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: | 303 | |
|---|---|---|
| Name: | di-n-hexyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 466.15 |
experimental value |
| 376.4 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 461.12 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 458.5 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 471 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 441.76 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 1.67 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 34.74 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 22.78 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 84.98 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6025068 | US EPA CompTox Dashboard |