脂肪族含氧有机物沸点的定量构效关系  

Quantitative structure-property relationship of normal boiling point of aliphatic oxygen-containing organic compounds

作　　者：刘万强[1,2] 曹晨忠[2] 

机构地区：[1]湘潭大学化工学院,湖南湘潭411105 [2]湖南科技大学化学化工学院,湖南湘潭411201

出　　处：《化工学报》2012年第12期3739-3746,共8页CIESC Journal

基　　金：国家自然科学基金项目(21072053);理论化学与分子模拟教育部重点实验室基金项目(LKF0904)~~

摘　　要：引言沸点是化合物最基本的物理性质之一,也可以用来预测和估算化合物的其他物理化学性质,如临界性质、闪点等。沸点与分子结构和分子间作用力密切相关,实验测定是获得沸点最直接的方法。The descriptors of polarizability effect index（PEI）,the number of effective carbon（NC,eff）,the differences in PEI and NC,eff between the branching chain and straight chain isomers,δPEI and δNC,eff,are derived from molecular structure.The quantitative structure-property relationships（QSPRs）between these descriptors and boiling points of 520 aliphatic alcohols,ethers,aldehydes,ketones,acids,and esters were obtained separately.The QSPRs between these descriptors and boiling points were developed for 520 aliphatic oxygen-containing organic compounds by best subsets regression method.For the training set,the correlation coefficient R2 is 0.9946 and the standard deviation（s）is 6.70 K.For the test set,R2 is 0.9857 and s is 6.10 K.The average relative error is 1.19%.According to the regression equation,the influences of the number of effective carbon of alkyl,the role of functional groups and their interaction on the boiling point were analyzed.These results showed a good correlation between the boiling points of organic compounds and these descriptors derived from PEI for aliphatic alcohols,ethers,aldehydes,ketones,acids,and esters.

关 键 词：定量构效关系 沸点 有效碳原子数 极化效应指数 有机物 

分 类 号：O642.1[理学—物理化学] TQ013.1[理学—化学]