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: | 1150 | |
|---|---|---|
| Name: | n-nonadecane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 441 |
experimental value |
| 438.51 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 442.8 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 412.06 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 428.55 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 430.48 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 110 |
experimental value |
| 108.43 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 108.62 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 106.85 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 93.37 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9047170 | US EPA CompTox Dashboard |