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:734
Name:(2Z)-3-methylpent-2-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4-

Properties

FP: Flash point [K]

ValueSource or prediction
245

experimental value

243.84

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

250.55

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

242.9

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

257.22

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

248.63

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
32

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

28.8

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

29.82

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

25.13

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