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: | 323 | |
|---|---|---|
| Name: | 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 367.15 |
experimental value |
| 353.49 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 373.11 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 362.88 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 377.28 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 366.69 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.12 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.95 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 17.61 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 39.79 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5026625 | US EPA CompTox Dashboard |