分子结构分区处理方法用于单取代烷烃热容的预测  

Prediction of heat capacity for monosubstituted alkanes by dividing its molecular structure into substructure

作　　者：霍平[1] 刘万云[1,2] 

机构地区：[1]宜春学院化学与生物工程学院,江西宜春336000 [2]江西省高校应用化学与化学生物学重点实验室,江西宜春336000

出　　处：《计算机与应用化学》2009年第9期1213-1216,共4页Computers and Applied Chemistry

基　　金：江西省教育厅科技项目(GJJ08528);宜春市科技项目

摘　　要：将单取代烷烃RX(X=OH,NH_2,SH,Cl,Br,I,NO_2,CN)分子结构分为2个区域R和X去提取分子结构参数,从3方面的影响因素:烷基R、取代基X、R与X相互作用,去定量关联RX气相热容。以烷基部分碳原子个数N_C,取代基X对单取代烷烃RX的热容贡献△C_P,以及极化效应指数与取代基电负性的乘积PEI*X_P3参数为变量,建立定量结构-保留相关模型。The molecular structure of monosubstituted alkane RX（X = OH, NH2, SH, C1, Br, I, NO2, CN） is divided into two parts, R and X, to obtain molecular structure parameters. It was proposed that the heat capacity is affected by three main factors for RX compounds, alkyl group R, substituted group X, and interaction between R and X. Using three parameters, the number of carbon atom of alkyl R Nc, the heat capacity of substituted group X and the product of polarizability index and electronegative PEI ＊ Xp, a quantitative stnucture-retention correlation model was obtained. The model obtained has good predictive.

关 键 词：分子结构分区处理 单取代烷烃 热容 

分 类 号：TQ015.9[化学工程] O6-39[理学—化学]