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:129
Name:trans-2-Butene
Description:
Labels:alkenes
CAS:624-64-6
InChi Code:InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

Properties

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

ValueSource or prediction
12.41

experimental value

12.22

Eq1: Full model (Training set)

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