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:1021
Name:3-ethylpentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
261

experimental value

263.37

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

263.33

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

261.8

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

262.62

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

262.78

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
32.54

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

30.84

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

30.89

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

28.34

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

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