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: | PRL | |
|---|---|---|
| Name: | perylene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 198-55-0 | |
| InChi Code: | InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 34.9 |
experimental value |
| 32.6 |
Eq2: Main model (Validation set) |
| 38.2 |
Model_nA: Additional model with descriptor - number of atoms (Validation set) |
| 30.5 |
Model_nC: Additional model with descriptor - number of carbon atoms (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4047753 | US EPA CompTox Dashboard |