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: | PY | |
|---|---|---|
| Name: | pyrene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 129-00-0 | |
| InChi Code: | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 26.7 |
experimental value |
| 26.4 |
Eq2: Main model (Validation set) |
| 29.1 |
Model_nA: Additional model with descriptor - number of atoms (Validation set) |
| 25.2 |
Model_nC: Additional model with descriptor - number of carbon atoms (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3024289 | US EPA CompTox Dashboard |