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:625
Name:1,2,4-trimethyl-5-hexadecylcyclohexane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C25H50/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-23(3)22(2)20-24(25)4/h22-25H,5-21H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
504.65

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

477.77

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

451.71

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

458.3

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

473.1

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
42

experimental value

42.27

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

42.14

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

44.03

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

51.64

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