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: | 981 | |
|---|---|---|
| Name: | 2,4,6-trimethylheptane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-8(2)6-10(5)7-9(3)4/h8-10H,6-7H2,1-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304 |
experimental value |
| 300.68 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 302.74 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 308.15 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 300.56 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 303.03 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 41.42 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 29.73 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 39.85 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 35.05 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID30180763 | US EPA CompTox Dashboard |