- Partition coefficients
- Solubility of solids, liquids, and gases
- Dissociation constants pKa and pKb
- Vapor pressures and boiling points
- Air-Solvent partition and Henry law constants
- Free energy of solvation and reaction chemistry
- Flash points
- Atmospheric lifetime (OH radical reactivity)
- Adsorption and complex phase partitions via QSPR
With the solvent screening capabilities you can identify the optimum solvent, the best anti-solvent, or even the most selective solvent for extraction or downstream processes. Virtual pre-screening of a large database of solvents can reduce the numner of measurements required and even helps to discover so far unknown candidate compounds.
pKa and pKb dissociation constants of acids and bases in water and in a number of non-aqueous solvents can be predicted quantitatively. Because the BIOVIA COSMOtherm method does not rely on increments or group-parameters, it allows robust pKa and pKb prediction of novel and complex multifunctional compounds.
Reaction mechanisms can be investigated by combining the high level quantum chemical methods of TURBOMOLE with the free energy of solvation prediction of BIOVIA COSMOtherm. Equilibrium constants and even kinetic constants can be predicted in a semi-quantitative way. Selecting the optimal solvent for a reaction is also straightforward with this approach.
Complex partition or phase transition properties that do not directly correspond to thermodynamic equilibrium properties of molecules can be modeled indirectly. Properties such as soil sorption, adsorption to complex matrices like activated carbon, physiological partition, or partly dynamic properties such as viscosity can be described by Quantitative-Structure-Property-Relationship models that use special descriptors provided by BIOVIA COSMOtherm.
Apart from elementary thermodynamic equilibrium properties such as liquid- or air-solvent partition coefficients, liquid, solid, or gaseous solubilities, Henry law constants and vapor pressures, BIOVIA COSMOtherm is able to provide a number of useful pure compound and mixture properties that can be valuable for the agrochemical engineer: pure compound flash points and atmospheric lifetimes (in terms of OH-radical reactivity) can be determined directly.
