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: | PRL | |
|---|---|---|
| Name: | perylene | |
| Description: | ||
| Labels: | ||
| CAS: | 198-55-0 | |
| InChi Code: | InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -3.4318 |
experimental value |
| -2.7074 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -2.5166 |
experimental value |
| -2.1752 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4047753 | US EPA CompTox Dashboard |