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: | 540 | |
|---|---|---|
| Name: | methyl pent-4-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3H,1,4-5H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 302.15 |
experimental value |
| 302.39 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 297.82 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 309.6 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 297.75 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 301.89 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -2.65 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.58 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 9.31 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.32 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60231373 | US EPA CompTox Dashboard |