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:964
Name:2,3,4-trimethylhexane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3

Properties

FP: Flash point [K]

ValueSource or prediction
288

experimental value

292.09

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

287.18

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

291

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

284.63

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

288.72

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
34.67

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

18.4

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

24.41

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

31.45

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