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:755
Name:(6E)-2,6,7-trimethyltridec-2,6-diene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C16H30/c1-6-7-8-9-12-15(4)16(5)13-10-11-14(2)3/h11H,6-10,12-13H2,1-5H3/b16-15+

Properties

FP: Flash point [K]

ValueSource or prediction
396.28

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

344.56

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

384.84

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

377.77

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

375.86

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
24

experimental value

24.26

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

23.72

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

27.55

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

33.96

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