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: | ANP | |
|---|---|---|
| Name: | acenaphthene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 83-32-9 | |
| InChi Code: | InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2 |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 18.7 |
experimental value |
| 20.9 |
Eq2: Main model (Training set) |
| 22.9 |
Model_nA: Additional model with descriptor - number of atoms (Training set) |
| 19.9 |
Model_nC: Additional model with descriptor - number of carbon atoms (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021774 | US EPA CompTox Dashboard |