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:753
Name:(4Z)-oct-4-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-

Properties

FP: Flash point [K]

ValueSource or prediction
290

experimental value

275.41

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

288.18

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

288.4

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

287.12

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

284.78

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
46.98

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

41.29

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

34.47

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

42.78

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

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