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:53
Name:1-Butyne
Description:
Labels:alkynes
CAS:107-00-6
InChi Code:InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3

Properties

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

ValueSource or prediction
15.34

experimental value

14.54

Eq1: Full model (Training set)

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