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:338
Name:(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

Properties

FP: Flash point [K]

ValueSource or prediction
383.46

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

356.24

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

402.59

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

366.1

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

377.1

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
20.4

experimental value

20.67

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

20.29

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

21.06

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

39.37

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

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