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: | 704 | |
|---|---|---|
| Name: | propylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304 |
experimental value |
| 307.69 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 305.81 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 305.8 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 305.45 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 306.19 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 52 |
experimental value |
| 38.95 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 44.23 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 45.07 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 39.87 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4074699 | US EPA CompTox Dashboard |