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:636
Name:2-methyl-2-decalyldecane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C21H40/c1-4-5-6-7-8-11-17-21(2,3)20-16-12-14-18-13-9-10-15-19(18)20/h18-20H,4-17H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
485.4

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

426.54

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

438.41

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

443.5

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

448.47

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
37

experimental value

16.96

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

26.72

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

31.52

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

40.68

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