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:454
Name:glycerol triethanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
404.44

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

416.46

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

432.86

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

425.02

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

419.7

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
0

experimental value

8.95

CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values)

5.99

CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values)

2.87

CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values)

6.7

CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values)