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:842
Name:tetradec-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3

Properties

FP: Flash point [K]

ValueSource or prediction
370

experimental value

363.56

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

371.82

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

370.32

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

369.21

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

368.73

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
79

experimental value

79.79

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

78.84

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

75.36

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

55.46

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

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