10967/183 - QDB Compounds

QsarDB Repository

Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

Compound

ID:359
Name:n-propyl nitrate
Description:SMILES changed to nitrate, was: CCCON(O)O
Labels:
CAS:627-13-4
InChi Code:InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3

Properties

pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ValueSource or prediction
12.14

experimental value

12.02

Eq.(i): Full model, descriptors from DRAGON (Training set)

12.067

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)

12.047

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)

12.106

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)

12.11

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)

12.044

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)

12.103

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)

12.177

Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set)

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