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: | 25 | |
|---|---|---|
| Name: | 2,2-bis(hydroxymethyl)propane-1,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 533.15 |
experimental value |
| 465.38 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 462.81 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 475.21 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 477.73 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 470.29 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.02 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 0.75 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -37 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 88.47 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2026943 | US EPA CompTox Dashboard |