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: | CH | |
|---|---|---|
| Name: | chrysene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 218-01-9 | |
| InChi Code: | InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 31.3 |
experimental value |
| 29.9 |
Eq2: Main model (Training set) |
| 35.2 |
Model_nA: Additional model with descriptor - number of atoms (Training set) |
| 27.9 |
Model_nC: Additional model with descriptor - number of carbon atoms (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0022432 | US EPA CompTox Dashboard |