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:527
Name:methyl eicosanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
386.15

experimental value

395.66

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

410.03

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

403.11

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

405.7

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

403.63

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
100

experimental value

89.42

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

89.02

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

90.95

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

92.18

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