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: | NPTH | |
|---|---|---|
| Name: | naphthalene | |
| Description: | ||
| Labels: | ||
| CAS: | 91-20-3 | |
| InChi Code: | InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -0.2218 |
experimental value |
| -0.1778 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -0.0182 |
experimental value |
| -0.1211 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020913 | US EPA CompTox Dashboard |