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: | DBA | |
|---|---|---|
| Name: | dibenz[a,h]anthracene | |
| Description: | ||
| Labels: | Training | |
| 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
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 41.1 |
experimental value |
| 36.1 |
Eq2: Main model (Training set) |
| 44.4 |
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 |
|---|---|
| DTXSID9020409 | US EPA CompTox Dashboard |