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:951
Name:2,2,4,6,6-pentamethylheptane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

Properties

FP: Flash point [K]

ValueSource or prediction
311

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

328.54

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

327.76

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

327.39

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

323.66

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
9

experimental value

20.13

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

12.66

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

18.65

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

19.99

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

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