10967/172 - QDB Compounds

QsarDB Repository

Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals. SAR QSAR Environ. Res. 2008, 19, 655–668.

Compound

ID:146
Name:Pinonaldehyde
Description:
Labels:diketones_and_unsaturated_ketones
CAS:2704-78-1
InChi Code:InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3

Properties

pkNO3: Degradation by NO3 radicals as -logkNO3 [log(s molecule/cm3)] i

ValueSource or prediction
13.7

experimental value

14.43

Eq1: Full model (Training set)