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Gharagheizi, F. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazard. Mater. 2009, 167, 507–510.

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Gharagheizi, F. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazard. Mater. 2009, 167, 507–510.

QDB archive DOI: 10.15152/QDB.197   DOWNLOAD

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Property UFLP: Upper flammability limit percent [%]

Compounds: 865 | Models: 1 | Predictions: 2

Eq.1: Model for diverse and pure compounds

Regression model (regression)

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Name Type n

R2

σ

Training set training 693 0.919 1.047
Validation set external validation 172 0.926 1.181

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Title: Gharagheizi, F. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazard. Mater. 2009, 167, 507–510.
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.
URI: http://hdl.handle.net/10967/197
http://dx.doi.org/10.15152/QDB.197
Date: 2017-05-16


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