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:493
Name:methyl (11E)-octadec-11-enoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+

Properties

FP: Flash point [K]

ValueSource or prediction
335.15

experimental value

394.06

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

387.93

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

387.32

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

382.94

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

388.06

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
55.78

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

65.71

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

60.79

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

63.19

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