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: | ATR | |
|---|---|---|
| Name: | anthracene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 120-12-7 | |
| InChi Code: | InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 24.3 |
experimental value |
| 23.6 |
Eq2: Main model (Validation set) |
| 26 |
Model_nA: Additional model with descriptor - number of atoms (Validation set) |
| 22.6 |
Model_nC: Additional model with descriptor - number of carbon atoms (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0023878 | US EPA CompTox Dashboard |