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: | DBA | |
|---|---|---|
| Name: | dibenz[a,h]anthracene | |
| Description: | ||
| Labels: | ||
| CAS: | 53-70-3 | |
| InChi Code: | InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H |
Properties
logS_hept: logarithm of solubility in n-heptane [mol/L]
| Value | Source or prediction |
|---|---|
| -3.4685 |
experimental value |
| -3.4118 |
Eq1: QSPR for solubility in n-heptane (Training set) |
logS_oct: logarithm of solubility in 1-octanol [mol/L]
| Value | Source or prediction |
|---|---|
| -3.0278 |
experimental value |
| -3.5515 |
Eq5: QSPR for solubility in 1-octanol (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020409 | US EPA CompTox Dashboard |