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:335
Name:oxolan-2-one
Description:
Labels:Cyclic, (Oxygenates)
CAS:
InChi Code:InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

Properties

FP: Flash point [K]

ValueSource or prediction
371.48

experimental value

328.73

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

358.47

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

341.47

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

364.97

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

348.4

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
-23.11

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

10.44

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

-10.33

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

21.32

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

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