Modarresi, H.; Modarress, H.; Dearden, J.C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482.

QsarDB Repository

Modarresi, H.; Modarress, H.; Dearden, J.C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482.

QDB archive DOI: 10.15152/QDB.150   DOWNLOAD

QsarDB content

Property lnH: Henry's law constant as lnH

Eq16: TSA model for hydrocarbons i

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1890.6780.399
Eq18: CHSA model for hydrocarbons i

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1890.7220.371
Eq19: COSA model for hydrocarbons i

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1890.9030.220
ANN: Neural network model for hydrocarbons

Neural network (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1450.9360.187
Validation set iexternal validation440.9460.125

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. QsarDB repository, QDB.150. 2015. http://dx.doi.org/10.15152/QDB.150

  • Modarresi, H.; Modarress, H.; Dearden, J. C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482. http://dx.doi.org/10.1080/10659360500319869

Metadata

Show simple item record

dc.date.accessioned2015-04-01T07:12:05Z
dc.date.available2015-04-01T07:12:05Z
dc.date.issued2015-04-01*
dc.identifier.urihttp://hdl.handle.net/10967/150
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.150
dc.description.abstractIn this study, a quantitative structure-property relationship (QSPR) model for the prediction of Henry's law constants of aliphatic hydrocarbons in air-water system has been developed, based on a data-set of 189 compounds. The well-known linear thermodynamic relation between the logarithm of Henry's law constant and solvation free energy has been used for developing the model. It is emphasised that the solvent-accessible surface area (SASA) descriptor is not adequate for predicting the solvation free energy of a wide range of aliphatic hydrocarbons; there are many compounds that have the same solvent-accessible surface area with different solvation free energy. Therefore, we have introduced cavity ovality as a good descriptor of molecular cavity shape factor. The root mean square error (RMSE) of the QSPR regression model based on SASA improves from 0.40 to 0.22 by introducing the cavity ovality descriptor. The QSPR linear ovality model has good statistical parameters (r2 = 0.90). To emphasise the significant effect of the new descriptor, a non-linear neural network model with only two nodes in the hidden layer was developed, and also yielded a RMSE of 0.22.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleModarresi, H.; Modarress, H.; Dearden, J.C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482.
qdb.property.endpoint1. Physical Chemical Properties 1.9. Air-water partition coefficient (Henry's law constant, H)en_US
qdb.descriptor.applicationHyperChem 7en_US
qdb.prediction.applicationMATLABen_US
bibtex.entryarticleen_US
bibtex.entry.authorModarresi, H.
bibtex.entry.authorModarress, H.
bibtex.entry.authorDearden, J. C.
bibtex.entry.doi10.1080/10659360500319869en_US
bibtex.entry.journalSAR QSAR Environ. Res.en_US
bibtex.entry.monthOct
bibtex.entry.number5en_US
bibtex.entry.pages461–482en_US
bibtex.entry.titleHenry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energyen_US
bibtex.entry.volume16en_US
bibtex.entry.year2005
qdb.model.typeRegression model (regression)en_US
qdb.model.typeNeural network (regression)en_US


Files in this item

NameDescriptionFormatSizeView
2005SQER461.qdb.zipHenry's law constant models for hydrocarbonsapplication/zip19.07KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record