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:396
Name:diethyl hexanedioate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
423.8

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

393.27

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

394.9

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

400.3

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

403.07

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
15

experimental value

5.5

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

13.78

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

6.1

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

88.96

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

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