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:610
Name:undecyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
385

experimental value

391.71

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

384.33

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

385.22

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

386.88

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

387.04

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
72.47

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

52.84

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

53.38

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

48.38

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