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: | 402 | |
|---|---|---|
| Name: | dioctyl hexanedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 451.75 |
experimental value |
| 435.34 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 449.96 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 435.04 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 447.87 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 442.06 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 51.27 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 72.8 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 77.75 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 6.7 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021606 | US EPA CompTox Dashboard |