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:421
Name:ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-

Properties

FP: Flash point [K]

ValueSource or prediction
389.07

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

330.35

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

363.2

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

339.75

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

355.6

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
26.7

experimental value

24.93

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

26.47

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

28.88

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

39.28

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