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: | 310 | |
|---|---|---|
| Name: | dioctyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 489 |
experimental value |
| 484.08 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 488.58 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 476.89 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 478.07 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 481.91 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 31.3 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 51.07 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 35.22 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 92.54 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |