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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

QsarDB content

Property UFLP: Upper flammability limit percent [%]

Compounds: 865 | 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 693 0.919 1.047
Validation set external validation 172 0.926 1.181

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dc.date.accessioned 2017-05-16T12:58:43Z
dc.date.available 2017-05-16T12:58:43Z
dc.date.issued 2017-05-16
dc.identifier.uri http://hdl.handle.net/10967/197
dc.identifier.uri http://dx.doi.org/10.15152/QDB.197
dc.description.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.
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. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazard. Mater. 2009, 167, 507–510.
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.2009.01.002 en_US
bibtex.entry.journal J. Hazard. Mater. en_US
bibtex.entry.month Aug
bibtex.entry.number 1-3 en_US
bibtex.entry.pages 507–510 en_US
bibtex.entry.title Prediction of upper flammability limit percent of pure compounds from their molecular structures en_US
bibtex.entry.volume 167 en_US
bibtex.entry.year 2009
qdb.model.type Regression model (regression) en_US


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