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: | 1032 | |
|---|---|---|
| Name: | 3-methylhexane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 269 |
experimental value |
| 262.54 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 263.33 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 263.09 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 262.62 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 262.9 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 32.54 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24.18 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 40.19 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 32.35 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3044334 | US EPA CompTox Dashboard |