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: | 469 | |
|---|---|---|
| Name: | isobutyl butanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 330 |
experimental value |
| 323.37 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 320.96 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 319.22 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 320.23 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 320.94 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 48.7 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 44.41 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 49.84 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 31.2 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8047557 | US EPA CompTox Dashboard |