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3. Parameterization techniques
Although the ultimate goal is to describe the properties of mixtures, it is essential to first determine the critical properties of pure compounds. We present two methods for obtaining the constants of pure compounds when experimental values are not available: group contribution methods and the QSPR approach combined with MLR (Multiple Linear Relation ).
3.1 Group contributions
In these methods, the target property of a compound is determined by summing the contribution of the constituent units (atoms, bonds, groups) of the molecule multiplied by their frequency of occurrence. These methods have the immense advantage of estimating properties very quickly, without the need for extensive computing resources. Originally, these methods postulated that elements...
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Parameterization techniques
Quantum mechanics
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