+02 0.36539082E-01-0.18510803E-04 0.43533521E-08-0.36014575E-12 2 -0.42022636E+04-0.35912075E+02-0.11590799E+02 0.13111545E+00-0.19069955E-03 3 0.15503305E-06-0.50919638E-10 0.85560379E+03 0.73497819E+02 4 OCYC5H4 C 5 H 4 O 1 0298.00 3000.00 1000.00 1 4.79272420E+00 2.92216800E-02-1.59974860E-05 4.20690490E-09-4.28151790E-13 2 2.28492860E+03-3.01318930E+00-2.39153550E+00 4.73636800E-02-3.07281710E-05 3 7.80315520E-09-2.51457290E-13 4.37401520E+03 3.45943370E+01 4 OCYC5H5 C 5 H 5 O 1 0298.00 3000.00 1000.00 1 1.26064220E+01 1.67472600E-02-6.10985740E-06 9.96765570E-10-6.01132010E-14 2 3.93134550E+03-4.26042770E+01 2.30428350E-01 3.23226910E-02 2.89004430E-05 3 -7.06799770E-08 3.34068910E-11 8.07530820E+03 2.53309740E+01 4 OH H 1O 1 0 0 298.000 3000.000 1000.00 1 0.28827300E+01 0.10139743E-02-0.22768770E-06 0.21746830E-10-0.51263050E-15 2 0.38868880E+04 0.55957120E+01 0.36372660E+01 0.18509100E-03-0.16761646E-05 3 0.23872020E-08-0.84314420E-12 0.36067810E+04 0.13588605E+01 4 OHA1 C 6H 6O 1 0 298.000 3000.000 1000.00 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 4 OHA1CH3-M C 7H 8O 1 0 298.000 3000.000 1000.00 1 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02 4 OHCYC5H4- C 5 H 5 O 1 0298.00 3000.00 1000.00 1 1.33679120E+01 1.52057850E-02-5.45922580E-06 8.81348660E-10-5.27744540E-14 2 3.84115060E+03-4.59208390E+01-1.28222360E+00 4.90411600E-02-1.36889970E-05 3 -2.91338580E-08 1.90069640E-11 8.00870980E+03 3.07983580E+01 4 P2 C 12 H 10 0298.00 3000.00 1000.00 1 !from blanquart_Pitsch_2009 5.73686527E+00 7.54659445E-02-4.38684869E-05 1.21616109E-08-1.30012291E-12 2 1.66022411E+04-7.75535705E+00-1.19438051E+01 1.42163159E-01-1.33497449E-04 3 6.20505718E-08-1.05766664E-11 2.01936932E+04 7.81851355E+01 4 T-C3H6OH C 3 H 7 O 1 0g 300.000 3000.000 1389.00 1 1.01256920E+01 1.61868427E-02-5.52405957E-06 8.56051932E-10-4.95935542E-14 2 -1.70083112E+04-2.59254163E+01 2.31803956E+00 3.17304980E-02-1.69638706E-05 3 4.59998773E-09-5.18285520E-13-1.39382712E+04 1.71105868E+01 4 T-C4H8O2H-I C 4 H 9 O 2 0g 300.000 3000.000 1405.000 1 1.78060253E+01 1.84952716E-02-6.21268423E-06 9.52753962E-10-5.48010330E-14 2 -1.17555816E+04-6.40180236E+01 1.57469723E+00 6.04648659E-02-4.84991814E-05 3 2.05236181E-08-3.52974722E-12-6.54190901E+03 2.16852700E+01 4 T-C4H9 t-butyl C 4 H 9 200.000 3000.000 1000.00 1 !T-C4H9 (CH3)3C* 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 T-C4H9O C 4 H 9 O 1 0298.00 3000.00 1394.00 1 1.50398980E+01 1.96255850E-02-6.70664280E-06 1.04053820E-09-6.03398340E-14 2 -1.90243900E+04-5.66523940E+01-7.70464070E-01 5.81926660E-02-4.36197920E-05 3 1.74942220E-08-2.91836040E-12-1.36502810E+04 2.77576510E+01 4 T-C4H9O2 C 4 H 9 O 2 0298.00 3000.00 1388.00 1 1.67061560E+01 2.07327780E-02-7.17596170E-06 1.12282470E-09-6.54941390E-14 2 -2.04046920E+04-6.35558610E+01 1.08742580E+00 5.82780710E-02-4.33292700E-05 3 1.76892540E-08-3.06769610E-12-1.49456640E+04 2.01871960E+01 4 T-C4H9O2H C 4 H 10 O 2 0298.00 3000.00 1390.00 1 1.91617040E+01 2.09157250E-02-7.27346820E-06 1.14180990E-09-6.67577130E-14 2 -3.83201690E+04-7.78230870E+01 1.14505930E-01 6.71507850E-02-5.15578410E-05 3 2.10256370E-08-3.56467020E-12-3.17928730E+04 2.40011030E+01 4 TOLA2 C 14H 14 0 0 298.000 3000.000 1000.00 1 0.72920350E+01 0.92502000E-01-0.51686410E-04 0.13627090E-07-0.13811480E-11 2 0.10316730E+05-0.11327380E+02-0.13889580E+02 0.17209840E+00-0.17006600E-03 3 0.96018880E-07-0.23732530E-10 0.15032340E+05 0.92707360E+02 4 HE HE 1 0 0 0 200.000 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 AR AR1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 HE HE1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 N2 N 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 OH* H 1 O 1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 4 C2 C 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 4 CH3OCH2 C 2 H 5 O 1 0300.00 5000.00 1376.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 -3.41941605E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 2.07478525E-09-1.71343362E-13-1.18844240E+03 1.16066817E+01 4 CH3OCH2O2 C 2 H 5 O 3 0300.00 5000.00 1389.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.24249729E+01 1.18705986E-02-4.07906532E-06 6.35310809E-10-3.69427867E-14 2 -2.29679238E+04-3.53740145E+01 2.21029612E+00 3.68877454E-02-2.82561555E-05 3 1.15730533E-08-1.97130470E-12-1.94940940E+04 1.91463601E+01 4 CH3OCH2O2H C 2 H 6 O 3 0300.00 5000.00 1392.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.49370964E+01 1.19465829E-02-4.12746359E-06 6.45422590E-10-3.76427939E-14 2 -4.11001068E+04-4.99552737E+01 1.19855761E+00 4.59060764E-02-3.66252420E-05 3 1.49318970E-08-2.46057445E-12-3.65363161E+04 2.31339904E+01 4 CH3OCH2O C 2 H 5 O 2 0300.00 5000.00 2012.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 -2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 -2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 CH3OCHO C 2 H 4 O 2 0300.00 5000.00 1686.00 1 ! Zhao 2008;; Int J Chem Kinet 40: 1–18, 2008 8.69123518E+00 1.15503122E-02-4.27782486E-06 7.02533059E-10-4.24333552E-14 2 -4.64364769E+04-1.89301478E+01 3.08839783E+00 2.03760048E-02-6.84777040E-06 3 -7.28186203E-10 5.62130216E-13-4.41855167E+04 1.25364719E+01 4 !---------------NOx Thermo data starts here------------------------------------ !Thermodata for NOx Chemistry from Lamoureux 2016 taken from this very work !for the species that are in their mechanism; additional species included in this !mechanism are adopted from Burcat thermochemistry data base and for other sources !see the comment HCN ATcT/AH 1.C 1.N 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 3.80231648E+00 3.14630087E-03-1.06315727E-06 1.66185438E-10-9.79891962E-15 2 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02-1.33514567E-05 3 1.00920479E-08-3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 4 HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2 1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3 3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 4 HNC ATcT/AH 1.N 1.C 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 4.22248262E+00 2.59458082E-03-8.58480324E-07 1.30744940E-10-7.50339813E-15 2 2.17156730E+04-7.79706410E-02 2.30186822E+00 1.54157449E-02-3.13261898E-05 3 3.08816218E-08-1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 4 HNCN Cyanamide T03/10C 1.H 1.N 2. 0.G 200.000 6000.000 1000. 1 ! Lamoureux et al. 2016 5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2 3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3 2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 3.79863165E+04 4 HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2 -1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3 8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01-1.42642740E+04 4 HNO 121286H 1N 1O 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.03615144E+02 0.03212486E-01-0.01260337E-04 0.02267298E-08-0.01536236E-12 2 0.01066191E+06 0.04810264E+02 0.02784403E+02 0.06609646E-01-0.09300223E-04 3 0.09437980E-07-0.03753146E-10 0.01091878E+06 0.09035629E+02 4 !HNO H 1N 1O 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 2.58819802E+00 4.87708822E-03-2.29243315E-06 5.82214028E-10-5.94811743E-14 2 ! 1.20213574E+04 1.04315796E+01 4.51988078E+00-5.42507623E-03 1.70239636E-05 3 !-1.48708172E-08 4.44763498E-12 1.17637925E+04 1.75618526E+00 4 HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.0 1 ! Lamoureux et al. 2016 5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2 -3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3 5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00-1.85890558E+03 4 HONO 31787H 1N 1O 2 G 0300.00 5000.00 1000.00 1 ! Nitrous acid ! Lamoureux et al. 2016 0.05486893E+02 0.04218065E-01-0.01649143E-04 0.02971877E-08-0.02021148E-12 2 ! Also used by Dayma 2007; PROCI 31 (2007) 411–418 -0.01126865E+06-0.02997002E+02 0.02290413E+02 0.01409922E+00-0.01367872E-03 3 0.07498780E-07-0.01876905E-10-0.01043195E+06 0.01328077E+03 4 !HONO H 1N 1O 2 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 4.19966671E+00 5.94217338E-03-2.95404834E-06 7.19846187E-10-6.74909061E-14 2 ! it is HONOtrans !-1.08122769E+04 5.08809833E+00 3.49106617E+00 6.81116875E-03-1.30943120E-06 3 !-2.34197204E-09 1.18931535E-12-1.05722865E+04 8.99803804E+00 4 !HONO trans Nitrous acid SIGMA=1 STATWT=1 IA=0.9077 IB=6.681 IC=7.5887 !Nu=3703,1795,1324,864,630.5,596 REF=Burcat G3B3 HF298=-79.190+/-0.077 kJ !REF=Ruscic ATcT D 2013 {HF298=-79.617+/-8. kJ REF=Burcat G3B3} Max Lst Sq !Error Cp @ 6000 K 0.31%. !HONO trans T 2/14H 1.N 1.O 2. 0.G 200.000 6000.000 1000.00 1 ! Burcat 2017 ! 5.59069580E+00 3.76633148E-03-1.32079549E-06 2.10072062E-10-1.24546207E-14 2 ! !-1.16009741E+04-3.66793086E+00 2.55834541E+00 1.11295585E-02-5.09304078E-06 3 ! !-2.76314117E-09 2.40212731E-12-1.07324351E+04 1.21891248E+01-9.52431352E+03 4 ! N 120186N 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.02450268E+02 0.01066146E-02-0.07465337E-06 0.01879652E-09-0.01025984E-13 2 0.05611604E+06 0.04448758E+02 0.02503071E+02-0.02180018E-03 0.05420529E-06 3 -0.05647560E-09 0.02099904E-12 0.05609890E+06 0.04167566E+02 4 H2NO 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 ! Lamoureux et al. 2016 0.05673346E+02 0.02298837E-01-0.01774446E-05-0.01103482E-08 0.01859762E-12 2 0.05569325E+05-0.06153540E+02 0.02530590E+02 0.08596035E-01-0.05471030E-04 3 0.02276249E-07-0.04648073E-11 0.06868030E+05 0.01126651E+03 4 H2CN 41687H 2C 1N 1 G 0300.00 4000.00 1000.00 1 ! Lamoureux et al. 2016 0.05209703E+02 0.02969291E-01-0.02855589E-05-0.01635550E-08 0.03043259E-12 2 0.02767711E+06-0.04444478E+02 0.02851661E+02 0.05695233E-01 0.01071140E-04 3 -0.01622612E-07-0.02351108E-11 0.02863782E+06 0.08992751E+02 4 N2H2 121286N 2H 2 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 N2O 121286N 2O 1 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.04718977E+02 0.02873714E-01-0.01197496E-04 0.02250552E-08-0.01575337E-12 2 0.08165811E+05-0.01657250E+02 0.02543058E+02 0.09492193E-01-0.09792775E-04 3 0.06263845E-07-0.01901826E-10 0.08765100E+05 0.09511222E+02 4 !NCN GOOS+Friedric T 1/12N 2C 1 0 0G 200.000 6000.000 1000.00 1 ! Lamoureux 2016 : adjusted a6 term which is mentioned in there paper ! 5.68743460E+00 1.82663439E-03-7.07551130E-07 1.19517763E-10-7.31862017E-15 2 ! 5.14021222E+04-6.31950475E+00 2.79807986E+00 1.00008861E-02-9.59242059E-06 3 ! 4.75565678E-09-1.04348512E-12 5.22141728E+04 8.62129570E+00 5.50603704E+04 4 NCN N 2C 1. 0. 0G 200.000 6000.000 1000.00 1 ! Goos et.al. 2013; PROCI 34 (2013) 657–666 5.68743460E+00 1.82663439E-03-7.07551130E-07 1.19517763E-10-7.31862017E-15 2 ! 5.30454071E+04-6.31950475E+00 2.79807986E+00 1.00008861E-02-9.59242059E-06 3 ! 4.75565678E-09-1.04348512E-12 5.38574577E+04 8.62129570E+00 5.50603704E+04 4 ! !NCN MethaneTetr N 2C 1. 0. 0G 200.000 6000.000 1000.00 1 ! Burcat 2017 : REF=JACOX JPCRD (1998) & GURVICH 91 ! 5.68744173E+00 1.82662756E-03-7.07546249E-07 1.19515592E-10-7.31827071E-15 2 ! HF298=445.73+/-1.7 kJ REF=ATcT C ! 5.15901177E+04-6.31954433E+00 2.79807977E+00 1.00008683E-02-9.59229469E-06 3 ! E.Goos et al Proc Comb Symp 2012; ! 4.75546842E-09-1.04340146E-12 5.24021705E+04 8.62129767E+00 5.36050832E+04 4 ! Max Lst Sq Error Cp @ 1300 K 0.36%. !NCN C 1N 2 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 4.47903710E+00 4.18411508E-03-2.63288979E-06 7.49201653E-10-8.04623880E-14 2 ! HF298=454.57+/-1.8 kJ ! 5.30622825E+04 1.83947963E-01 3.15727170E+00 7.25557223E-03-3.91666888E-06 3 ! !-6.10550047E-10 8.13376644E-13 5.34374158E+04 7.11460304E+00 4 ! NCO (CNO) A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2 1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3 6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 4 NH 31387H 1N 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.02760249E+02 0.01375346E-01-0.04451914E-05 0.07692792E-09-0.05017592E-13 2 0.04207828E+06 0.05857199E+02 0.03339758E+02 0.01253009E-01-0.03491646E-04 3 0.04218812E-07-0.01557618E-10 0.04185047E+06 0.02507181E+02 4 !NH H 1N 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 2.95100955E+00 9.09994439E-04-8.35582439E-08-5.17312027E-11 1.13981436E-14 2 ! 4.19707045E+04 4.83056694E+00 3.44697209E+00 5.57847818E-04-2.00289360E-06 3 ! 2.85952922E-09-1.12434284E-12 4.17899268E+04 2.02990852E+00 4 NH2 121686N 1H 2 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 !NH2 H 2N 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 2.62839610E+00 3.44379888E-03-1.08606365E-06 1.50714038E-10-4.59423280E-15 2 ! 2.15909586E+04 7.65372613E+00 3.97883538E+00-5.13888088E-04 2.68436156E-06 3 !-9.18832600E-10-9.82251152E-14 2.12486673E+04 7.77619668E-01 4 !NH2 RAD IU3/03N 1H 2 G 0300.00 5000.00 1000.00 1 ! Burcat 2017 ! 2.59263049E+00 3.47683597E-03-1.08271624E-06 1.49342558E-10-5.75241187E-15 2 ! 2.18865421E+04 7.90565351E+00 4.19198016E+00-2.04602827E-03 6.67756134E-06 3 !-5.24907235E-09 1.55589948E-12 2.14991387E+04-9.04785244E-02 2.27072912E+04 4 NH3 121386N 1H 3 G 0300.00 5000.00 1000.00 1 ! Lamoureux 2016 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 -0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 !NH3 H 3N 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 1.07096958E+00 8.75466951E-03-3.33525419E-06 4.72015791E-10-1.13562571E-14 2 !-5.77168689E+03 1.49517392E+01 3.26650510E+00 3.05892867E-03 5.78755223E-07 3 ! 9.49077412E-10-9.02221969E-13-6.36511405E+03 3.58794921E+00 4 NNH T 8/11N 2.H 1. 0. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 3.42744423E+00 3.23295234E-03-1.17296299E-06 1.90508356E-10-1.14491506E-14 2 2.87676026E+04 6.39209233E+00 4.25474632E+00-3.45098298E-03 1.37788699E-05 3 -1.33263744E-08 4.41023397E-12 2.87932080E+04 3.28551762E+00 3.00058572E+04 4 NO 121286N 1O 1 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.03245435E+02 0.01269138E-01-0.05015890E-05 0.09169283E-09-0.06275419E-13 2 0.09800840E+05 0.06417294E+02 0.03376542E+02 0.01253063E-01-0.03302751E-04 3 0.05217810E-07-0.02446263E-10 0.09817961E+05 0.05829590E+02 4 NO2 121286N 1O 2 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.04682859E+02 0.02462429E-01-0.01042259E-04 0.01976902E-08-0.01391717E-12 2 0.02261292E+05 0.09885985E+01 0.02670600E+02 0.07838501E-01-0.08063865E-04 3 0.06161715E-07-0.02320150E-10 0.02896291E+05 0.01161207E+03 4 !NO N 1O 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016 ! 2.79462839E+00 2.12260586E-03-1.11936971E-06 2.79521018E-10-2.68625363E-14 2 ! 1.00019069E+04 8.88322674E+00 4.15036687E+00-4.08890008E-03 9.38071726E-06 3 !-7.50908901E-09 2.11742798E-12 9.77018679E+03 2.53971032E+00 4 !NO2 N 1O 2 G 298.150 3000.000 1000.00 1 ! Bugler 2016 ! 3.65239279E+00 4.71632310E-03-2.74591748E-06 7.45382834E-10-7.63891108E-14 2 ! 2.57216137E+03 6.52683440E+00 3.39100918E+00 2.62448348E-03 5.09790306E-06 3 !-7.62120493E-09 2.79960135E-12 2.78130679E+03 8.57220275E+00 4 C2N2 C 2N 20 00 0G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.65480000E+01 0.39847100E-02-0.16342200E-05 0.30386000E-09-0.21110000E-13 2 0.34907200E+05-0.97360000E+01 0.42654600E+01 0.11922570E-01-0.13420140E-04 3 0.91923000E-08-0.27789400E-11 0.35478900E+05 0.17130000E+01 4 HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1 ! Lamoureux et al. 2016 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 !CN Canneaux 060110C 1N 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 ! 3.07579471E+00 1.39061179E-03-5.54920326E-07 1.00883206E-10-6.88175427E-15 2 ! 5.24171303E+04 6.38512235E+00 3.52489264E+00-2.57015392E-04 2.11721936E-07 3 ! 1.77403167E-09-1.26029239E-12 5.23686935E+04 4.30280631E+00 4 CN IU8/03C 1N 1 0G 200.00 6000.00 1000.0 1 ! E. Goos, A. Burcat, and B. Ruscic 3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15 2 ! Accessed 2018 5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06 3 -3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 4 N2H3 Hydrazine A05/05H 3.N 2. 0. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 4.04483566E+00 7.31130186E-03-2.47625799E-06 3.83733021E-10-2.23107573E-14 2 2.48098603E+04 2.88423392E+00 3.42125505E+00 1.34901590E-03 2.23459071E-05 3 -2.99727732E-08 1.20978970E-11 2.53056139E+04 7.83176309E+00 2.65295249E+04 4 N2H4 HYDRAZINE L 5/90N 2H 4 0 0G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 4.93957357E+00 8.75017187E-03-2.99399058E-06 4.67278418E-10-2.73068599E-14 2 9.28265548E+03-2.69439772E+00 3.83472149E+00-6.49129555E-04 3.76848463E-05 3 -5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 1.14474575E+04 4 H2NN Isodiazene T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 3.05903670E+00 6.18382347E-03-2.22171165E-06 3.58539206E-10-2.14532905E-14 2 3.48530149E+04 6.69893515E+00 4.53204001E+00-7.32418578E-03 3.00803713E-05 3 -3.04000551E-08 1.04700639E-11 3.49580003E+04 1.51074195E+00 3.61943157E+04 4 HNOH trans & Equ T11/11H 2.N 1.O 1. 0.G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 3.98321933E+00 4.88846374E-03-1.65086637E-06 2.55371446E-10-1.48308561E-14 2 1.05780106E+04 3.62582838E+00 3.95608248E+00-3.02611020E-03 2.56874396E-05 3 -3.15645120E-08 1.24084574E-11 1.09199790E+04 5.55950983E+00 1.21354115E+04 4 NH2OH ATcT/AN 1.H 3.O 1. 0.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 3.88112502E+00 8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14 2 -6.86018419E+03 3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05 3 -1.96668262E-08 8.82516590E-12-6.58148481E+03 7.93293571E+00-5.28593988E+03 4 HNO2 H 1N 1O 2 G 0300.00 4000.00 1500.00 1 ! RASMUSSEN 2008; Int J Chem Kinet 40: 454–480, 2008(ab initio CBS-QB3); 6.47963000E+00 1.99527400E-03-1.74038700E-07-9.69587200E-11 1.70148000E-14 2 ! H298=-9.80 kcal/mol -7.80950291E+03-1.06771518E+01 1.93483800E+00 1.01003600E-02-4.96461600E-06 3 ! S298=56.73 cal/mol/K [Sandia] 8.70112000E-10-2.32413500E-15-5.91571591E+03 1.47282082E+01 4 ! HONO2 T 8/03H 1N 1O 3 0G 200.00 6000.00 1000. 1 ! RASMUSSEN 2008; Int J Chem Kinet 40: 454–480, 2008 8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2 ! H298 = -134.112+/-0.18 kJ/mol -1.92821685E+04-1.62616720E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3 ! S298 = 63.76 cal/mol/K -6.06113827E-09 4.65236978E-12-1.73882411E+04 1.71839655E+01 4 NO3 ATcT/AN 1O 3 0 0G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 7.48347702E+00 2.57772064E-03-1.00945831E-06 1.72314063E-10-1.07154008E-14 2 6.12990474E+03-1.41618136E+01 2.17359330E+00 1.04902685E-02 1.10472669E-05 3 -2.81561867E-08 1.36583960E-11 7.81290905E+03 1.46022090E+01 8.97563416E+03 4 N2O3 L 4/90N 2O 3 0 0G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14 2 7.27160146E+03-1.55361904E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05 3 1.73060735E-08-6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04 4 N2O4 ATcT AN 2.O 4. 0. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 1.15752932E+01 4.01615532E-03-1.57178022E-06 2.68273657E-10-1.66921538E-14 2 -2.96111235E+03-3.19488625E+01 3.02002271E+00 2.95904359E-02-3.01342572E-05 3 1.42360526E-08-2.44100411E-12-6.79238803E+02 1.18059620E+01 1.29712996E+03 4 HNO3 T 8/03H 1.N 1.O 3. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2 -1.93138183E+04-1.62616537E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3 -6.06113827E-09 4.65236978E-12-1.74198909E+04 1.71839838E+01-1.61524852E+04 4 CH3ONO A 5/05C 1H 3O 2N 1G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 ! Methyl-Nitrite 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4 CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 ! NITROSOMETHYL or METHYL-NITROSYL 5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2 6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3 -5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03 4 CH3ONO2 T05/98C 1H 3N 1O 3G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 ! Methyl-Nitrate 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4 CH3NO2 T01/00C 1H 3N 1O 2G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 ! Nitro-Methane 6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2 -1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3 -5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03 4 CH2NO2 RADICAL T08/07 C 1.H 2.N 1.O 2.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 4 CH2CN BUR0302 T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 ! METHYLENECYANIDE RADICAL 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4 CH3CN BUR0302 T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 ! METHYLCYANIDE 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 ! -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4 !CH2NO H2C=N-O* T06/08C 1.H 2.N 1.O 1.G 200.000 6000.000 1000. 1 ! Burcat 2017 ! 5.41478025E+00 6.68230119E-03-2.38625695E-06 3.83764001E-10-2.29149657E-14 2 ! 1.63459530E+04-3.03719498E+00 3.00389272E+00 6.88209471E-03 1.26563213E-05 3 !-2.17579528E-08 9.28731765E-12 1.73161337E+04 1.09485576E+01 1.85908365E+04 4 !CH2NO H2C*N=O RADICAL The G3B3 calculations show that this conformation is in ! !resonance with the former conformation H2C*N=O <=> H2C=M-O* therefore the former! !polynomial should be used here. The present polynomial comes from the data of ! !C. Melius BAC/MP4 calculations of 1987. STATWT=2 SIGMA=2 IA=2.596 IB=3.041 ! !IC=5.0754 NU=3040,2952,1505,1304,1188,1111,983,897,846 HF298=53.52+/-2 kcal ! !REF=C. MELIUS DATABASE BAC/MP4 D93X Max Lst Sq Error Cp @ 200 K 0.82%. CH2NO H2C*N=O T 9/96C 1H 2N 1O 1G 200.00 6000.00 1000.00 1 ! E. Goos, A. Burcat, and B. Ruscic 0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 2 ! Ideal gas thermochemical database with updates from active thermochemical 0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 4 ! Accessed 2018 !CH2NO MELIUS 88 H 2N 1C 1O 1G 300.000 5000.000 1394.000 1 ! He 2016 ! 6.93551152E+00 5.19106959E-03-1.80090529E-06 2.82284906E-10-1.64876420E-14 2 ! 1.78889823E+04-1.16990566E+01 1.35048335E+00 1.95270193E-02-1.62924222E-05 3 ! 7.08039958E-09-1.24896699E-12 1.97105070E+04 1.78571822E+01 4 HON HF MELIUS93H 1N 1O 1 0G 300.000 5000.000 1671.000 1 ! Mathieu et al 2016; Fuel 182 (2016) 597–612 3.78577430E+00 2.86062728E-03-1.02423922E-06 1.64463139E-10-9.77943616E-15 2 2.93319701E+04 3.12193293E+00 3.33656431E+00 2.67682939E-03 5.61801303E-07 3 -1.11362279E-09 2.84076438E-13 2.95979751E+04 5.96343188E+00 4 !HON H 1N 1O 1 G 298.150 3000.000 1000.00 1 ! Bugler 2016; J. Phys. Chem. A 2016, 120, 7192−7197 ! 3.71174626E+00 3.16088951E-03-1.33270405E-06 2.82287945E-10-2.37381901E-14 2 ! 2.44108221E+04 5.58114551E+00 3.05581786E+00 4.43591111E-03-1.22219840E-06 3 !-1.14007451E-09 6.69025432E-13 2.46094424E+04 9.08279393E+00 4 !CH3NH2 SWS H 5C 1N 1 0G 300.000 5000.000 1387.000 1 ! DB00 ! 5.23365618E+00 1.08525479E-02-3.65205276E-06 5.60552543E-10-3.22553444E-14 2 ! Mathieu et al. 2016; Fuel 182 (2016) 597–612 !-5.52829576E+03-5.21507359E+00 1.69170293E+00 1.60389160E-02-4.99028441E-06 3 !-3.83481304E-10 3.57345746E-13-3.94057426E+03 1.49835076E+01 4 CH3NH2 T09/09C 1.H 5.N 1. 0.G 200.000 6000.000 1000. 1 ! METHYLAMINE ! E. Goos, A. Burcat, and B. Ruscic 3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical -4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00-2.33089960E+03 4 ! Accessed 2018 !CH3NH THERM92 H 4C 1N 1 0G 300.000 5000.000 1404.000 1 ! DB00 ! 4.90528413E+00 8.50385569E-03-2.82356461E-06 4.29267836E-10-2.45297886E-14 2 ! Mathieu et al. 2016; Fuel 182 (2016) 597–612 ! 1.94541503E+04-1.35290137E+00 1.53882571E+00 1.62436539E-02-9.89573425E-06 3 ! 3.49954504E-09-5.53823621E-13 2.06715086E+04 1.68295527E+01 4 CH3NH radical T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 1000. 1 ! METHYL AMINO RADICAL ! E. Goos, A. Burcat, and B. Ruscic 4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04 4 ! Accessed 2018 !CH2NH2 THERM92 H 4C 1N 1 0G 300.000 5000.000 1397.000 1 ! DB00 ! 6.11432288E+00 7.69126269E-03-2.59025729E-06 3.97713575E-10-2.28883272E-14 2 ! Mathieu et al. 2016; Fuel 182 (2016) 597–612 ! 1.55835138E+04-8.93053780E+00 2.56157769E+00 1.60730713E-02-1.05960335E-05 3 ! He et al. 2016; Energy Fuels 2016, 30, 6799−6807 ! 4.07638829E-09-6.95570548E-13 1.68563722E+04 1.01987687E+01 4 CH2NH2 radical T03/10C 1H 4N 1 0G 200.00 6000.00 1000.0 1 ! MethenyAmine AminoMethyl Radical; E. Goos, A. Burcat, and B. Ruscic 4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04 4 ! Accessed 2018 !CH2NH MELIUS 88 H 3C 1N 1 0G 300.000 5000.000 1577.000 1 ! DB00 ! 4.54737795E+00 7.17720948E-03-2.47935299E-06 3.87692351E-10-2.26113075E-14 2 ! Mathieu et al. 2016; Fuel 182 (2016) 597–612 ! 8.64056516E+03-1.16687427E+00 2.81849510E+00 5.11983235E-03 6.38887146E-06 3 !-6.61374671E-09 1.65531940E-12 9.88442597E+03 1.03390629E+01 4 CH2NH (H2C=NH) A12/04H 3C 1N 1 0G 200.000 6000.000 1000. 1 ! METHANIMINE ! E. Goos, A. Burcat, and B. Ruscic 3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 8.40771949E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -6.34985251E-08 2.37023330E-11 8.85023146E+03 1.10277996E+00 1.01045906E+04 4 ! Accessed 2018 !HCNH 41687C 1H 2N 1 G 0300.00 4000.00 1000.00 1 ! Mathieu et al. 2016; Fuel 182 (2016) 597–612 ! 0.04923293E+02 0.03332897E-01-0.03370897E-05-0.01901619E-08 0.03531825E-12 2 ! 0.03132669E+06-0.01632509E+02 0.02759456E+02 0.06103387E-01 0.07713149E-05 3 !-0.02063094E-07 0.01931920E-11 0.03217247E+06 0.01057489E+03 4 HCNH H*C=NH Tra T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! (H*C=NH) RADICAL trans; ! E. Goos, A. Burcat, and B. Ruscic 4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 3.42988367E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -3.57482411E-08 1.40303911E-11 3.47237453E+04 5.06388721E+00 3.59296699E+04 4 ! Accessed 2018 ! It is strictly forbidden to include this database as it is or parts of it ! ! in any commercial database, software, firmware or hardware and any other type! ! of commercial use without written permission from the authors. For commercial! ! use and non combustion relevant substances please contact info@thermodata.de ! !HCNH H*C=NH cis T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! (H*C=NH) RADICAL cis; ! E. Goos, A. Burcat, and B. Ruscic ! 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical ! 3.67706425E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html !-3.11573911E-08 1.25791822E-11 3.72527355E+04 6.21247271E+00 3.84457533E+04 4 ! Accessed 2018 END