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

ethyl decanoate   1199 Ethyl decanoate

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1189 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1190 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1191 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1192 p-tert-Butyl benzoic acidC11H14O2
  1193 Oxacyclododecan-2-oneC11H20O2
  1194 Ethyl nonanoateC11H22O2
  1195 1,1-DibutoxypropaneC11H24O2
  1196 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1197 Pentamethylbenzoic acidC12H16O2
  1198 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1199 Ethyl decanoate C12H24O2
  1200 XanthoneC13H8O2
  1201 Phenyl benzoateC13H10O2
  1202 9,10-AnthroquinoneC14H8O2
  1203 9,10-PhenanthroquinoneC14H8O2
  1204 Nitrogen dioxide, cationNO2
  1205 Nitrogen dioxideNO2
  1206 Nitrogen dioxide (Geo)NO2
  1207 Nitrous acid (cis) (Geo)HNO2
  1208 Nitrous acid (trans) (Geo)HNO2
  1209 Nitrous acid, cisHNO2


ΔHf: -146.3 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
Ethyl decanoate
 H=-146.3 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51994258 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.43586487 +1  104.1630231 +1    0.0000000 +0     2     1     0
  C     1.35646477 +1  116.3006243 +1  179.9942309 +1     3     2     1
  C     1.49857579 +1  109.4053809 +1  179.9805781 +1     4     3     2
  C     1.53084740 +1  110.0899734 +1  179.8323298 +1     5     4     3
  C     1.53231679 +1  110.6748964 +1 -179.9957131 +1     6     5     4
  C     1.53426891 +1  110.3950484 +1  179.9627008 +1     7     6     5
  C     1.53378318 +1  110.6988511 +1  179.9741208 +1     8     7     6
  C     1.53404949 +1  110.6567026 +1  179.9423574 +1     9     8     7
  C     1.53382538 +1  110.7107897 +1  179.9615737 +1    10     9     8
  C     1.53473452 +1  110.7622969 +1  179.9314518 +1    11    10     9
  O     1.20382835 +1  122.1938623 +1   -0.0485522 +1     4     3     2
  C     1.52872350 +1  110.8853355 +1  179.9670636 +1    12    11    10
  H     1.09565506 +1  111.1425505 +1 -179.9369122 +1     1     2     3
  H     1.09793394 +1  111.2817471 +1   59.6034009 +1     1     2     3
  H     1.09795238 +1  111.2876153 +1  -59.4715775 +1     1     2     3
  H     1.10434799 +1  113.0193579 +1   62.5450717 +1     2     1    15
  H     1.10436378 +1  113.0266464 +1  -62.4050368 +1     2     1    15
  H     1.11099682 +1  109.8126170 +1   57.3848882 +1     5     4     3
  H     1.11101213 +1  109.7852791 +1  -57.8184976 +1     5     4     3
  H     1.10865465 +1  110.0332825 +1   57.6209805 +1     6     5     4
  H     1.10863337 +1  110.0445037 +1  -57.6719493 +1     6     5     4
  H     1.10606197 +1  110.2357807 +1   58.2688149 +1     7     6     5
  H     1.10606255 +1  110.2247552 +1  -58.4313064 +1     7     6     5
  H     1.10631774 +1  110.0574826 +1   58.1231390 +1     8     7     6
  H     1.10632785 +1  110.0646555 +1  -58.2176241 +1     8     7     6
  H     1.10579679 +1  110.0990149 +1   58.1225694 +1     9     8     7
  H     1.10579377 +1  110.0901135 +1  -58.3065852 +1     9     8     7
  H     1.10600530 +1  110.0117408 +1   58.1307999 +1    10     9     8
  H     1.10601227 +1  110.0188688 +1  -58.2250594 +1    10     9     8
  H     1.10571359 +1  110.0926581 +1   58.0966567 +1    11    10     9
  H     1.10570592 +1  110.0841522 +1  -58.2739307 +1    11    10     9
  H     1.10632974 +1  109.9669531 +1   58.1056281 +1    12    11    10
  H     1.10633363 +1  109.9746021 +1  -58.1672157 +1    12    11    10
  H     1.09559384 +1  111.2347163 +1  179.9105458 +1    14    12    11
  H     1.09564503 +1  111.4461995 +1   59.9636027 +1    14    12    11
  H     1.09563192 +1  111.4391472 +1  -60.1500259 +1    14    12    11