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:318
Name:xylen-2,6-ol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
346.15

experimental value

350.28

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

369.96

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

357.38

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

372.58

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

362.55

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
17.39

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

-7.46

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

-3.17

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

26.3

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