新型拓扑电负性指数模拟烃类物质闪点的标度  

Modeling flash point scale of hydrocarbon by novel topological electro-negativity indices

作　　者：戴益民[1,2,3] 李浔[1,3] 曹忠[1,3] 杨道武[1,3] 黄可龙[2] 

机构地区：[1]长沙理工大学化学与生物工程学院,湖南长沙410004 [2]中南大学化学化工学院,湖南长沙410083 [3]湖南省电力与交通材料保护重点实验室,湖南长沙410004

出　　处：《化工学报》2009年第10期2420-2425,共6页CIESC Journal

基　　金：国家自然科学基金项目(20775010);国家高技术研究发展计划项目(2008AA05Z405;2008AA100801);湖南省自然科学基金项目(09JJ3016);湖南省科技攻关项目(2008GK3063);湖南省教育厅科学研究基金项目(09C066)~~

摘　　要：Two novel topological electro-negativity indices based on distance matrix,named YC and WC indices,were proposed to be used for modeling properties of multiple bond organic compounds by equilibrium electro-negativity of atom and relative bond length of molecule.A quantitative structural property relationship(QSPR) model for estimating flash point of 92 compounds was developed based on the newly introduced topological electro-negativity indices YC and WC and path number parameter P3.The model correlation coefficient and standard error for training set in multiple linear regression were 0.9923 and 5.28,respectively.The average absolute error of flash point was only 3.86 K between experimental and calculated values,and the relative error was 1.46%.Furthermore,the model was strictly tested by both internal and external validations.The predicted values were in good agreement with experimental values for leave-one-out(LOO),and the training set and validation set.The results show that this QSPR model is of good stability and powerful prediction ability.Two novel topological electro-negativity indices based on distance matrix, named Yc and Wc indices, were proposed to be used for modeling properties of multiple bond organic compounds by equilibrium electro-negativity of atom and relative bond length of molecule. A quantitative structural property relationship （QSPR） model for estimating flash point of 92 compounds was developed based on the newly introduced topological electro-negativity indices Yc and Wc and path number parameter P3. The model correlation coefficient and standard error for training set in multiple linear regression were 0. 9923 and 5.28, respectively. The average absolute error of flash point was only 3.86 K between experimental and calculated values, and the relative error was 1. 46%. Furthermore, the model was strictly tested by both internal and external validations. The predicted values were in good agreement with experimental values for leave-one-out （LOO）, and the training set and validation set. The results show that this QSPR model is of good stability and powerful prediction ability.

关 键 词：烃类物质 闪点 拓扑电负性指数 路径数 定量结构-性质关系 

分 类 号：O651[理学—分析化学]