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:467
Name:isobutyl 2-methylpropanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
311.15

experimental value

317.68

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

313.74

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

319.8

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

310.5

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

315.43

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
61.78

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

40.2

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

33.61

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

36.66

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

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