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: | 619 | |
|---|---|---|
| Name: | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 319.15 |
experimental value |
| 315.95 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 322.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 319.71 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 322.58 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 320.15 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 28.93 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 9.85 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 32.51 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 8.79 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9041237 | US EPA CompTox Dashboard |