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: | 365 | |
|---|---|---|
| Name: | butyl (9Z)-octadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 328.79 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 375.87 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 387.91 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 377.2 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 367.44 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 60.7 |
experimental value |
| 66.65 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 64.42 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 65.56 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 60.37 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7027099 | US EPA CompTox Dashboard |