Accuracy

3-isopropyl-2-methylphenol    875 3-Isopropyl-2-methylphenol

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    #  Species Formula
   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-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenol C10H14O
   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
   885 p-tert-Butyl phenolC10H14O


ΔHf: -43.6 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
3-Isopropyl-2-methylphenol
 H=-43.64 HR=NIST
  C    -0.01272081 +1  -0.01105557 +1   0.00091452 +1
  C     1.33754835 +1   0.01653799 +1  -0.36299998 +1
  C     1.98477149 +1   1.26280384 +1  -0.37662785 +1
  C     1.34207506 +1   2.45815889 +1  -0.05170150 +1
  C    -0.00120827 +1   2.40360322 +1   0.30099941 +1
  C    -0.66849490 +1   1.18273907 +1   0.32688864 +1
  C    -1.29991406 +1  -1.55018238 +1   1.48216787 +1
  C    -1.95802546 +1  -1.25273137 +1  -0.94444681 +1
  C     2.12162324 +1  -1.19523042 +1  -0.73678007 +1
  O     3.29575599 +1   1.41055892 +1  -0.70879692 +1
  H    -0.46936680 +1  -1.54910445 +1   2.19807387 +1
  H    -1.71970079 +1   1.15635910 +1   0.60549602 +1
  H     1.89119271 +1   3.39498360 +1  -0.07952508 +1
  C    -0.79522796 +1  -1.30028458 +1   0.05510453 +1
  H    -2.00925656 +1  -0.77995908 +1   1.80391787 +1
  H    -1.80678871 +1  -2.51795513 +1   1.55817283 +1
  H    -1.59633745 +1  -1.02248494 +1  -1.95377187 +1
  H    -2.69463800 +1  -0.48640480 +1  -0.67879328 +1
  H    -2.48241979 +1  -2.21283446 +1  -0.98609835 +1
  H     1.52327489 +1  -2.11908419 +1  -0.70567735 +1
  H     2.51111349 +1  -1.12168445 +1  -1.76368247 +1
  H     2.96620543 +1  -1.35677531 +1  -0.04972249 +1
  H    -0.13769149 +1  -2.16379928 +1  -0.22877410 +1
  H     3.73219677 +1   0.55532847 +1  -0.93325724 +1
  H    -0.53142244 +1   3.31943237 +1   0.55822072 +1