Quantitative structure-property relationship prediction of liquid thermal conductivity for some alcohols

被引：18

作者：

Khajeh, Aboozar ^{[1
]}

Modarress, Hamid ^{[1
]}

机构：

[1] Amirkabir Univ Technol, Tehran Polytech, Dept Chem Engn, Tehran 15914, Iran

来源：

STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 06期

关键词：

Liquid thermal conductivity; Alcohol; QSPR; Genetic algorithm approximation (GFA); Adaptive neuro-fuzzy inference system (ANFIS); FUZZY INFERENCE SYSTEM; HENRYS-LAW CONSTANT; ORGANIC-COMPOUNDS; QSPR PREDICTION; FLASH POINTS; SOLUBILITY; TEMPERATURE; DIFFUSIVITY; ALGORITHMS; INDEXES;

D O I：

10.1007/s11224-011-9828-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Linear and nonlinear quantitative structure-property relationship (QSPR) models for prediction of liquid thermal conductivity of 116 alcohols were developed from a set of 1199 molecular descriptors by using genetic function approximation (GFA) and adaptive neuro-fuzzy inference system (ANFIS). Highly statistically significant model was obtained by GFA method when the number of descriptors in the equation was set to 5. Results of the GFA model were further compared with nonlinear QSAR model generated by ANFIS. The results surprisingly showed more or less the same quality for GFA and ANFIS modeling, according to the squared correlation coefficient values for testing set, which were 0.9521 and 0.9595, respectively.

引用

页码：1315 / 1323

页数：9

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