Determination of lgK_(ow) and QSPR Study on Some Fluorobenzene Derivatives

In this paper,n-octanol/water partition coefficients (lgK_(ow)) of 15 fluorobenzene derivatives at 25℃ were determined with shake-flask method. Molecular structures of 19 fluorobenzene derivatives were fully optimized with B3LYP method of density functional theory (DFT) on the 6-311G** basis set. The obtained structural parameters and thermodynamic parameters were taken as theoretical descriptors with SPSS 12.0 for windows program so as to obtain the predicted correlation model of lgK_(ow).Its correlation coefficient R~2 is 0.966,and the model was verified with variance inflation factor (VIF) and t value so that the cross-validation coefficient (q~2) was obtained as 0.931. In addition,the four homogeneous compounds were predicted.