In the reversed-phase chromatography, the retention time of sample was investigated based on the molecular structure of compound. Several descriptors that were related to retention factors were selected, and then the values of descriptors were calculated with several softwares. The effect of retention factor was measured with calculated values, and the results were obtained that each descriptors of molecular structure of compound have different effect on the retention factor. Therefore, the empirical equation for seven types of descriptors considered was obtained, and it has high values of correlation coefficient. Furthermore, the experimental data and calculated values have good agreement.