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:526
Name:methyl dodecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
386.15

experimental value

380.69

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

387.96

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

392.74

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

388.82

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

387.56

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
61

experimental value

53.16

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

60.91

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

59.2

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

56.17

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

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