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:651
Name:4-methyl-4-decalylheptane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C18H34/c1-4-13-18(3,14-5-2)17-12-8-10-15-9-6-7-11-16(15)17/h15-17H,4-14H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
472.33

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

408.29

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

418.08

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

414.67

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

428.35

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
21

experimental value

20.83

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

20.81

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

21.56

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

31.36

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