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:941
Name:2,2,3,3-tetramethylpentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3

Properties

FP: Flash point [K]

ValueSource or prediction
289

experimental value

279.32

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

287.18

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

282.61

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

284.63

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

283.43

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
20.93

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

17.39

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

21.83

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

18.8

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

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