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:794
Name:3-ethylpent-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C7H14/c1-4-7(5-2)6-3/h4,7H,1,5-6H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
256

experimental value

264.23

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

253.63

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

260.2

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

256.4

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

258.62

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
26.62

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

29.41

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

24.79

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

27.27

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