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

被引：32

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

相关论文

共 50 条

[41] Application of hyperspectral imaging for prediction of physico-chemical and sensory characteristics of table grapes [J].

Baiano, Antonietta ;

Terracone, Carmela ;

Peri, Giorgio ;

Romaniello, Roberto .

COMPUTERS AND ELECTRONICS IN AGRICULTURE, 2012, 87 :142-151

[42] Methods to analyze physico-chemical changes during mango ripening: A multivariate approach [J].

Padda, Malkeet S. ;

do Amarante, Cassandro V. T. ;

Garcia, Raphael M. ;

Slaughter, David C. ;

Mitcham, Elizabeth J. .

POSTHARVEST BIOLOGY AND TECHNOLOGY, 2011, 62 (03) :267-274

[43] Physico-chemical quality parameters and overall quality index of apple during storage [J].

Shyam Narayan Jha ;

D. R. Rai ;

Rajiv Shrama .

Journal of Food Science and Technology, 2012, 49 :594-600

[44] Physico-chemical quality parameters and overall quality index of apple during storage [J].

Jha, Shyam Narayan ;

Rai, D. R. ;

Shrama, Rajiv .

JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE, 2012, 49 (05) :594-600

[45] A new group contribution-based method for estimation of flash point temperature of alkanes [J].

Dai Yi-min ;

Liu Hui ;

Chen Xiao-qing ;

Liu You-nian ;

Li Xun ;

Zhu Zhi-ping ;

Zhang Yue-fei ;

Cao Zhong .

JOURNAL OF CENTRAL SOUTH UNIVERSITY, 2015, 22 (01) :30-36

[46] Physico-chemical properties of some electrolytes in water and aqueous sodiumdodecyl sulfate solutions at different temperatures [J].

Kabiraz, Dulal Chandra ;

Biswas, Tapan Kumar ;

Huque, M. Entazul .

JOURNAL OF CHEMICAL THERMODYNAMICS, 2011, 43 (12) :1917-1923

[47] Permeation of permanently positive charged molecules through artificial membranes - Influence of physico-chemical properties [J].

Fischer, Holger ;

Kansy, Manfred ;

Avdeef, Alex ;

Senner, Frank .

EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2007, 31 (01) :32-42

[48] DETERMINATION OF FATTY ACID COMPOSITION, VOLATILE COMPONENTS, PHYSICO-CHEMICAL AND BIOACTIVE PROPERTIES OF GRAPE (VITIS VINIFERA) SEED AND SEED OIL [J].

Yalcin, Hasan ;

Kavuncuoglu, Hatice ;

Ekici, Lutfiye ;

Sagdic, Osman .

JOURNAL OF FOOD PROCESSING AND PRESERVATION, 2017, 41 (02)

[49] A new formulation for symbolic regression to identify physico-chemical laws from experimental data [J].

Neumann, Pascal ;

Cao, Liwei ;

Russo, Danilo ;

Vassiliadis, Vassilios S. ;

Lapkin, Alexei A. .

CHEMICAL ENGINEERING JOURNAL, 2020, 387

[50] Physico-chemical interpretation and prediction of the dimyristoyl phosphatidyl choline-water partition coefficient [J].

Patel, H ;

Schultz, TW ;

Cronin, MTD .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 593 :9-18

← 1 2 3 4 5 →