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:835
Name:nona-1,8-diene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2

Properties

FP: Flash point [K]

ValueSource or prediction
299

experimental value

293.35

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

292.69

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

305.74

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

289.52

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

295.33

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
33.76

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

36.81

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

37.12

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

11.74

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

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