Accuracy

2-methyl-5-isopropylphenol    874 2-Methyl-5-isopropylphenol

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    #  Species Formula
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenol C10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenolC10H14O
   878 4-Isopropyl-2-methylphenolC10H14O
   879 4-Isopropyl-3-methylphenolC10H14O
   880 4-Methyl-3-isopropylphenolC10H14O
   881 m-tert-ButylphenolC10H14O
   882 o-sec-ButylphenolC10H14O
   883 o-tert-ButylphenolC10H14O
   884 p-sec-ButylphenolC10H14O


ΔHf: -46.4 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
2-Methyl-5-isopropylphenol
 H=-46.42 HR=NIST
  C    -0.01627679 +1  -0.00030563 +1  -0.00946643 +1
  C     1.31085422 +1  -0.07971230 +1   0.40996208 +1
  C     1.89084218 +1   1.07870924 +1   0.94476583 +1
  C     1.19176695 +1   2.28060900 +1   1.06710474 +1
  C    -0.13371262 +1   2.33248760 +1   0.64134135 +1
  C    -0.73231083 +1   1.18882485 +1   0.10360208 +1
  C    -1.04691266 +1   4.03017785 +1   2.22163511 +1
  C    -0.27403169 +1   4.70947037 +1  -0.08922460 +1
  H    -1.76578844 +1   1.22451002 +1  -0.23068009 +1
  H    -0.50196227 +1  -0.87938231 +1  -0.43139497 +1
  O     3.17656868 +1   1.12750107 +1   1.38630996 +1
  H    -1.48825448 +1   3.23031842 +1   2.82766894 +1
  C     2.08492381 +1  -1.34613568 +1   0.29464613 +1
  H     1.68971558 +1   3.14994326 +1   1.48924794 +1
  C    -0.93045223 +1   3.60727103 +1   0.75182707 +1
  H    -0.06790615 +1   4.26516696 +1   2.65446731 +1
  H    -1.67845200 +1   4.91805083 +1   2.32878202 +1
  H     0.72483157 +1   4.96284411 +1   0.28343386 +1
  H    -0.16245595 +1   4.39255032 +1  -1.13287989 +1
  H    -0.87319403 +1   5.62523523 +1  -0.07901614 +1
  H     1.48360099 +1  -2.16203897 +1  -0.13359356 +1
  H     2.43300043 +1  -1.70249518 +1   1.27565248 +1
  H     2.95951201 +1  -1.23002930 +1  -0.36273248 +1
  H    -1.96481989 +1   3.43717161 +1   0.35621260 +1
  H     3.63893898 +1   0.26169632 +1   1.29043980 +1