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:150
Name:trans-Ocimene
Description:
Labels:alkenes
CAS:3779-61-1
InChi Code:InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

Properties

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

ValueSource or prediction
10.66

experimental value

10.84

Eq1: Full model (Training set)