PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

di-n-propyl sulfone   2149 Di-n-propyl sulfone

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2139 S(OH)2H2O2S
  2140 Dimethyl sulfoneC2H6O2S
  2141 Dimethyl sulfone (Geo)C2H6O2S
  2142 Methylethyl sulfoneC3H8O2S
  2143 2,5-Dihydrothiophene sulfoneC4H6O2S
  2144 Divinyl sulfoneC4H6O2S
  2145 Diethyl sulfoneC4H10O2S
  2146 Methyl-i-propyl sulfoneC4H10O2S
  2147 Methyl n-butyl sulfoneC5H12O2S
  2148 Methyl-t-butyl sulfoneC5H12O2S
  2149 Di-n-propyl sulfone C6H14O2S
  2150 Ethyl-t-butyl sulfoneC6H14O2S
  2151 Diethoxy ethylthiomethaneC7H16O2S
  2152 Benzyl methyl sulfoneC8H10O2S
  2153 p-Tolyl methyl sulfoneC8H10O2S
  2154 Di-i-butyl sulfoneC8H18O2S
  2155 Di-n-butyl sulfoneC8H18O2S
  2156 Di-tert-butyl sulfoneC8H18O2S
  2157 Diisobutyl sulfoneC8H18O2S
  2158 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2159 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S


ΔHf: -111.9 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
Di-n-propyl sulfone
 H=-111.92 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53021789 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53117952 +1  110.5711161 +1    0.0000000 +0     2     1     0
  S     1.79978247 +1  111.4173825 +1 -179.9052210 +1     3     2     1
  C     1.79970688 +1  103.7541445 +1 -179.6203983 +1     4     3     2
  C     1.53217557 +1  111.0956621 +1  179.7953805 +1     5     4     3
  C     1.52984546 +1  110.5626727 +1 -179.9719877 +1     6     5     4
  O     1.44813431 +1  107.8243591 +1  114.1943363 +1     4     3     5
  O     1.44807519 +1  107.8338341 +1  131.6128937 +1     4     3     8
  H     1.09520045 +1  111.6959559 +1  -60.0904701 +1     1     2     3
  H     1.09522248 +1  111.6746966 +1  120.7297286 +1     1     2    10
  H     1.09642878 +1  110.9936545 +1  119.6158604 +1     1     2    11
  H     1.11124009 +1  109.4715911 +1  122.2512867 +1     2     1     3
  H     1.11129016 +1  109.4394662 +1  115.5134790 +1     2     1    13
  H     1.10552652 +1  109.4202673 +1  121.9880941 +1     3     2     4
  H     1.10574234 +1  109.3372702 +1  115.9949878 +1     3     2    15
  H     1.10527166 +1  110.1933353 +1  121.3552932 +1     5     4     6
  H     1.10503157 +1  110.2590640 +1  117.1647104 +1     5     4    17
  H     1.11122848 +1  110.7193799 +1  121.5446221 +1     6     5     7
  H     1.11132607 +1  110.6795949 +1  116.9856254 +1     6     5    19
  H     1.09529751 +1  111.6926959 +1  -60.4046448 +1     7     6     5
  H     1.09533220 +1  111.6994754 +1  120.7161750 +1     7     6    21
  H     1.09655047 +1  111.0183630 +1  119.6320249 +1     7     6    22