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: | 716 | |
|---|---|---|
| Name: | trans-decalin | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 325.15 |
experimental value |
| 332.68 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 318.09 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 326.68 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 319.68 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 324.28 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 35.9 |
experimental value |
| 42.34 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 38.32 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 38.39 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 39.96 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |