Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 13, 4785–4790.
Compound
| ID: | BP | |
|---|---|---|
| Name: | benzo[a]pyrene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 50-32-8 | |
| InChi Code: | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 36.2 |
experimental value |
| 32.6 |
Eq2: Main model (Training set) |
| 38.2 |
Model_nA: Additional model with descriptor - number of atoms (Training set) |
| 30.5 |
Model_nC: Additional model with descriptor - number of carbon atoms (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020139 | US EPA CompTox Dashboard |