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: | 301 | |
|---|---|---|
| Name: | di-n-butyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 430.15 |
experimental value |
| 394.17 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 431.93 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 434.24 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 442.54 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 425.73 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -4.37 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 14.69 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 2.85 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 55.74 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021781 | US EPA CompTox Dashboard |