Prediction of the lower flammability limit percent in air of pure compounds from their molecular structures

A theoretical method is presented for predicting the lower flammability limit (LFL) volume % in air of pure compounds. Artificial neural networks were used to investigate several structural group contribution (SGC) methods available in the literature. The networks were used to probe the structural g...

Full description

Saved in:
Bibliographic Details
Published in:Fire safety journal 2013-07, Vol.59, p.188-201
Main Author: Albahri, Tareq A.
Format: Article
Language:English
Subjects:
Applied sciences
Building technical equipments
Buildings
Buildings. Public works
Computation methods. Tables. Charts
Exact sciences and technology
Fire behavior of materials and structures
Fire protection
Group contribution
Lower flammability limit
Molecular modeling
Neural networks
QSPR
Structural analysis. Stresses
Structure property correlation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A theoretical method is presented for predicting the lower flammability limit (LFL) volume % in air of pure compounds. Artificial neural networks were used to investigate several structural group contribution (SGC) methods available in the literature. The networks were used to probe the structural groups that have significant contribution to the LFL of pure compounds and arrive at the set of groups that can best represent LFL for about 543 substances. The 30 atomic structural groups proposed can predict the LFL of pure compounds from the knowledge of the molecular structure alone, with an average error of 0.02 volume % and a correlation coefficient of 0.9998. The results are further compared to other methods in the literature, and shown to be far more accurate. •LFL is predicted from the molecular structure of the compound alone•ANN-SGC method predicts the LFL with a correlation coefficient of 0.9998•Better definition of atom-type molecular groups is presented•The method is better than others in terms of simplicity, accuracy and generality
ISSN:0379-7112
DOI:10.1016/j.firesaf.2013.04.007