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: | 1149 | |
|---|---|---|
| Name: | n-hexane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 251.5 |
experimental value |
| 248.54 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 253.3 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 248.26 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 252.69 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 250.7 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 44 |
experimental value |
| 46.77 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 41.01 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 44.91 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 28.36 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021917 | US EPA CompTox Dashboard |