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:358
Name:2,3-di(tetradecanoyloxy)propyl tetradecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
920.98

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

388.85

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

425.03

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

490.18

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

556.27

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
100

experimental value

99.72

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

96.5

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

97.54

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

100

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