10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

Compound

ID:23
Name:2-methylpropan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
301

experimental value

294.97

FP_PLS-MD: PLS-MD model for flash point (Training set)

296.32

FP_SVM-GD: SVM-GD model for flash point (Training set)

295.3

FP_NN-MD: NN-MD model for flash point (Training set)

295.77

FP_NN-GD: NN-GD model for flash point (Training set)

295.59

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
10.83

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

47.63

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

42.35

CN_NN-MD: NN-MD model for cetane number (Prediction set)

39.78

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)

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