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:386
Name:decyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
373

experimental value

384.37

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

374.79

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

377.95

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

376.39

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

378.38

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
66.47

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

45.94

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

47.16

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

43.47

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