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:846
Name:(10R,13S)-dimethyldocosane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C24H50/c1-5-7-9-11-13-15-17-19-23(3)21-22-24(4)20-18-16-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3/t23-,24+

Properties

FP: Flash point [K]

ValueSource or prediction
521.73

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

475.64

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

428.83

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

450.64

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

469.21

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)

56.34

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

60.32

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

57.55

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