摘要
本文根据分子结构的特点，借助图论探讨了正烯烃的沸点与分子结构的关系，提出了一个具有一定结构基础的定量关系。对４０种正烯烃的计算结果表明，沸点计算值都接近实验值，平均误差仅０．０５４％。
The relationship between the boiling points of normal alk - 1 - enes and their molecular structure is studied with the graph theory. Based on the characteristics of molecular structure, quantitative relation is developed which can be used to predict the boiling points Tb of normal alk - 1 -enes is developed where λand αi (i= 0￣3 )are constants, Wk, P3 and S are the first - order, second - order, and third - order structural information indexes respectively defined in this paper. The results calculated show that the predicted values are close to the experimental values,and the average relative deviation is 0. 054 % for 39 normal alk - 1 - enes. Among them,the maxinum relative deviation is 0. 26%.
基金
河南省优秀中青年骨干教师基金
关键词
结构性能关系
结构信息指数
定量关系
沸点
正烯烃
分子结构
structure - property relationship
structural information index
quantitative relation
boiling point
normal alk - 1 - enes
