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: | 701 | |
|---|---|---|
| Name: | pentylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 339 |
experimental value |
| 342.93 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 340.22 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 335.91 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 338.19 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 339.32 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 53.33 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 54.25 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 52.74 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 49.11 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2063399 | US EPA CompTox Dashboard |