化学工程2001，Vol.29Issue(2)：62-65,4.
用图论方法预测饱和烷烃的偏心因子
Prediction of Paraffin Eccentric Factors by Graph Theory
摘要
Abstract
Both the reduced Wiener index Wc and path numbers P1，P2 were used to correlate with Pitzer eccentric factors ω of paraffin.The results showed that the molecular volume or size was a main factor determining the eccentric degree.However,the molecular branching,shape,etc.,had also small effects on molecular eccentric degree.A quantitative structureproperty relationship (QSPR) between Wc，P1，P andω was established and used to directly estimate ω of paraffin from their topological structures.The calculated values were in satisfactory agreement with experimental data.The absolute average deviation between calculated values and experimental data was 0.0044 for 51 alkanes.The eccentric factors of some alkanes were predicted based on the QSPR model and compared favorably with literature data.The predicted values were in good agreement with literature data.关键词
图论/拓扑指数/偏心因子/饱和烷烃分类
化学化工引用本文复制引用
罗北平..用图论方法预测饱和烷烃的偏心因子[J].化学工程,2001,29(2):62-65,4.
