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:1151
Name:n-nonane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
304

experimental value

302.22

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

303.41

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

304.51

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

303.2

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

303.34

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
72

experimental value

67.75

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

71.61

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

67.8

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

54.49

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

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