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: | 27 | |
|---|---|---|
| Name: | 2,2-dimethylpropane-1,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 371.15 |
experimental value |
| 351.51 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 379.25 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 366.26 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 377.57 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 368.65 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.63 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -6.61 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -3.6 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 21.43 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8027036 | US EPA CompTox Dashboard |