【摘要】 在分子图的邻接矩阵基础上提出了一个新的价连接性指数mG,该指数易于计算,对卤代苯和酯有较高的结构区分能力.用连接性指数mG研究了卤代苯和酯的溶解度和分配系数,给出了相关方程.结果表明,溶解度和分配系数与价连接性指数呈良好的线性关系,预测值与实验值较为吻合.更多还原

【Abstract】 A novel molecular connectivity index mG based on the adjacency matrix is derived in this paper. The index is easy to calculate, and has good discrimination between isomeric benzene halides and esters.  mG is used to study benzene halides and esters, the water solubility Sw, and the partition coefficients Kow. The result shows that the water solubility and noctanol/water partition coefficients are correlated with molecular connectivity index. Molecular connectivity indices method has been used to established correlation equations. The estimated value are well fitted with observed.更多还原