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:223
Name:5-methyl-5-(beta-naphthyl)nonane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C20H28/c1-4-6-14-20(3,15-7-5-2)19-13-12-17-10-8-9-11-18(17)16-19/h8-13,16H,4-7,14-15H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
441.45

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

416.86

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

432.38

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

436.84

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

431.88

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
12

experimental value

12.27

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

12.28

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

15.46

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

12.41

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