Accuracy

ethyl octanoate   1183 Ethyl octanoate

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

    

    #  Species Formula
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoate C10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2


ΔHf: -136.2 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
Ethyl octanoate
 H=-136.2 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52026521 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.43618157 +1  104.0790768 +1    0.0000000 +0     2     1     0
  C     1.35619690 +1  116.2902734 +1  179.9374966 +1     3     2     1
  C     1.49866310 +1  109.4465340 +1  179.9528891 +1     4     3     2
  C     1.53066609 +1  110.0730212 +1  179.9467432 +1     5     4     3
  C     1.53241469 +1  110.6679382 +1 -179.9714808 +1     6     5     4
  C     1.53418934 +1  110.3831529 +1  179.9840199 +1     7     6     5
  C     1.53358402 +1  110.7083488 +1  179.9994983 +1     8     7     6
  C     1.53466992 +1  110.7373429 +1  179.9465983 +1     9     8     7
  C     1.52859186 +1  110.8870546 +1  179.9783280 +1    10     9     8
  H     1.09790010 +1  111.2810195 +1  -59.6341567 +1     1     2     3
  H     1.09789575 +1  111.2668741 +1  119.1024544 +1     1     2    12
  O     1.20382948 +1  122.2218786 +1  179.9955613 +1     4     3     5
  H     1.09559607 +1  111.1449914 +1  120.4379575 +1     1     2    13
  H     1.10436117 +1  112.9928402 +1  117.4823172 +1     2     1     3
  H     1.10402899 +1  113.0612883 +1  125.0500135 +1     2     1    16
  H     1.11094353 +1  109.8368305 +1 -122.5100750 +1     5     4     6
  H     1.11115460 +1  109.7806733 +1 -115.0999397 +1     5     4    18
  H     1.10862311 +1  110.0719665 +1  122.4041447 +1     6     5     7
  H     1.10863435 +1  110.0564542 +1  115.2528472 +1     6     5    20
  H     1.10602041 +1  110.2510376 +1 -121.7134902 +1     7     6     8
  H     1.10611923 +1  110.2264305 +1 -116.6452973 +1     7     6    22
  H     1.10625741 +1  110.0746948 +1  121.8989548 +1     8     7     9
  H     1.10632907 +1  110.0521504 +1  116.2704167 +1     8     7    24
  H     1.10564944 +1  110.1508377 +1 -121.8616680 +1     9     8    10
  H     1.10572794 +1  110.1293004 +1 -116.3434359 +1     9     8    26
  H     1.10637119 +1  109.9961310 +1  121.9217923 +1    10     9    11
  H     1.10644405 +1  109.9804367 +1  116.2101796 +1    10     9    28
  H     1.09560289 +1  111.4466439 +1  -60.1953238 +1    11    10     9
  H     1.09562775 +1  111.4545060 +1  120.1401855 +1    11    10    30
  H     1.09568886 +1  111.2321050 +1  119.9227621 +1    11    10    31