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:725
Name:(2E,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

250.22

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

259.24

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

249.06

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

268.15

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

256.67

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
25.16

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

18.99

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

10.59

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

21.22

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

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