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: | 602 | |
|---|---|---|
| Name: | tert-butyl butanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O2/c1-5-6-7(9)10-8(2,3)4/h5-6H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 320 |
experimental value |
| 290.25 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 317.26 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 308.24 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 315.24 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 307.75 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 14.04 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 21.34 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 33.36 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 41.65 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40177649 | US EPA CompTox Dashboard |