取代苯化合物分配系数和溶解度的估算

Estimation of Partition Coefficient and Solubility for Substituting Benzene Compounds

提出了一个新的拓扑指数 Yz,用它研究了取代苯化合物的正辛醇 /水分配系数 Kow、醚 /水分配系数Kbw、环己烷 /水分配系数 Khw、四氯化碳 /水分配系数 Ktw、氯仿 /水分配系数 Kcw和溶解度 Sw 与其结构之间的定量关系 ,给出了相关方程。结果表明 ,新的拓扑指数易于计算 ,使用方便 ,物理意义明确 ,具有良好的结构选择性和性质相关性 ,计算值与实验值相符合。

A novel topological index Y z  is suggested, which is used to study the substitution of benzene compounds with normal octanol/water partition coefficient K ow ,ether/water partition coefficient K bw , cyclohexane/water partition coefficient K hw , carbon tetrachloride/water partition coefficient K tw ,chloroform/water partition coefficient K cw  and the quantitative relation between solubility S w  and their structures, the related equations are given The result of study demonstrates that the noval topological index is easy to be calculated and convenient to be used ,it has clear physical meaning, good structural selectivity and property correlativity, its calculated value is consistent with that of experiment