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:230
Name:biphenyl
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

Properties

FP: Flash point [K]

ValueSource or prediction
386

experimental value

381.45

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

392.21

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

376.45

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

378.59

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

382.17

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
21

experimental value

5.75

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

2.97

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

-1.54

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

10.99

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

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