利用量子化学和分子力学等方法计算了 48个烷基苯类化合物的部分电荷、偶极矩、分子表面积、分子体积等反映分子微观特征的结构参数 ,采用遗传函数算法 (GFA)进行回归 ,建立了拟合度高、物理意义明确、预测能力强的保留时间 -结构参数定量关系方程 ,找出了影响烷基苯类化合物色谱保留时间的主要结构因素。 Quantitative chemical and molecular mechanics methods were used to calculate the structure parameters of 48 alkylbenzenes such as partial charge, dipole moment, molecular surface area and molecular volume. The genetic algorithms (GFA) The retention time - the quantitative relationship equation of structural parameters with high fitting degree, physical meaning and predictive ability, and the main structural factors influencing the chromatographic retention time of alkylbenzenes were found out.