不饱和链烃分子结构与沸点的关系  

Relationship between Molecular Structure and Boiling Point of Aliphatic Unsaturated Hydrocarbons

作　　者：曹晨忠[1] 袁华[1] 

机构地区：[1]湘潭师范学院化学系,湘潭411201

出　　处：《有机化学》2002年第5期354-363,共10页Chinese Journal of Organic Chemistry

基　　金：湖南省教育厅资助项目

摘　　要：在分子图的基本结构要素的基础上 ,提出了三个新的拓扑指数 :顶点度 -距离指数 (VDI) ,边度 -距离指数(EDI)和奇偶指数 (OEI) ,并用这些指数对C2 —C2 0 的 15 0个不饱和链烃 (包括烯烃、炔烃及烯炔 )的沸点 (bp)进行相关分析 ,得到如下回归方程 :ln(795 -bp) =6 .935 0 4 4 - 0 .373392EDI1/ 5- 3.90 0 5 6 4× 10 -2 OEI+6 .396 343× 10 -3 VDI (F =10 5 39.14 ,r =0 .9977,s=6 .2 4 ) ,该回归模型对不饱和链烃的沸点具有较好的估算和预测能力 ,表明本文所提出的三个拓扑指数具有良好的结构In this paper, three new topological indices called as vertex degree-distance index (VDI), edge degree-distance index (EDI) and odd-even index (OEI) were proposed on the basis of the fundamental structural elements of molecular graph. Correlation between these three molecular structure parameters and the boiling points for 150 aliphatic unsaturated hydrocarbons (with number of carbon atoms ranging from 2 to 20) was examined and the following regression formula was obtained: In(795 - bp) = 6.935044 - 0.373392EDI(1/5) -3.900564 x 10(-2) OEI + 6.396343 x 10(-3) VDI ( F = 10539.14, r = 0.9977, s = 6.24), which could provide satisfactory estimation and prediction for the boiling points of the hydrocarbons. The results show that these three topological indices have good structure-property correlation.

关 键 词：分子结构 沸点 分子图 顶点度-距离指数 边度-距离指数 不饱和链烃 

分 类 号：O621.1[理学—有机化学]