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: | 258 | |
|---|---|---|
| Name: | pentylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 338.15 |
experimental value |
| 335.88 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 334.41 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 341.42 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 336.74 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 337.11 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 18.59 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 24.84 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 25.58 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 11.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6022054 | US EPA CompTox Dashboard |