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:175
Name:1,2,3-trimethylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
317.15

experimental value

314.11

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

322.98

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

311.17

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

321.1

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

317.34

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
-1.3

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

-3.62

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

-2

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

6

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

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