有机化合物的疏水性参数的计算──结构片断常数法

Calculation Of Partition Coefficients For Organic compounds──Fragment Constant Method

本文在结构片断常数法原理[1]基础上，设计出计算有机化合物的疏水参数的程序软件（CACP），并应用此程序计算了卤代烃类，含硝基烃类，酸和酯类有机化合物的疏水参数LogP值，所得的结果与同类的其他方法所得结果相比较来看，用CACP计算法所得的LogP值与化学实验所得的LogP值更为符合．

A program for the calculation of the logarithm of the partition coefficient between n-octanol and water (logP) for organic compounds was developed. The routine, named CACP,is based on the fragment method.LogP values that of nitro hydrocarbons,acids and esters,halogenated hydrocarbons have been calculated witl CACP. This approach was found to be better than others in congeners,comparisons of expermental LogP valnes and those calculated by CACP show good agreement.