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: | 247 | |
|---|---|---|
| Name: | n-hexylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 353.15 |
experimental value |
| 346.1 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 347.05 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 355.07 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 350.11 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 349.59 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 26 |
experimental value |
| 26.83 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 29.82 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 30.31 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 20.93 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8061476 | US EPA CompTox Dashboard |