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:1102
Name:5-methylnonane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-4-6-8-10(3)9-7-5-2/h10H,4-9H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
312

experimental value

310.04

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

312.21

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

314.46

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

313.12

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

312.46

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
42.03

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

40.91

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

46.75

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

50.86

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

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