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:728
Name:(2E)-3-heptene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+

Properties

FP: Flash point [K]

ValueSource or prediction
267.15

experimental value

264.02

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

269.72

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

268.28

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

271.16

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

268.3

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
42.49

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

41.76

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

36.26

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

39.87

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