用分子连接性研究有机化合物溶解度的QSPR

Study on QSPR of organic compounds' solubility with molecular connectivity indexes

利用分子连接性指数对五种类型共139种有机化合物的水溶解度进行了预测,得出有机化合物的溶解度(LogS)与其零阶指数(0X)、零阶价指数(0Xv)和极化率(Ф)有良好的相关性,采用SPSS11.5软件处理数据,建立了一个具有四个变量的方程.预测值准确.该法具有计算简单,相关性好等显著特点,有一定的推广应用价值.

A good relationship has been obtained in ^0 X,^0X^v Ф and LogS, using molecular connectivity indexes to predict solubility on five different kinds of 139 organic compounds. This paper processes data with SPSSll. 5, and establishes an equation which has four variables, which also receives good predictive value. This method has the advantages of simple-calculation and good-relationship, and has good value for extension and application.