Quantitative structure-property relationship for prediction of the lower flammability limit of pure compounds

被引：63
作者：
Gharagheizi, Farhad [1 ]
机构：
[1] Univ Tehran, Dept Chem Engn, Fac Engn, Tehran, Iran
来源：
ENERGY & FUELS | 2008年 / 22卷 / 05期
关键词：
D O I：
10.1021/ef800375b
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
A quantitative structure-property relationship (QSPR) study was performed to develop a model for prediction of the lower flammability limit (LFL) of pure compounds. The obtained model is a four-parameter multilinear equation. These four parameters are calculated from the chemical structure of every molecule. The average absolute error, squared correlation coefficient, and root mean squares of error of the obtained model over all 1056 pure compounds used to develop the model are 7.68%, 0.9698, and 0.084, respectively.
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页码：3037 / 3039
页数：3
相关论文
共 22 条
[1]  
[Anonymous], 1996, LOSS PREVENTION PROC
[2]  
[Anonymous], 2006, DRAG WIND SOFTW MOL
[3]   Estimation of temperature-dependent lower flammability limit of pure organic compounds in air at atmospheric pressure [J].
Catoire, L ;
Naudet, V .
PROCESS SAFETY PROGRESS, 2005, 24 (02) :130-137
[4]  
Design Institute for Physical Properties Research Sponsored by AIChE, 2006, 801 AICHE DIPPR
[5]   Prediction of flash point temperature of pure components using a Quantitative Structure-Property Relationship model [J].
Gharagheizi, Farhad ;
Alamdari, Reza Fareghi .
QSAR & COMBINATORIAL SCIENCE, 2008, 27 (06) :679-683
[6]   Prediction of the Watson characterization factor of hydrocarbon components from molecular properties [J].
Gharagheizi, Farhad ;
Fazeli, Ali .
QSAR & COMBINATORIAL SCIENCE, 2008, 27 (06) :758-767
[7]   A molecular-based model for prediction of solubility of C60 fullerene in various solvents [J].
Gharagheizi, Farhad ;
Alamdari, Reza Fareghi .
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2008, 16 (01) :40-57
[8]   A new molecular-based model for prediction of enthalpy of sublimation of pure components [J].
Gharagheizi, Farhad .
THERMOCHIMICA ACTA, 2008, 469 (1-2) :8-11
[9]   A simple equation for prediction of net heat of combustion of pure chemicals [J].
Gharagheizi, Farhad .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2008, 91 (02) :177-180
[10]   QSPR studies for solubility parameter by means of Genetic Algorithm-Based Multivariate Linear Regression and generalized regression neural network [J].
Gharagheizi, Farhad .
QSAR & COMBINATORIAL SCIENCE, 2008, 27 (02) :165-170
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