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: | 475 | |
|---|---|---|
| Name: | isobutyl octadecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 448.06 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 413.99 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 411.04 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 403.68 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 419.2 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 99.3 |
experimental value |
| 97.23 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 87.27 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 91.86 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 89.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |