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:84
Name:hexane-1,2,6-triol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

Properties

FP: Flash point [K]

ValueSource or prediction
471

experimental value

439.29

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

444.22

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

448.68

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

450.94

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

445.79

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
24.02

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

1.53

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

-0.42

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

66.7

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

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