Step |
Considerations |
Constraints |
Remaining Solvents |
1 |
COSMO-RS database |
- |
11957 |
2 |
Solubility at 25 °C |
\(\log S_{R1}>-1\), \(\log S_{R2}>-1\),
\(\log S_{P2}<-1\)
|
2159 |
3 |
Solubility selectivity at 25 °C |
\(\log S_{P2-R1}<-1\ \),
\(\log S_{P2-R2}<-1\)
|
1833 |
4 |
\(\text{Log}S_{P2}\) variation with different temperatures (65 °C,
25 °C) |
\(\log S_{P2}^{65}>-1.5\), ,
\(\log S_{P2}^{65}-\log S_{P2}^{25}>-0.5\)
|
356 |
5 |
Benchmark solvents |
ethanol, DMSO, water |
37 |
6
|
Chemical and physical properties,
commercial availability
|
reactivity, melting point & boiling point, low price
|
1
|