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:373
Name:butyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
291

experimental value

320.61

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

294.39

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

303.68

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

296.66

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

303.84

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
20.48

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

3.47

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

14.79

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

26.24

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

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