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:1042
Name:3,3,4,4-tetramethylhexane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-7-9(3,4)10(5,6)8-2/h7-8H2,1-6H3

Properties

FP: Flash point [K]

ValueSource or prediction
304

experimental value

295.7

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

302.74

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

297.99

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

300.56

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

299.24

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.59

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

12.43

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

14.99

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

18.38

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

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