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: | 645 | |
|---|---|---|
| Name: | 3-methylidene-6-(propan-2-yl)cyclohex-1-ene | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 322.15 |
experimental value |
| 321.04 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 316.7 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 325.23 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 311.51 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 318.62 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39.62 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 6.35 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 29.88 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| -0.13 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052215 | US EPA CompTox Dashboard |