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: | 558 | |
|---|---|---|
| Name: | octyl dodecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H40O2/c1-3-5-7-9-11-12-13-14-16-18-20(21)22-19-17-15-10-8-6-4-2/h3-19H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 447.91 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 411.39 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 416.84 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 407.13 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 420.82 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 84 |
experimental value |
| 85.13 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 80.21 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 82.72 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 88.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7063764 | US EPA CompTox Dashboard |