一组简单有效的分子拓扑指数与链烷烃理化性质的相关性研究  

Study on Quantitative Relationship Between Physicochemical Properties of Alkane and a Series of Effective Molecular Topological Indexes Easily Given

作　　者：刘新华[1] 

机构地区：[1]德州学院化学化工学院,山东德州253023

出　　处：《德州学院学报》2013年第4期47-51,共5页Journal of Dezhou University

摘　　要：基于分子拓扑学理论,给出了一组可根据链烷烃名称极易获取的分子拓扑指数(N,Pi,Sj),并对链烷烃的色谱保留指数、标准生成焓、标准熵、标准生成自由能以及在200C时链烷烃的摩尔体积、蒸发热、摩尔折光率七种理化性质进行定量结构-相关性研究,得多元线性回归方程.研究结果表明,本文给出的拓扑指数简单易得,应用面广,与链烷烃具有优良的性质相关性和较高的结构选择性.Based on the molecular topology theory,a series of topological indexes（N,Pi,Sj）were easily given using names of alkane,the quantitative relationship between topological index and many physicochemical properties were studied.The studied results show that the advanced relativity,a wide range of applications and selectivity exist between these topological indexes easily given and many physico-chemical properties.

关 键 词：链烷烃 分子拓扑指数 定量结构-性质相关(QSPR) 

分 类 号：O658[理学—分析化学]