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:442
Name:ethyl nonanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
367.15

experimental value

368.92

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

368.12

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

368

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

371.05

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

369.02

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
43.42

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

43.52

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

42.51

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

43.44

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

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