脂肪族含氧有机物沸点的定量构效关系

doi:10.3969/j.issn.0438-1157.2012.12.001

化工学报 ›› 2012, Vol. 63 ›› Issue (12): 3739-3746.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

刘万强^1,2, 曹晨忠²

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

收稿日期:2012-05-13 修回日期:2012-07-02 出版日期:2012-12-05 发布日期:2012-07-11
通讯作者: 曹晨忠
作者简介:刘万强(1972-),男,博士研究生,讲师。
基金资助:
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)。

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

LIU Wanqiang^1,2, CAO Chenzhong²

1. School of Chemical Engineering, Xiangtan University, Xiangtan 411105, Hunan, China;
2. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, Hunan, China

Received:2012-05-13 Revised:2012-07-02 Online:2012-12-05 Published:2012-07-11
Supported by:
supported by the National Natural Science Foundation of China(21072053)and the Foundation of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education(LKF0904).

摘要/Abstract

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

Abstract: The descriptors of polarizability effect index(PEI),the number of effective carbon(N_C,eff),the differences in PEI and N_C,eff between the branching chain and straight chain isomers,δPEI and δN_C,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.

Key words: QSPR, normal boiling point, number of effective carbon, polarizability effect index, organic compounds

中图分类号:

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.

LIU Wanqiang, CAO Chenzhong. Quantitative structure-property relationship of normal boiling point of aliphatic oxygen-containing organic compounds[J]. CIESC Journal, 2012, 63(12): 3739-3746.

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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

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