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:629
Name:1,3,5-trimethylcyclohexane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
297.54

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

294.31

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

303.27

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

289.78

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

296.22

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
30.5

experimental value

30.23

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

30.24

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

26.75

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

33.37

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