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:476
Name:isobutyl prop-2-enoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
304.26

experimental value

337.01

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

303.97

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

310.88

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

302.25

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

313.53

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
28.47

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

39.86

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

40.96

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

35.04

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