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:1073
Name:4-methyloctane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
295

experimental value

295.2

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

296.47

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

297.99

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

295.88

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

296.38

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
38.71

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

36.78

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

46.02

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

45.55

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