新型广义相关指数与有机化合物沸点相关性研究  

Correlation between novel generalized correlative index and normal boiling point of organic compounds

作　　者：周鹏[1] 梅虎[2] 田菲菲[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044 [2]生物力学与组织工程教育部重点实验室,重庆400044

出　　处：《化工学报》2006年第12期2812-2815,共4页CIESC Journal

基　　金：国家"春晖计划"教育部启动基金项目(99-1-4);重庆市应用基础研究基金项目(01-3-6);重庆大学创新基金项目(03-5-6)~~

摘　　要：Generalized correlative index (GCI) is a novel user-oriented descriptor for molecular structural representation.By defining generalized correlative function (GCF), property correlative parameters (PCPs) and distance-relational function (DRF), GCI is based on molecular topological pattern and mode of apex connection and is able to perform self-adaptation and regulation in actual problems, thus possessing more extensive applications and superior correlation with properties.Applying this index to normal boiling point (NBP) of three classes of organic compounds, the resultant QSPR models all have their correlative coefficients R_ cum above 0.99.It shows that GCI is superior in selecting molecular structures and correlating with molecular properties.Generalized correlative index （GCI） is a novel user-oriented descriptor for molecular structural representation. By defining generalized correlative function （GCF）, property correlative parameters （PCPs） and distancerrelational function （DRF）, GCI is based on molecular topological pattern and mode of apex connection and is able to perform self-adaptation and regulation in actual problems, thus possessing more extensive applications and superior correlation with properties. Applying this index to normal boiling point （NBP） of three classes of organic compounds, the resultant QSPR models all have their correlative coefficients Rcom above 0.99. It shows that GCI is superior in selecting molecular structures and correlating with molecular properties.

关 键 词：广义相关指数 定量构性关系 常压沸点 

分 类 号：O641.1[理学—物理化学]