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根据线性溶解能理论，导出一种理论线性溶解能相关模型。应用该模型及量子化学AMI算法计算的分子结构参数，得出苯砜基环烷酸酯类化合物的分子结构与色谱保留定量关系方程，这个方程可以应用于同类化合物在同样色谱条件下保留行为的预测。研究表明，该类化合物的容量因子随着分子平均极化率的增大而增大，随着偶极矩和分子中与硫原子相键合的氧原子的净电荷的增大而减小。
According to the theory of linear solution energy, a theoretical model of linear solution energy is derived. Using this model and the molecular structure parameters calculated by quantum chemical AMI algorithm, the molecular structure and the chromatographic retention quantitative equation of Phenylsulfanyl naphthenate compounds were obtained. This equation can be applied to the retention behavior of similar compounds under the same chromatographic conditions prediction. The results show that the capacity factors of these compounds increase with the increase of the average molecular polarizability and decrease with the increase of the dipole moment and the net charge of oxygen atoms bonded to sulfur atoms in the molecule.