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:747
Name:(4E)-4-butyldodec-4-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C16H32/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h15H,4-14H2,1-3H3/b16-15+

Properties

FP: Flash point [K]

ValueSource or prediction
420.65

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

387.5

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

387.1

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

392.63

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

396.97

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
45

experimental value

45.26

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

45.96

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

50.27

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

43.89

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