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:843
Name:tridec-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3

Properties

FP: Flash point [K]

ValueSource or prediction
352.15

experimental value

349.69

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

358.56

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

359.5

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

356.42

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

356.05

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
75.07

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

73.75

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

71.64

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

50.06

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

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