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: | 1101 | |
|---|---|---|
| Name: | 5-butylnonane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H28/c1-4-7-10-13(11-8-5-2)12-9-6-3/h13H,4-12H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 340.61 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 356.44 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 361.12 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 360.49 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 354.66 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 53 |
experimental value |
| 52.68 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 49.79 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 49.51 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 54.13 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID10306287 | US EPA CompTox Dashboard |