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: | 948 | |
|---|---|---|
| Name: | 2,2,4,4,6,8,8-heptamethylnonane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 368.15 |
experimental value |
| 359.2 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 371.12 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 374.73 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 374.01 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 369.75 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 11.58 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.97 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -11.15 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7052101 | US EPA CompTox Dashboard |