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:15
Name:2-methylbutan-2-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
294

experimental value

283.87

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

303.2

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

302.29

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

306.08

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

298.86

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
20.21

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

4.37

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

9.53

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

36.96

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

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