Prediction of upper flammability limit percent of pure compounds from their molecular structures

Farhad Gharagheizi

doi:10.1016/j.jhazmat.2009.01.002

Prediction of upper flammability limit percent of pure compounds from their molecular structures

J Hazard Mater. 2009 Aug 15;167(1-3):507-10. doi: 10.1016/j.jhazmat.2009.01.002. Epub 2009 Jan 15.

Author

Farhad Gharagheizi¹

Affiliation

¹ Department of Chemical Engineering, Faculty of Engineering, University of Tehran, Tehran, Iran. fghara@ut.ac.ir

PMID: 19201088
DOI: 10.1016/j.jhazmat.2009.01.002

Abstract

In this study, a quantitative structure-property relationship (QSPR) is presented to predict the upper flammability limit percent (UFLP) of pure compounds. The obtained model is a five parameters multi-linear equation. The parameters of the model are calculated only from chemical structure. The average absolute error and squared correlation coefficient of the obtained model over all 865 pure compounds used to develop the model are 9.7%, and 0.92, respectively.

MeSH terms

Fires*
Molecular Structure
Organic Chemicals*
Quantitative Structure-Activity Relationship*
Temperature

Substances

Organic Chemicals