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:929
Name:2,2-dimethylbutane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
225

experimental value

234.42

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

243.4

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

243.51

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

243.82

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

241.29

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
24

experimental value

24.78

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

27.54

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

41.98

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

24.74

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

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