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: | 827 | |
|---|---|---|
| Name: | hept-1-yne | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 274.41 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 240.32 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 286.15 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 240.24 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 260.28 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22 |
experimental value |
| 22.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 22.32 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 23.04 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 20.9 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5060857 | US EPA CompTox Dashboard |