Accuracy

p-sec-butylphenol    884 p-sec-Butylphenol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
   874 2-Methyl-5-isopropylphenolC10H14O
   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-Butylphenol C10H14O
   885 p-tert-Butyl phenolC10H14O
   886 1-AdamantolC10H16O
   887 2-AdamantolC10H16O
   888 CamphorC10H16O
   889 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 CyclodecanoneC10H18O
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   894 DecanolC10H22O


ΔHf: -45.6 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
p-sec-Butylphenol
 H=-45.58 HR=NIST
  C     0.02579605 +1  -0.04724939 +1   0.03692711 +1
  C     1.41023567 +1  -0.03604178 +1   0.19028237 +1
  C     1.99788921 +1   1.06867441 +1   0.80648273 +1
  C     1.24661478 +1   2.15333245 +1   1.26998987 +1
  C    -0.13186359 +1   2.11526091 +1   1.10612952 +1
  C    -0.75055185 +1   1.01938246 +1   0.49267067 +1
  C    -2.85777895 +1  -0.26562131 +1   0.92519887 +1
  C    -4.34957171 +1  -0.09681586 +1   1.21020936 +1
  C    -2.24737117 +1   1.01881217 +1   0.32653885 +1
  H    -0.45267206 +1  -0.89906360 +1  -0.44528037 +1
  O     3.34086433 +1   1.16926034 +1   0.99960191 +1
  C    -2.59992129 +1   1.16500781 +1  -1.15984196 +1
  H     2.01182917 +1  -0.86608766 +1  -0.16232230 +1
  H     1.74356748 +1   2.99601544 +1   1.74241203 +1
  H    -0.73668014 +1   2.95023622 +1   1.45980099 +1
  H    -2.32657081 +1  -0.52605427 +1   1.86145425 +1
  H    -2.69735598 +1  -1.11859582 +1   0.24128295 +1
  H    -4.53301189 +1   0.71048973 +1   1.92804276 +1
  H    -4.90934989 +1   0.13836144 +1   0.29829775 +1
  H    -4.77699443 +1  -1.01369022 +1   1.63094411 +1
  H    -2.67842577 +1   1.89484778 +1   0.87556873 +1
  H    -2.14379743 +1   2.06686573 +1  -1.58496972 +1
  H    -2.24421656 +1   0.31146064 +1  -1.74599557 +1
  H    -3.68293756 +1   1.23851723 +1  -1.30449986 +1
  H     3.82604782 +1   0.38246454 +1   0.65594896 +1