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:190
Name:1,4-diethylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
329.15

experimental value

326.76

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

327.83

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

321.25

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

326.93

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

325.69

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
8.73

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

10.38

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

10.79

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

13.52

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

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