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:425
Name:ethyl 2-hydroxypropanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
319

experimental value

350.37

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

320.8

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

345.3

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

333.94

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

337.6

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
16.88

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

0.24

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

5.24

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

5.29

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

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