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:296
Name:benzene-1,4-diol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

Properties

FP: Flash point [K]

ValueSource or prediction
438

experimental value

418.36

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

401.8

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

414.78

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

413.76

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

412.18

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.33

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

3.25

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

1.13

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

38.91

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

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