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ProCOSMO

ProCOSMO, an intelligent software tool that enables users to estimate the properties of chemical compounds based on their sigma profiles. Users can easily input the compound name, CAS number, or molecular formula to predict a range of properties. This software tool is particularly useful for COSMO-based phase equilibrium predictions, making it a versatile tool for analyzing binary mixtures of organic chemicals and binary mixtures of ionic liquids plus organic chemicals.

ProCOSMO can predict various properties, including vapor pressure, activity coefficient (gamma), vapor-liquid equilibrium (VLE), and solid-liquid equilibrium (SLE).

procosmo interface

Interface of ProCOSMO

ProCOSMO Feature Examples

1. Selecting Database and Compound

  • There are two ways to search for compounds in our database;
    • Search Criteria
      • To choose a compound for further analysis, users can search by entering the CAS number, chemical name, or molecular formula.
    • Search Properties
      • Used for finding compounds based on molecular weight or boiling point, in case users want to specify the range of molecular weight or boiling point for analysis.
procosmo feature

Search Criteria

Search Properties

2. Vapor Pressure Calculation, Gamma Calculation, VLE, and SLE

  • Vapor Pressure Calculation
  • Gamma Calculation
    • Single point – to determine the gamma value for each component at a specified liquid mole fraction and given temperature.
    • Multiple points – to display the gamma and ln gamma values of each component at various liquid mole fractions.
  • VLE
    • Txy – to depict the phase behavior of binary mixtures by plotting temperature (T) against mole fraction (x) at a specified pressure.
    • Pxy – to depict the phase behavior of binary mixtures by plotting pressure (P) against mole fraction (x) at a specified temperature.
  • SLE
    • Ideal – to demonstrate the solubility behavior of a solute in a solvent, under the assumption that gamma equals 1.
    • Non-Ideal – to demonstrate the solubility behavior of a solute in a solvent, where gamma represents the actual value.

Interested in our software? Please contact us for more information.

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