Prediction of upper flammability limit percent of pure compounds from their molecular structures.
作者信息
Gharagheizi Farhad
机构信息
Department of Chemical Engineering, Faculty of Engineering, University of Tehran, Tehran, Iran.
出版信息
J Hazard Mater. 2009 Aug 15;167(1-3):507-10. doi: 10.1016/j.jhazmat.2009.01.002. Epub 2009 Jan 15.
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.
摘要
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