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: | 302 | |
|---|---|---|
| Name: | di-n-decyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 505 |
experimental value |
| 503.29 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 489.3 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 487.9 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 493.9 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 493.6 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 13.98 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 65.44 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 53.34 |
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 |
|---|---|
| DTXSID3026512 | US EPA CompTox Dashboard |