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]
| Value | Source 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
| Value | Source 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) |