journal6 ›› 2006, Vol. 27 ›› Issue (4): 84-89.

• Chemistry and chemical engineering • Previous Articles     Next Articles

The Quantitative Structure-Property Relationships Research of  pKa Values of Substituted Carboxylic Acids


  1. (Department of Chemistry,Xuzhou Normal University,Xuzhou 221116,Jiangsu China)
  • Online:2006-07-25 Published:2012-08-22

Abstract: In this paper,Hall’s electrotopological state indices(En) and Kier’s molecular connectivity indices(mxv) are calculated for 38 monocarboxylic acids.A satisfactory relationship between pKa and En,mxv is expressed as:     pKa=6.271+2.391E8-0.470E39-0.171E38+10.082E6-0.730E40-0.192E17+1.867 4xvwhere R and s are 0.967 and 0.299 7,respectively.The model is examined to validate overall robustness with Jackknife tests.The regression results show that the electrotopological state indices can characterize molecular structure and explain influential factors of pKa.

Key words: carboxylic acid, pKa, electropological state indices, molecular connectivity indices, QSPR

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