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.
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 Sw, and the partition coefficients Kow. The result shows that the water solubility and noctanol/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.
出处
《上海大学学报（自然科学版）》
CAS
CSCD
2003年第3期266-270,共5页
Journal of Shanghai University:Natural Science Edition
基金
江苏省高校自然科学基金 (0 2 KJB1 50 0 0 8)资助项目
