Accuracy

isonaphthoic acid   1186 Isonaphthoic acid

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

    

    #  Species Formula
  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 octanoateC10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acid C11H8O2
  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
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1195 Pentamethylbenzoic acidC12H16O2
  1196 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2


ΔHf: -55.6 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
Isonaphthoic acid
 H=-55.56 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37053207 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41835062 +1  120.2529276 +1    0.0000000 +0     2     1     0
  C     1.37086550 +1  120.4676049 +1   -0.0134157 +1     3     2     1
  C     1.42253393 +1  120.3701576 +1    0.0160083 +1     4     3     2
  C     1.41278818 +1  119.1447543 +1    0.0112124 +1     5     4     3
  C     1.42090508 +1  119.3766581 +1  179.9665742 +1     6     5     4
  C     1.37413997 +1  119.9165378 +1    0.0088109 +1     7     6     5
  C     1.42044885 +1  120.8823265 +1   -0.0006370 +1     8     7     6
  C     1.36928073 +1  119.9416866 +1   -0.0043458 +1     9     8     7
  C     1.46956673 +1  121.8875072 +1 -179.9927337 +1     8     7     9
  O     1.20476271 +1  128.2830623 +1  179.9980159 +1    11     8     7
  O     1.36216955 +1  111.6861834 +1 -179.9901106 +1    11     8    12
  H     1.08957153 +1  120.8946773 +1 -179.9877000 +1     1     2     3
  H     1.08868028 +1  120.9207570 +1  179.9921116 +1     2     1     3
  H     1.08951109 +1  118.7478465 +1 -179.9919384 +1     3     2     4
  H     1.08867443 +1  120.8850712 +1 -179.9985478 +1     4     3     5
  H     1.09382428 +1  119.0769305 +1  179.9968464 +1     7     6     8
  H     1.09377924 +1  118.6741810 +1 -179.9985306 +1     9     8    10
  H     1.08903790 +1  120.8396088 +1 -179.9976810 +1    10     9     8
  H     0.98903486 +1  113.0477356 +1  179.9961040 +1    13    11     8