Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857.

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Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857.

QDB archive DOI: 10.15152/QDB.117   DOWNLOAD

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Property logS_hept: logarithm of solubility in n-heptane [mol/L]

Eq1: QSPR for solubility in n-heptane

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining150.9050.377

Property logS_oct: logarithm of solubility in 1-octanol [mol/L]

Eq5: QSPR for solubility in 1-octanol

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining150.9640.248

Citing

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

  • Piir, G. Data for: QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. QsarDB repository, QDB.117. 2014. https://doi.org/10.15152/QDB.117

  • Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 9853-9857. https://doi.org/10.1021/jp071679x

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dc.date.accessioned2014-10-10T08:32:35Z
dc.date.available2014-10-10T08:32:35Z
dc.date.issued2014-10-10*
dc.identifier.urihttp://hdl.handle.net/10967/117
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.117
dc.description.abstractSolubility of polyaromatic hydrocarbons (PAH) and carbon nanostructures is important both from the technical and environmental points of view. In the present work, two general quantitative structure - property relationship (QSPR) models were developed, describing the solubility of PAH-s and fullerene (C60 ) in two different condensed media (1-octanol and n-heptane). Statistically good QSPR models were obtained by using forward selection techniques from large space of theoretical molecular descriptors. The physical meaning of the models is discussed and analyzed.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleMartin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857.
qdb.property.endpoint6. Other (Solubility in n-heptane)en_US
qdb.property.endpoint6. Other (Solubility in 1-octanol)
qdb.descriptor.applicationCODESSA 2.0en_US
qdb.prediction.applicationCODESSA 2.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorMartin, D.
bibtex.entry.authorMaran, U.
bibtex.entry.authorSild, S.
bibtex.entry.authorKarelson, M.
bibtex.entry.doi10.1021/jp071679xen_US
bibtex.entry.eprinthttp://dx.doi.org/10.1021/jp071679x
bibtex.entry.journalJ. Phys. Chem. Ben_US
bibtex.entry.notePMID: 17661505
bibtex.entry.number33en_US
bibtex.entry.pages9853-9857en_US
bibtex.entry.titleQSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptaneen_US
bibtex.entry.volume111en_US
bibtex.entry.year2007
qdb.model.typeRegression model (regression)en_US


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