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:796
Name:3-methylbut-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
217

experimental value

231.28

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

216.09

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

228.99

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

225.04

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

225.35

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
20.16

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

17.53

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

16.31

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

14.22

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

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