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: | 306 | |
|---|---|---|
| Name: | diisobutyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 434.15 |
experimental value |
| 441.38 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 432.32 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 433.28 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 427.46 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 433.62 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 28.82 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.34 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 56.45 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 56.57 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9022522 | US EPA CompTox Dashboard |