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: | 534 | |
|---|---|---|
| Name: | methyl hexanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 316.15 |
experimental value |
| 318.73 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 313.93 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 315.79 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 316.1 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 316.14 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21 |
experimental value |
| 23.19 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 15.86 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 24.62 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 36.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0047616 | US EPA CompTox Dashboard |