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:600
Name:sec-butyl octadecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C22H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h21H,4-20H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
442.18

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

413.99

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

434.45

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

403.68

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

423.58

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
97.5

experimental value

97.23

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

97.22

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

95.92

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

92

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