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:76
Name:n-Octane
Description:
Labels:alkanes
CAS:111-65-9
InChi Code:InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Properties

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

ValueSource or prediction
15.72

experimental value

15.27

Eq1: Full model (Training set)

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