Inductive modeling of physico-chemical properties: Flash point of alkanes

被引：31
|
作者：
Mathieu, D. [1 ]
机构：
[1] CEA, DAM, F-37260 Le Ripault, Monts, France
来源：
JOURNAL OF HAZARDOUS MATERIALS | 2010年 / 179卷 / 1-3期
关键词：
Flash points; Prediction; Molecular modeling; Quantitative structure-property relationships; ORGANIC-COMPOUNDS; QSPR; PREDICTION; DENSITIES;
D O I：
10.1016/j.jhazmat.2010.03.081
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
The problem of predicting flash points (T.) of alkanes from their molecular formula is revisited. Starting from an examination of the dependence of T. on the length of the carbon chain for n-alkanes, a new model is proposed. Despite its extreme simplicity, it performs better than published alternatives based on advanced regression techniques. This illustrates the interest of an inductive approach to quantitative structure-property relationships, whereby a model is first developed for restricted series of simple compounds before being generalized. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：1161 / 1164
页数：4
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