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:496
Name:methyl (13Z)-docos-13-enoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-

Properties

FP: Flash point [K]

ValueSource or prediction
306.15

experimental value

352.05

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

371.7

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

387.82

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

375.75

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

371.83

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
70.7

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

69.54

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

69.13

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

76.92

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

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