Abstract: Geometrical optimization and electrostatic potential calculations have been performed at HF/6-31G level for 92 disubstituted benzene molecules. Linear correlation between the n-octanol /water partition coefficient and the theoretical descriptors of molecular structure has been established by multiple regression method. It appears that Σ,Vmin,Vs,max,V,APS and μ/V could be well used to express the quantitative structure － hydrophilic relationships of the 92 molecules. A test set containing 111 molecules was used to investigate the predictive ability of the QSPR. The result is satisfing.

Key words: Partition coefficient, QSPR(quantitative structure-property relationship), Molecular electrostatic potential, Ab initio