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: | 160 | |
|---|---|---|
| Name: | 1-methyl-3-(propan-2-yl)benzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 323 |
experimental value |
| 326.55 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 321.78 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 323.48 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 322.34 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 323.54 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 2.27 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.24 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 6.74 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 10.24 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2060206 | US EPA CompTox Dashboard |