Issue of inconsistent boiling points for non-library components

The issue of inconsistent boiling points for non-library components can be caused by various factors. When using the NRTL equation, if the binary interaction parameter is based on estimates rather than experimental data, its accuracy may be low. The estimated parameters may not accurately reflect the actual intermolecular forces, resulting in a deviation between the calculated boiling point and the actual boiling point. On the other hand, the boiling point data for TMDD may be more accurate, or its molecular properties may fit the estimation models better, thus showing better consistency. To address such problems, the following methods can be considered: 1. It may be necessary to reevaluate and adjust the interaction parameters in the NRTL model, attempting to use more experimental data to determine these parameters rather than relying solely on estimates. 2. Check whether the properties of the input components are correct, such as molecular weight and critical temperature, and ensure that all relevant parameters are as accurate as possible. 3. Compare the prediction results of other thermodynamic models (such as UNIFAC, Wilson, etc.) to see if similar problems exist; verifying with multiple models can enhance the reliability of the results. In summary, for the treatment of non-library components, especially in the absence of sufficient experimental data, selecting and adjusting appropriate models and their parameters is crucial. .