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: | 87 | |
|---|---|---|
| Name: | methanol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/CH4O/c1-2/h2H,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 284 |
experimental value |
| 273.13 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 271.43 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 269.57 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 263.36 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 269.37 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 7.17 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| -2.75 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| -25.67 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 16.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021731 | US EPA CompTox Dashboard |