The DFT-B3LYP method

with the basis set 6-311G**

was employed to calculate the molecular geometries and electronic structures of 28 substituted benzaldehydes.Here the quantitative structure-property relationship（QSPR） model was built by multiple linear stepwise regressions（LSR）.The estimation stability and the generalization ability of the model was strictly analyzed by both internal and external validation and the best one was selected.The correlation coefficient（R2）

leave-one-out（LOO） cross validation（R2cv）

and predicted values versus experimental ones of external samples（R2ext） of established LSR model are 0.935

0.933 and 0.842

respectively.These show that the QSPR model has both favorable estimation stability and good prediction capability.The results indicate that there is a good multivariate linear relationship between the aqueous solubility（lgSW） of substituted benzaldehydes and the total energy of the molecular

molecular volume

energy of the lowest unoccupied molecular orbital

and the lowest negative charge.