10967/118 - QDB Compounds

QsarDB Repository

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:C80C2v1
Name:Fullerene C80 (C2v1)
Description:
Labels:Training
CAS:
InChi Code:

Properties

p_abinitio: Ab initio calculated polarizability [Å^3]

ValueSource or prediction
117.2

experimental value

110.4

Eq2: Main model (Training set)

111.7

Model_nA: Additional model with descriptor - number of atoms (Training set)

109.8

Model_nC: Additional model with descriptor - number of carbon atoms (Training set)