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:691
Name:methylcyclohexane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
267.15

experimental value

269.77

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

269.45

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

272.7

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

273.91

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

271.46

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
21

experimental value

24.56

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

35.77

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

34.83

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

26.8

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

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