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:25
Name:2-Methyl-1,3-butadiene
Description:
Labels:alkenes
CAS:78-79-5
InChi Code:InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

Properties

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

ValueSource or prediction
12.15

experimental value

11.48

Eq1: Full model (Training set)

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