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: | CO | |
|---|---|---|
| Name: | coronene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 191-07-1 | |
| InChi Code: | InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 41.4 |
experimental value |
| 38.2 |
Eq2: Main model (Training set) |
| 44.4 |
Model_nA: Additional model with descriptor - number of atoms (Training set) |
| 35.8 |
Model_nC: Additional model with descriptor - number of carbon atoms (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5047740 | US EPA CompTox Dashboard |