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:35
Name:3-methylbutan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
316

experimental value

320.61

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

309.23

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

321.45

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

309.4

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

315.17

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
13.2

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

47.96

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

45.89

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

24.43

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

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