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 could...
Exclusive to subscribers. 97% yet to be discovered!
Already subscribed? Log in!
Parameterization techniques
Quantum mechanics
Bibliography
References
Exclusive to subscribers. 97% yet to be discovered!
Already subscribed? Log in!
Article included in this offer
"Physics and chemistry"
(
204 articles
)
Updated and enriched with articles validated by our scientific committees
A set of exclusive tools to complement the resources
