Structural parameters of 36 fluorobenzene, chlorobenzene and bromobenzene compounds were computed at the B3LYP/6-31G* level with DFT method. Based on the expe- rimental data of aqueous solubility (-lgSw) and n-octanol/water partition coefficient (lgKow), using the modified theoretical linear solvation energy relation (MTLSER) model, correlation equations that can predict -lgSw and lgKow were developed using structural parameters as theoretical descriptors. The correlation coefficients (r) of these equations are 0.9728 and 0.9967, respectively. These equations were further validated by variance inflation factors (VIF) and t-test methods and then used to predict -lgSw and lgKow values. By comparison, the correlation and predictive ability of our work are more advantageous than those calculated from valence molecular connectivity indices method and molecular topology index method.