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:721
Name:(11E)-(10S,13S)-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-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
348.31

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

446.24

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

409.87

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

429.03

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

408.35

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)

56.31

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

55.59

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

55.55

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