EVAPORATION : a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions

  title={EVAPORATION : a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions},
  author={Steven Compernolle and Ken Ceulemans and J Meuller},
We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressurep0 of organic molecules that requires only molecular structure as input. The method is applicable to zero-, monoand polyfunctional molecules. A simple formula to describe log10p 0(T ) is employed, that takes into account both a wide temperature dependence and the non-additivity of… CONTINUE READING
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