烷烃分配系数与其分子结构间定量关系的探讨

Theoretical Study on the Relationship Between Partition Coeffients of Alkanes and Its Molecular Structure

本文用图论方法探讨了烷烃的分配系数与其分子结构之间的关系，提出了一个具有一定结构基础的定量关系式，据此可计算烷烃的分配系数。本文定量关系的提出，不仅能够合理表征烷烃分配系数与分子结构的关系，而且为工程上提供了一种预测烷烃分配系数的有放方法。

A quantitative relation between the partition coeffients of alkanes and its molecular strueture is developed by using the graph theory.The quantitative relation can be used to predict the partition coeffients,The cal- culated resalts show that the predicted values agree with the experimental values satisfactorily,and absolute deviation of lgP is 0.03 for 40 kinds of alkanes,which is less than those of all the other exsisting methods