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: | 304 | |
|---|---|---|
| Name: | di-n-nonyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 489.15 |
experimental value |
| 498.27 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 490.94 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 464.14 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 490.83 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 486.05 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10.81 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 72.93 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 59.84 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 115.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9047966 | US EPA CompTox Dashboard |