Accuracy

methyl hexanoate   1148 Methyl hexanoate

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    #  Species Formula
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoateC7H12O2
  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 hexanoate C7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  1158 2,5-Dimethylbenzoic acidC9H10O2


ΔHf: -118.0 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
Methyl hexanoate
 H=-118.0 HR=NIST
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.09531961 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.42369374 +1  109.9284531 +1    0.0000000 +0     2     1     0
  C     1.36107688 +1  116.1323915 +1  -62.0248380 +1     3     2     1
  C     1.49824196 +1  109.1428828 +1 -179.9186377 +1     4     3     2
  C     1.53076981 +1  110.0927730 +1  179.7741972 +1     5     4     3
  C     1.53234644 +1  110.6695835 +1 -179.7650644 +1     6     5     4
  C     1.53486466 +1  110.4871732 +1 -179.9275464 +1     7     6     5
  O     1.20244313 +1  122.2671007 +1  179.9767606 +1     4     3     5
  H     2.18322627 +1   95.6329089 +1  156.1810383 +1     8     7     6
  H     1.76677783 +1   66.1000543 +1   92.4339146 +1    10     8     7
  H     1.76564276 +1   59.9971077 +1   75.0941123 +1    11    10     8
  H     1.09522858 +1  110.3957909 +1 -121.8086113 +1     2     1     3
  H     1.09575990 +1  111.5961330 +1 -124.5097551 +1     2     1    13
  H     1.11116890 +1  109.8824805 +1  122.4539129 +1     5     4     6
  H     1.11135312 +1  109.8414556 +1  115.1677319 +1     5     4    15
  H     1.10856266 +1  110.0745168 +1 -122.3746763 +1     6     5     7
  H     1.10860725 +1  110.0752756 +1 -115.2887857 +1     6     5    17
  H     1.10598182 +1  110.2925285 +1  121.6931016 +1     7     6     8
  H     1.10606042 +1  110.2687549 +1  116.6425363 +1     7     6    19
  H     1.10669501 +1  110.0517002 +1  145.9076794 +1     8     7    10
  H     1.10671741 +1  110.0400996 +1  116.2419140 +1     8     7    21
  C     1.09545451 +1   36.2716070 +1  -38.1501475 +1    11    10    12