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: | 208 | |
|---|---|---|
| Name: | 2,6-dimethylnaphthalene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 371.37 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 376.11 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 367.08 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 375.83 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 372.6 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -13 |
experimental value |
| -12.74 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| -12.38 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| -3.11 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| -12.43 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0029187 | US EPA CompTox Dashboard |