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: | 242 | |
|---|---|---|
| Name: | isopropylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304.15 |
experimental value |
| 305.59 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 302.35 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 308.61 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 305.45 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 305.51 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 15 |
experimental value |
| 14.73 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 14.79 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 6.79 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 3.91 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021827 | US EPA CompTox Dashboard |