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:811
Name:5-methylhex-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
263

experimental value

266.8

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

253.63

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

265.49

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

256.4

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

260.58

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
26.62

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

52.92

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

39.36

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

30.92

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

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