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: | 376 | |
|---|---|---|
| Name: | butyl prop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 312 |
experimental value |
| 314.98 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 313.17 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 309.89 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 312.01 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 312.52 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 3.52 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 4.94 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 14.1 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.75 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024676 | US EPA CompTox Dashboard |