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:286
Name:3-methylphenol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
368

experimental value

368.43

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

365.29

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

361.78

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

362.68

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

364.54

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
14.52

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

-3.47

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

-2.84

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

43.29

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

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