Accuracy

propyl (e)-2-butenoate   1140 Propyl (E)-2-butenoate

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    #  Species Formula
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoateC7H12O2
  1134 Ethyl (Z)-2-pentenoateC7H12O2
  1135 Ethyl (Z)-3-pentenoateC7H12O2
  1136 Ethyl 4-pentenoateC7H12O2
  1137 Ethyl trans-2-pentenoateC7H12O2
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoate C7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2
  1143 1,1-Dimethylpropyl acetateC7H14O2
  1144 Ethyl 2-methylbutanoateC7H14O2
  1145 Ethyl 3-methylbutanoateC7H14O2
  1146 Ethyl pentanoateC7H14O2
  1147 Methyl 3,3-dimethylbutanoateC7H14O2
  1148 Methyl hexanoateC7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2


ΔHf: -94.4 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Propyl (E)-2-butenoate
 H=-94.4 HR=NIST
  C     0.00074742 +1  -0.02939411 +1  -0.00844819 +1
  C     1.48280015 +1   0.03496603 +1  -0.05363172 +1
  C     2.16617767 +1   1.18568794 +1  -0.00757238 +1
  C     3.63107363 +1   1.17520779 +1  -0.05700305 +1
  O     4.36500282 +1   0.21919842 +1  -0.13673382 +1
  O     4.10654935 +1   2.44553638 +1  -0.00068504 +1
  C     5.53332630 +1   2.58728389 +1  -0.04134491 +1
  C     5.75565079 +1   4.09781170 +1   0.03699771 +1
  C     7.24991683 +1   4.40403227 +1   0.00824912 +1
  H    -0.40260630 +1  -0.50726128 +1  -0.91548828 +1
  H    -0.47817402 +1   0.95675031 +1   0.07422920 +1
  H    -0.34526220 +1  -0.62710174 +1   0.85020359 +1
  H     1.99688535 +1  -0.93113963 +1  -0.12861545 +1
  H     1.69946260 +1   2.16622987 +1   0.06671347 +1
  H     5.96597329 +1   2.04351122 +1   0.81592773 +1
  H     5.90434298 +1   2.14559199 +1  -0.98206598 +1
  H     5.28817605 +1   4.50077621 +1   0.95672612 +1
  H     5.23406516 +1   4.60015283 +1  -0.80094769 +1
  H     7.77511141 +1   3.93844733 +1   0.85114065 +1
  H     7.71950838 +1   4.04262316 +1  -0.91473555 +1
  H     7.43449179 +1   5.48325971 +1   0.06618824 +1