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:186
Name:1,3-xylene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
298.15

experimental value

296.94

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

303.31

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

294.29

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

302.98

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

299.38

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
1

experimental value

0.73

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

-1.85

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

1.54

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

-0.18

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

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