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: | 544 | |
|---|---|---|
| Name: | methyl tetradecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 392.67 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 401.7 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 407.34 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 400.12 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 400.46 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 72 |
experimental value |
| 62.57 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 71.29 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 68.69 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 58.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5027019 | US EPA CompTox Dashboard |