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:1045
Name:3,4-dimethylhexane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
277

experimental value

273.98

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

274.77

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

276.65

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

273.27

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

274.67

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
25.15

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

25.55

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

29.53

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

32.96

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