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: | PY | |
|---|---|---|
| Name: | pyrene | |
| Description: | ||
| Labels: | ||
| CAS: | 129-00-0 | |
| InChi Code: | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -1.9208 |
experimental value |
| -1.7916 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -0.8542 |
experimental value |
| -0.9638 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3024289 | US EPA CompTox Dashboard |