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:520
Name:methyl 10-undecenoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3

Properties

FP: Flash point [K]

ValueSource or prediction
373.15

experimental value

367.45

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

377.22

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

379.75

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

371.63

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

374.02

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
35.94

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

25.77

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

29.79

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

52.21

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

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