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:38
Name:2-Methylbutanal
Description:
Labels:aldehydes
CAS:96-17-3
InChi Code:InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

Properties

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

ValueSource or prediction
13.57

experimental value

14.34

Eq1: Full model (Training set)

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