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:85
Name:hexane-1,6-diol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

Properties

FP: Flash point [K]

ValueSource or prediction
420.15

experimental value

407.85

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

408.42

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

398.05

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

399.38

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

403.43

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
24.43

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

1.75

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

4.19

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

30.12

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

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