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: | 479 | |
|---|---|---|
| Name: | isopentyl butanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 331 |
experimental value |
| 332.84 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 335.69 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 338.32 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 334.77 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 335.4 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 50.66 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 44.93 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 52.66 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 31.96 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3042059 | US EPA CompTox Dashboard |