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: | 308 | |
|---|---|---|
| Name: | dimethyl isophthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 411.15 |
experimental value |
| 400.96 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 412.94 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 413.76 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 398.53 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 406.55 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -8.97 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 7.74 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -12.31 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 20.22 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8027402 | US EPA CompTox Dashboard |