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: | 124 | |
|---|---|---|
| Name: | propane-1,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 352.15 |
experimental value |
| 367.63 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 389.44 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 377.1 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 372.44 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 376.66 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.18 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.7 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -5.98 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 30.48 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8041246 | US EPA CompTox Dashboard |