UManSysProp

Multiphase system online property prediction

Pure component vapour pressures of organic compounds

Calculate the sub-cooled liquid vapour pressure of organic compounds using group contribution methods. All group contribution techniques parse the entered compound, currently represented by a SMILES string, into specific functional groups according to a SMARTS library. These functional group combinations are then combined with 'interaction' parameters and/or physical parameters to arrive at a given property estimate according to the underlying equations. The methods provided were reivewed by Barley and McFiggans 2010 and O'Meara et al 2015

  • Barley, M. H. and McFiggans, G.: The critical assessment of vapour pressure estimation methods for use in modelling the formation of atmospheric organic aerosol, Atmos. Chem. Phys., 10, 749-767, doi:10.5194/acp-10-749-2010, 2010.
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  • O'Meara, Booth A. M., Barley M. H., Topping D., McFiggans G., An assessment of vapour pressure estimation methods. , Phys Chem Chem Phys. 2014 Sep 28;16(36):19453-69. doi: 10.1039/c4cp00857j.
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    Using the form below you can either upload a text file constaining a list of SMILEs strings or enter each SMILES string individually. To add a new compound simply click on the 'Add' button.