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: | ATR | |
|---|---|---|
| Name: | anthracene | |
| Description: | ||
| Labels: | ||
| CAS: | 120-12-7 | |
| InChi Code: | InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -2.3979 |
experimental value |
| -1.9377 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -1.9281 |
experimental value |
| -1.4434 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0023878 | US EPA CompTox Dashboard |