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: | 818 | |
|---|---|---|
| Name: | cycloheptene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 267.15 |
experimental value |
| 279.68 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 277.94 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 274.2 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 283.06 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 278.72 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 27.14 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 36.85 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 32.53 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 20.8 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4074560 | US EPA CompTox Dashboard |