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:837
Name:octa-1,7-diene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2

Properties

FP: Flash point [K]

ValueSource or prediction
282

experimental value

282.31

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

274.63

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

290.36

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

273.45

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

280.19

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
27

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

28.64

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

26.97

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

1.73

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

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