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: | 485 | |
|---|---|---|
| Name: | isopentyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 314 |
experimental value |
| 332.04 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 302.76 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 317.52 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 303.84 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 314.04 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.07 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 40.89 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 45.99 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.57 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |