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:733
Name:(2Z,4E)-hexa-2,4-diene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+

Properties

FP: Flash point [K]

ValueSource or prediction
266.15

experimental value

249.66

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

259.24

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

250.04

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

268.15

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

256.78

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
25.16

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

19.47

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

5.68

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

21.36

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