REPOSITORY QDB RESOURCES NEWS CONTACTS

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

QsarDB Repository

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

QDB archive DOI: 10.15152/QDB.196   DOWNLOAD

QsarDB content

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

Citing

When using this data, please cite the original article and this QDB archive:

Metadata

Show simple item record

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. Journal of Hazardous Materials 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 Journal of Hazardous Materials 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


Files in this item

Name Description Format Size View
2009JHM217.qdb.zip Model for lower flammability limit temperature of pure compounds application/x-zip 63.62Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record