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: | 477 | |
|---|---|---|
| Name: | isobutyl propanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 320 |
experimental value |
| 323.8 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 305.85 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 305.53 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 305.28 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 310.11 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 46.79 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 41.17 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 48.59 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 43.38 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8060240 | US EPA CompTox Dashboard |