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:522
Name:methyl 2-methylpropanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
276.15

experimental value

292.94

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

276.24

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

278.74

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

275.55

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

280.87

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
42.99

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

3.39

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

9.14

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

24.58

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

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