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:757
Name:(8E)-(7R,10R)-dimethylhexadec-8-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C18H36/c1-5-7-9-11-13-17(3)15-16-18(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3/b16-15+/t17-,18-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
377.08

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

403.18

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

400.41

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

398.39

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

394.75

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
43

experimental value

43.26

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

43.18

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

45.78

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

48.82

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