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:384
Name:decyl ethanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
378

experimental value

384

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

378.78

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

382.26

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

380.89

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

381.48

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
62

experimental value

48.34

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

49.07

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

49.71

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

44.18

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

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