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: | 521 | |
|---|---|---|
| Name: | methyl 2-methylprop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 284.15 |
experimental value |
| 293.25 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 284.65 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 283.21 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 282.44 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 285.89 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -2.85 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -3.52 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 3.33 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.64 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020844 | US EPA CompTox Dashboard |