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Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.

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Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.

QDB archive DOI: 10.15152/QDB.196   DOWNLOAD

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Property LFLT: Lower flammability limit temperature [K]

Compounds: 1171 | Models: 1 | Predictions: 2

Eq.1: Model for diverse and pure compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 937 0.945 15.716
Validation set external validation 234 0.950 15.705

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dc.date.accessioned 2017-05-11T11:39:17Z
dc.date.available 2017-05-11T11:39:17Z
dc.date.issued 2017-05-11
dc.identifier.uri http://hdl.handle.net/10967/196
dc.identifier.uri http://dx.doi.org/10.15152/QDB.196
dc.description.abstract In this study, a quantitative structure–property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression (GA-MLR). Since 1171 compounds were used to develop this equation, the model can be used to estimate the LFLT of a wide range of pure compounds.
dc.publisher Geven Piir
dc.publisher Sulev Sild
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.
qdb.property.endpoint 1. Physical Chemical Properties 1.20. Flammability en_US
qdb.descriptor.application DRAGON 5.4 en_US
bibtex.entry article en_US
bibtex.entry.author Gharagheizi, F.
bibtex.entry.doi 10.1016/j.jhazmat.2009.03.083 en_US
bibtex.entry.journal J. Hazard. Mater. en_US
bibtex.entry.month Sep
bibtex.entry.number 1-3 en_US
bibtex.entry.pages 217–220 en_US
bibtex.entry.title A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure en_US
bibtex.entry.volume 169 en_US
bibtex.entry.year 2009
qdb.model.type Regression model (regression) en_US


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