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: | PHN | |
|---|---|---|
| Name: | phenanthrene | |
| Description: | ||
| Labels: | ||
| CAS: | 85-01-8 | |
| InChi Code: | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -1.5686 |
experimental value |
| -1.5119 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -0.3966 |
experimental value |
| -0.5569 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024254 | US EPA CompTox Dashboard |