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: | 249 | |
|---|---|---|
| Name: | n-undecylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 417 |
experimental value |
| 398.62 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 402.41 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 403.69 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 413.93 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 404.66 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 62.33 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 61.38 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 57.91 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 44.55 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3029281 | US EPA CompTox Dashboard |