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: | 483 | |
|---|---|---|
| Name: | isopentyl hexanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 358 |
experimental value |
| 365.16 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 362.67 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 362.85 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 362.41 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 363.27 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 54.85 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 49.66 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 56.53 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 39.9 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |