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: | 307 | |
|---|---|---|
| Name: | diisodecyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 505.37 |
experimental value |
| 496.88 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 503.57 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 465.9 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 486.34 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 488.17 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 31.58 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.55 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 63.29 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 115.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |