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:722
Name:(11Z)-(10R,13R)-dimethyldoeicos-11-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C24H48/c1-5-7-9-11-13-15-17-19-23(3)21-22-24(4)20-18-16-14-12-10-8-6-2/h21-24H,5-20H2,1-4H3/b22-21-/t23-,24-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
434.91

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

446.24

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

413.12

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

429.03

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

430.81

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
56

experimental value

55.74

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

55.63

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

53.73

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

55.71

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