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:944
Name:2,2,4-trimethylhexane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

Properties

FP: Flash point [K]

ValueSource or prediction
288

experimental value

282.13

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

288.93

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

288.61

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

286.94

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

286.65

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.74

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

28.85

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

50.2

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

26.76

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