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:73
Name:heptan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
346

experimental value

344.4

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

344.84

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

342.01

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

342.92

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

343.54

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
28.75

experimental value

29.75

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

29.86

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

32.49

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

25.92

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

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