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: | 245 | |
|---|---|---|
| Name: | n-dodecylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 414 |
experimental value |
| 408.55 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 412.22 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 409.19 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 424.83 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 413.7 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 68 |
experimental value |
| 66.72 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 65.14 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 61.66 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 50.95 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7026994 | US EPA CompTox Dashboard |