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: | 253 | |
|---|---|---|
| Name: | octylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 380.15 |
experimental value |
| 367.22 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 370.7 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 377.65 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 378.08 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 373.41 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 32 |
experimental value |
| 42.94 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 44.34 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 44.21 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 39.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2062240 | US EPA CompTox Dashboard |