10967/201 - QDB Compounds

QsarDB Repository

Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

Compound

ID:48
Name:n-Pentane
Description:
Labels:
CAS:109-66-0
InChi Code:InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

Properties

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

ValueSource or prediction
16.09

experimental value

15.37

Model: Model for organic pollutants (Validation set)

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