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: | 366 | |
|---|---|---|
| Name: | butyl 2-methylprop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 322 |
experimental value |
| 326.62 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 320.51 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 318.08 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 323.39 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 322.15 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 1.27 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 8.6 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 19.27 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.71 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4024696 | US EPA CompTox Dashboard |