Database of properties of aqueous organic compounds


This database has been developed as a part of the project on thermodynamic properties of aqueous non-electrolytes over a wide range of temperatures and pressures.
The properties of organic compounds in aqueous solution presented in the database are the result of the current research and are supported by a series of recent publications.
We make every effort in keeping the database thoroughly up to date on properties and literature references.
The database is freely accessible on the internet.

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General contribution, support, ideas and discussion: A. V. Plyasunov, E. L. Shock
Data evaluation: A. V. Plyasunov
Design and development: N. V. Plyasunova
Data entry: Yen Ngeou, Joel Dickinson, N. V. Plyasunova



What is in the Database?


  • Compounds grouped by classes:

    Normal alkanes, branched alkanes, alkenes and dienes, alkynes and dyines, alkylbenzenes, cycloalkanes, cycloalkenes, 1-alcohols, isomeric aliphatic alcohols, unsaturated alcohols, cyclic alcohols, ketones, ethers, esters, monoterpenes, inorganic gases, miscellaneous compounds.

    More classes will be added …







  • Properties :

    Pure phase:

    Physical properties (Critical temperature, pressure and volume, melting temperature, normal boiling point temperature, dipole moment, acentric factor, radius of gyration)
    Thermodynamic properties (Standard thermodynamic properties of vaporization, standard thermodynamic properties of formation in the stable state, standard thermodynamic properties of formation in the ideal gas state)
    Vapor pressure
    Second virial coefficient
    Ideal gas heat capacity

    Solute in aqueous solution:

    Standard thermodynamic functions of hydration
    Standard thermodynamic functions of formation in aqueous solution
    Second cross virial coefficient
    Chemical potential along the vapor-liquid equilibrium curve     (Vapor-liquid distribution constant, fugacity coefficient, Henry’s law constant, apparent Gibbs energy)



How the information can be accessed and used?

  • Access the database at http://webdocs.asu.edu/

  • Browse the database from the tree view on the start page or use the search forms for compound or reference search.

  • View the properties at ambient conditions on a compound’s page; follow the links to the class list, references, and primary experimental data.

  • Calculate the properties at elevated temperatures and pressures using the menus on the compound’s page to access the calculation modules.

  • View the calculated properties in tabular and/or graphic format; follow the links to primary experimental data where available. Export it to MS Excel or a text file, if needed; the images can be saved.