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:361
Name:allylidene diethanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
355.37

experimental value

331.92

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

365.87

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

373.78

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

361.94

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

358.38

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
20.15

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

5.45

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

-8.64

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

29.85

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