用基团连接性指数计算烷烃和烯烃的化学  

Calculation of chemical exergier of paraffin and olefin by using group connectivity index

作　　者：宣爱国[1] 陈亚琴[1] 陈茹刚[1] 李伟[1] 彭昌军[1] 

机构地区：[1]武汉化工学院化工与制药学院,湖北武汉430073

出　　处：《武汉化工学院学报》2004年第2期8-10,共3页Journal of Wuhan Institute of Chemical Technology

基　　金：湖北省自然科学基金项目 ( 2 0 0 2 AB0 65 ) ;湖北省教育厅重点项目 ( 2 0 0 0 A2 40 0 6)

摘　　要：为了获得一个简单可靠、通用的化学火用计算模型 ,根据物质的结构、特征计算了烷烃和烯烃的化学火用 .将烷烃和烯烃按其结构分成 1 1种基团 ,并提出了基团点价的概念 .根据基团连接性指数提出了一个用于计算化学火用的数学模型 ,其形式为 E0x.ch( k J/ mol) =1 681 .83 1 5 ( 1 Ψ) +80 7.9762 .计算结果表明 ,最大误差小于 0 .2 8%,平均误差不大于 0 .0 69%.In order to obtain a simple and reliable universal model,chemical exergier of paraffin and olefin were calculated according to its structure.Using a concept of the point value of group molecular structure of paraffin and olefin was decomposed as eleven of groups.A mathematical model to calculate chemical exergier was established by group connectivity index,which has a simplest form such as E^0_(x.ch)(kJ/mol)=(1 681.831 5)(~1Ψ) +807.976 2.It was shown that the largest error is not higer than 0.28% and mean relative error is not more than 0.069% for selected substances.

关 键 词：化学YONG 基团点价 分子连接性指数 烷烃 烯烃 

分 类 号：O642.12[理学—物理化学]