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: | 1143 | |
|---|---|---|
| Name: | n-decane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 319 |
experimental value |
| 318.79 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 319.2 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 320.44 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 320.85 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 319.82 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 76 |
experimental value |
| 74.15 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 76.07 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 72.66 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 55.91 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024913 | US EPA CompTox Dashboard |