摘要
本文研究了支链烷烃的分子拓扑结构，由结构图计算了分子的一阶连通性指数。将其沸点与拓扑指数相关联，得到计算支链烷经沸点的公式：Ｔｂ（℃）＝ａＸ１／２＋ｂＮ１／４＋ｃ，式中Ｘ，Ｎ分别是分子的一阶连通性指数和碳原子数，ａ，ｂ，ｃ为常数，经计算机回归处理得到各常数值，相关系数０．９９８５，对８５个分子的沸点重新计算，平均误差３．０（℃）。
This article is concerned with the problem of studying the relationship between topological structures and boiling points of some branched alkanes Correlating the boiling points of the branched alkanes with the connectivity indices, this study has proposed the formula as follows:T b(℃)=aX 1/2 +bN 1/4 +c Where T b is boiling point of a molecule, X is connectivity index of the molecule and N is the number of carbon atoms of the molecule, and a,b,c are constants The calculated results are obtained through regression on a computer The correlation coefficient is 0 9985 and the average error is 3 0 ℃ within 85 molecules in the range C 2 to C 20 .
基金
荆州师专研究生基金
关键词
连通性指数
烷烃
沸点
结构
性能
分子
connectivity index
branched alkane
boiling point
structure and property
