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:523
Name:methyl but-3-enoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3

Properties

FP: Flash point [K]

ValueSource or prediction
293.15

experimental value

288.54

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

282.65

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

298.02

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

283.47

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

288.17

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
-8.36

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

5.35

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

5.48

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

41.29

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

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