Accuracy

cyclohexyl butanoate   1182 Cyclohexyl butanoate

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    #  Species Formula
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoate C10H18O2
  1183 Ethyl octanoateC10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2


ΔHf: -130.4 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
Cyclohexyl butanoate
 H=-130.4 HR=NIST
  C    -0.02785414 +1  -0.02949862 +1  -0.11786350 +1
  C     1.48533747 +1  -0.14810860 +1   0.09274516 +1
  C     2.09116611 +1   1.24869714 +1   0.25749474 +1
  C     1.79113510 +1   2.15794999 +1  -0.94072387 +1
  C     0.27484106 +1   2.25801313 +1  -1.13604504 +1
  C    -0.33587458 +1   0.86303565 +1  -1.32794989 +1
  O     3.52357413 +1   1.12912701 +1   0.22592103 +1
  C     4.16043798 +1   0.77009077 +1   1.36600556 +1
  O     3.57704228 +1   0.53824757 +1   2.39288263 +1
  C     5.63635891 +1   0.73218230 +1   1.10459245 +1
  C     6.39502853 +1   0.30694530 +1   2.36489187 +1
  C     7.89828075 +1   0.26916621 +1   2.10109753 +1
  H    -0.46859181 +1  -1.03291448 +1  -0.26223006 +1
  H    -0.50595707 +1   0.38410306 +1   0.79051506 +1
  H     1.70853213 +1  -0.76183433 +1   0.98671560 +1
  H     1.95682234 +1  -0.66824909 +1  -0.76134618 +1
  H     1.79135882 +1   1.71463950 +1   1.22074384 +1
  H     2.23689123 +1   3.15653048 +1  -0.78278900 +1
  H     2.27691210 +1   1.75348036 +1  -1.84951400 +1
  H     0.04837274 +1   2.89724804 +1  -2.00902984 +1
  H    -0.18892477 +1   2.75789281 +1  -0.26464710 +1
  H    -1.42800434 +1   0.94107209 +1  -1.47651759 +1
  H     0.06691395 +1   0.39992100 +1  -2.24842763 +1
  H     5.97777289 +1   1.73041657 +1   0.75556430 +1
  H     5.85167257 +1   0.04208897 +1   0.26124886 +1
  H     6.16655252 +1   1.00092986 +1   3.19905405 +1
  H     6.03815427 +1  -0.68504405 +1   2.70783598 +1
  H     8.28151399 +1   1.25219692 +1   1.80435284 +1
  H     8.15116102 +1  -0.43948111 +1   1.30437851 +1
  H     8.44980284 +1  -0.03817617 +1   2.99776496 +1