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: | BGP | |
|---|---|---|
| Name: | benzo(ghi)perylene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 191-24-2 | |
| InChi Code: | InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 37.7 |
experimental value |
| 35.4 |
Eq2: Main model (Training set) |
| 41.3 |
Model_nA: Additional model with descriptor - number of atoms (Training set) |
| 33.2 |
Model_nC: Additional model with descriptor - number of carbon atoms (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023908 | US EPA CompTox Dashboard |