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:556
Name:octyl (Z)-octadec-9-enoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h14-15H,3-13,16-25H2,1-2H3/b15-14-

Properties

FP: Flash point [K]

ValueSource or prediction
327.35

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

361.36

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

384.91

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

374.26

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

361.97

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
131

experimental value

83.32

CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values)

78.7

CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values)

79.55

CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values)

91.78

CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values)