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:599
Name:sec-butyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
299

experimental value

308.89

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

286.3

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

296.28

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

289.17

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

295.17

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
20.78

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

3.22

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

9.85

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

24.66

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