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:229
Name:benzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

Properties

FP: Flash point [K]

ValueSource or prediction
262

experimental value

274.35

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

267.72

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

264.55

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

270.29

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

269.24

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
2

experimental value

-19.63

CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values)

28.04

CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values)

0.68

CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values)

21.21

CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values)

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