Accuracy

di-n-butyl ether    844 Di-n-butyl ether

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    #  Species Formula
   834 CyclooctanoneC8H14O
   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 ether C8H18O
   845 Di-sec-butyl etherC8H18O
   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


ΔHf: -79.8 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-butyl ether
 H=-79.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52899317 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53150881 +1  110.6332413 +1    0.0000000 +0     2     1     0
  C     1.53196103 +1  110.4444712 +1 -179.8244785 +1     3     2     1
  O     1.42177507 +1  103.9043500 +1 -178.9934554 +1     4     3     2
  C     1.42112617 +1  113.0564536 +1 -174.9088015 +1     5     4     3
  C     1.53194861 +1  103.8609876 +1  174.8438289 +1     6     5     4
  C     1.53148680 +1  110.4088464 +1  178.9204917 +1     7     6     5
  C     1.52896991 +1  110.6403713 +1  179.8965287 +1     8     7     6
  H     1.09599101 +1  111.4021737 +1  -59.8914295 +1     1     2     3
  H     1.09594160 +1  111.3997963 +1  120.0113772 +1     1     2    10
  H     1.09534241 +1  111.2702145 +1  119.9895397 +1     1     2    11
  H     1.10654646 +1  109.9170710 +1  121.8879184 +1     2     1     3
  H     1.10661567 +1  109.8845511 +1  116.2717468 +1     2     1    13
  H     1.10664885 +1  110.8751241 +1  121.7271563 +1     3     2     4
  H     1.10705880 +1  110.8186253 +1  116.5915121 +1     3     2    15
  H     1.10322321 +1  112.0408785 +1  117.8599040 +1     4     3     5
  H     1.10312866 +1  111.8035628 +1  123.5247270 +1     4     3    17
  H     1.10364370 +1  109.2420813 +1  119.7472002 +1     6     5     7
  H     1.10332003 +1  110.1648025 +1  120.3211229 +1     6     5    19
  H     1.10660904 +1  109.6893166 +1  122.4428207 +1     7     6     8
  H     1.10698130 +1  109.6368264 +1  115.1847564 +1     7     6    21
  H     1.10661521 +1  110.1902675 +1  121.7248095 +1     8     7     9
  H     1.10669961 +1  110.1750302 +1  116.5855549 +1     8     7    23
  H     1.09597376 +1  111.3981303 +1  -60.1282108 +1     9     8     7
  H     1.09603558 +1  111.4057104 +1  120.0039952 +1     9     8    25
  H     1.09539333 +1  111.2882689 +1  119.9919720 +1     9     8    26