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.
Compound
| ID: | BP | |
|---|---|---|
| Name: | benzo[a]pyrene | |
| Description: | ||
| Labels: | ||
| CAS: | 50-32-8 | |
| InChi Code: | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -2.4685 |
experimental value |
| -2.9255 |
Eq1: QSPR for solubility in n-heptane (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020139 | US EPA CompTox Dashboard |