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:45
Name:4-methylpentan-2-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
314

experimental value

304.6

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

310.32

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

319.32

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

316.4

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

312.66

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
13.53

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

42.11

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

23.24

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

25.36

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

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