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: | 572 | |
|---|---|---|
| Name: | pentyl ethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 312.15 |
experimental value |
| 319.08 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 313.93 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 314.2 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 316.1 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 315.83 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.19 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 14.96 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 22.46 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 39.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027263 | US EPA CompTox Dashboard |