Boiling points

Study conducted by Antoine Hervier

The article Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure Property Relationship, published by the university of Florida on its webseite, presents a QSPR method for predicting boiling points at 1 atm, using such descriptors as the gravitation index, or the surface of possible hydrogen bond acceptors in the molecule. The method is trained on a very diverse set of over 600 compounds, leading to an overall standard deviation of 15.5 K.

• COSMOtherm was used to predict the boiling points for the compounds of the set that were included in the database (about 80 % of them), with different levels of quantum calculations, first using the TZVP database, and then the SVP database. These results are shown on the next page.
• The following page shows the importance of the gas phase energy value for the accurate prediction of a boiling point.
• Finally, the last page describes how COSMOtherm, in the case of some compounds, uses different conformers of the same molecule to better describe its behavior.

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