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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.

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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]

Compounds: 15 | Models: 1 | Predictions: 1

Eq1: QSPR for solubility in n-heptane

Regression model (regression)

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Name Type n

R2

σ

Training set training 15 0.905 0.377

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

Compounds: 15 | Models: 1 | Predictions: 1

Eq5: QSPR for solubility in 1-octanol

Regression model (regression)

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Name Type n

R2

σ

Training set training 15 0.964 0.248

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Title: 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.
Abstract: Solubility 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.
URI: http://hdl.handle.net/10967/117
http://dx.doi.org/10.15152/QDB.117
Date: 2014-10-10


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