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:189
Name:1,3,5-trimethylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
317.55

experimental value

309.97

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

322.98

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

303.79

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

321.1

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

314.46

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
-1.3

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

-2.87

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

-1.1

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

7.98

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

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