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:155
Name:1-ethyl-4-methylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
309.15

experimental value

307.39

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

315.5

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

306.06

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

314.78

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

310.93

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
4.48

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

4.77

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

8.03

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

7.79

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

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