化工学报2012，Vol.63Issue(12)：3739-3746,8.DOI:10.3969/j.issn.0438-1157.2012.12.001
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
摘要
Abstract
The descriptors of polarizability effect index (PEI),the number of effective carbon (Nc,e(f)> the differences in PEI and Nc,eff between the branching chain and straight chain isomers,SPEI and δ Nc,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 GO 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Key words
QSPR/normal boiling point/number of effective carbon/polarizability effect index/organic compounds分类
化学化工引用本文复制引用
刘万强,曹晨忠..脂肪族含氧有机物沸点的定量构效关系[J].化工学报,2012,63(12):3739-3746,8.基金项目
国家自然科学基金项目(21072053) （21072053）
理论化学与分子模拟教育部重点实验室基金项目(LKF0904). （LKF0904）
