Accuracy

di-sec-butyl ether    845 Di-sec-butyl ether

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    #  Species Formula
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl ether C8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O


ΔHf: -86.3 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-sec-butyl ether
 H=-86.3 HR=NIST
  C     0.00668914 +1   0.01571781 +1  -0.01945554 +1
  C     1.42674888 +1   0.56354582 +1   0.09390754 +1
  C     2.45676892 +1  -0.45283954 +1  -0.42915630 +1
  C     2.49588228 +1  -0.51979907 +1  -1.95604854 +1
  O     3.73331672 +1  -0.19971720 +1   0.11452369 +1
  C     4.36897281 +1   1.03039876 +1  -0.21423878 +1
  C     4.67128192 +1   1.70176834 +1   1.12817869 +1
  C     5.65008873 +1   0.64692103 +1  -0.97863426 +1
  C     6.23968642 +1   1.84791333 +1  -1.71140007 +1
  H    -0.26993526 +1  -0.17160695 +1  -1.06296077 +1
  H    -0.10636370 +1  -0.92640673 +1   0.52931381 +1
  H    -0.72438324 +1   0.72214183 +1   0.39101020 +1
  H     1.51341671 +1   1.52001782 +1  -0.45036196 +1
  H     1.66324488 +1   0.79446733 +1   1.15191222 +1
  H     2.26521519 +1  -1.46559469 +1   0.00617262 +1
  H     2.70047896 +1   0.45669350 +1  -2.40560767 +1
  H     3.28271578 +1  -1.20634386 +1  -2.29070846 +1
  H     1.54360930 +1  -0.87821824 +1  -2.35966645 +1
  H     3.71317870 +1   1.67139875 +1  -0.83890498 +1
  H     5.19313499 +1   1.00736009 +1   1.79914366 +1
  H     5.29876607 +1   2.58785156 +1   0.99905527 +1
  H     3.74775421 +1   2.00077776 +1   1.63456514 +1
  H     6.38780587 +1   0.21102301 +1  -0.28019101 +1
  H     5.41504541 +1  -0.16569543 +1  -1.69317100 +1
  H     5.53954881 +1   2.25510287 +1  -2.44951839 +1
  H     6.49925573 +1   2.65581796 +1  -1.01791173 +1
  H     7.15550642 +1   1.57246298 +1  -2.24743920 +1