Accuracy

2,3,4-trimethylbenzoic acid   1171 2,3,4-Trimethylbenzoic acid

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

    

    #  Species Formula
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acid C10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  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


ΔHf: -90.2 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
2,3,4-Trimethylbenzoic acid
 H=-90.18 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40358793 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40554028 +1  119.0792596 +1    0.0000000 +0     2     1     0
  C     1.40259731 +1  119.9741636 +1   -0.0010040 +1     3     2     1
  C     1.39791655 +1  120.3314569 +1   -0.1114356 +1     4     3     2
  C     1.40144336 +1  120.4356805 +1    0.1171100 +1     1     2     3
  C     1.46788765 +1  125.2749962 +1 -179.6366365 +1     1     2     3
  O     1.36167956 +1  114.8140887 +1    0.7723189 +1     7     1     2
  O     1.20869978 +1  126.6456481 +1 -179.4557356 +1     7     1     2
  C     1.48844520 +1  119.6271111 +1 -179.8322434 +1     2     1     6
  C     1.49174062 +1  120.9093789 +1  179.8385299 +1     4     3     2
  C     1.49343002 +1  122.0656354 +1  179.5825150 +1     3     2     1
  H     1.08787893 +1  120.1400976 +1 -179.9508950 +1     5     4     3
  H     1.09555752 +1  119.5660831 +1  179.9286383 +1     6     1     2
  H     0.99092216 +1  112.3432787 +1  179.4316112 +1     8     7     1
  H     1.10425932 +1  111.2134897 +1   57.7423204 +1    10     2     1
  H     1.10421256 +1  111.1236094 +1  -60.5319077 +1    10     2     1
  H     1.09707149 +1  114.3437146 +1  178.5770124 +1    10     2     1
  H     1.10083588 +1  111.2490981 +1  -62.2381696 +1    11     4     3
  H     1.09861784 +1  112.8204060 +1  177.5982420 +1    11     4     3
  H     1.10053922 +1  111.5440503 +1   57.3830544 +1    11     4     3
  H     1.10025293 +1  111.3912758 +1  124.1264299 +1    12     3     2
  H     1.09876662 +1  113.6975984 +1    4.1017678 +1    12     3     2
  H     1.10046703 +1  111.0558594 +1 -116.0811165 +1    12     3     2