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

doi:10.3969/j.issn.0438-1157.2012.12.001

Abstract

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

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

CLC Number:

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.

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.

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