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:1075
Name:4-propyldecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C13H28/c1-4-7-8-9-12-13(10-5-2)11-6-3/h13H,4-12H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
353.34

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

356.44

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

361.47

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

360.49

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

357.93

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
39

experimental value

52.68

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

51.32

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

49.89

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

54.25

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

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