摘要
利用一种简单直观的一个改进的拓扑指数D,路径指数P2和位置指数S来表征多烷基苯的分子结构,并建立了多烷基苯的沸点与其分子结构之间的定量关系式。拓扑指数的相关性良好,对各种多烷基苯及其异构体的沸点的预测结果与文献值一致性令人满意。
The simply topological index D, path index P2 and situation index S were used to characterize the structure of polyalkylbenzene. The quantitative relations between the boiling point of polyalkylbenzene and its molecular structure were proposed. The topological index has good correlation with the point of polyalkylbenzene and its isomer. The calculated results show that the predicted boiling points are in good agreement with the literature data.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第4期555-556,共2页
Computers and Applied Chemistry
关键词
拓扑指数
路径数
烷基苯
topological index, path index, polyalkylbenzene
