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: | 628 | |
|---|---|---|
| Name: | 1,3-dimethyladamantane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 325.15 |
experimental value |
| 351.39 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 322.45 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 346.86 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 318.82 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 334.88 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.7 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 16.84 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 2.47 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.05 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1049439 | US EPA CompTox Dashboard |