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:509
Name:methyl (6E,9E,12Z)-octadeca-6,9,12-trienoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10+,14-13+

Properties

FP: Flash point [K]

ValueSource or prediction
335.15

experimental value

370.93

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

336.96

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

359.1

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

342.09

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

352.28

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
22.98

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

37.92

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

30.36

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

49.46

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