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: | NPTH | |
|---|---|---|
| Name: | naphthalene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 91-20-3 | |
| InChi Code: | InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H |
Properties
p_abinitio: Ab initio calculated polarizability [Å^3]
| Value | Source or prediction |
|---|---|
| 15.6 |
experimental value |
| 17.4 |
Eq2: Main model (Validation set) |
| 16.8 |
Model_nA: Additional model with descriptor - number of atoms (Validation set) |
| 17.3 |
Model_nC: Additional model with descriptor - number of carbon atoms (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020913 | US EPA CompTox Dashboard |