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: | 392 | |
|---|---|---|
| Name: | dibutyl decanedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 451.15 |
experimental value |
| 428.76 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 452.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 440.01 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 444.98 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 441.68 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 31.42 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 47.72 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 49.41 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 115.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1041847 | US EPA CompTox Dashboard |