Study on quantitative structure-property relationship of chain hydrocarbons, aldehydes and alkanones by molecular distance-edge vector

被引:10
作者
Lin, ZH
Xu, JH
Liu, SS
Zheng, XX
Li, ZL [1 ]
机构
[1] Chongqing Univ, Coll Environm Chem & Chem Engn, Chongqing 400044, Peoples R China
[2] Chongqing Univ, Inst Biol Engn, Chongqing 400044, Peoples R China
[3] Yuzhou Univ, Dept Chem, Chongqing 400033, Peoples R China
关键词
molecular distance-edge vector(MDE); chain hydrocarbon; aliphitic aldehyde; aliphitic alkanonc; boiling point; quantitative structure-property relationship; molecular modeling;
D O I
10.3866/PKU.WHXB20000211
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An extented molecular distance-edge (MDE, mu) vector of chain hydrocarbons including alkanes, alkens, alkynes, dienes, and alkenynes are defined and calculated. Quantitative structure property relationship (M1) on boiling point of chain hydrocarbons is proposed by multiple linear regression method with good results: root mean square error RMS = 4. 69K and correlation coefficient R = 0. 9976, Random sampling modeling and cross validation (CV) procedure are also performed and satisfactory results have been obtained with average correlation coefficient being R = 0. 9975, 0. 9971 and average RMS = 4. 72K, 4. 83K respectively. In order to generalize MDE for other organic compounds, a novel molecular distance-edge (MDE) vector, which can be applied to discribe the molecular structure of both fatty aldehydes and fatty alkanones, is developed by using dying factors to express the carboxyl ( > CO) based on a molecular distance-edge (MDE) vector of alkanes and the QSPR model between the new MDE vector and boiling point (T-b) is also developed for 72 aldehyde and alkanone compounds with good results: R = 0. 9989 and RMS = 3. 93K. Random modeling procedure is also performed with average correlation coefficient being R = 0. 9990 and average root mean square error RMS = 4. 12K; and quantitative prediction is done with R = 0. 9980 and RMS = 5. 52K. All these results show that the MDE vector is a useful vector in QSPR/QSAR studies.
引用
收藏
页码:153 / 161
页数:9
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