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:402
Name:dioctyl hexanedioate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
451.75

experimental value

435.34

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

449.96

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

435.04

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

447.87

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

442.06

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
51.27

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

72.8

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

77.75

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

6.7

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

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