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:399
Name:dihexyl hexanedioate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
464

experimental value

466.17

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

452.95

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

448.05

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

444.98

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

453.04

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
31.42

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

55.22

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

57.63

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

115.5

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

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