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:414
Name:ethyl (2E,4E)-hexa-2,4-dienoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

Properties

FP: Flash point [K]

ValueSource or prediction
342.15

experimental value

348.75

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

343.03

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

331.51

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

333.63

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

339.24

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
9.38

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

8.57

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

9.61

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

47.61

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