Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria,

Vapor Pressure Calculations using Antoine coefficients from a database

looking for Antoine coefficients ?

Our tool:

For the Process Technology Department of an important chemical company a tool was developed for the calculation of vapor pressures from Antoine coefficients, using a newly developed database.

Before the start of this project, department members each had their own "database" of data, mostly in the form of Word-documents or Excell-worksheets. So data were scattered and not always consistent.
Coworkers of the department often calculated vapor pressures from these coefficients by hand, which was not only time-consuming, often leading to errors, but also highly inefficient.

Therefore, a department database was set up with consitent data on over 1000 chemical compounds. We then developed a tool that could search the database, plot vapor pressures as function of temperature, vapor pressure at a distinct temperature, and give a warning if the temperature for which a calculation was performed was outside the validity range of the Antoine coefficients.

Input Screen for searching the database with Antoine-coefficients

The user can choose between the department's database, or his own, residing on the hard disc of his computer (in the latter case a FileChooser appears). He can then search on basis of (part of) the name of a compound, and/or (part of) the chemical formula of the compound.

If compounds are found in the database, they are listed in a table. When clicking on a compound in the table (row), the data are immediately transferred to the input graphical interface.

The user now can plot the vapor pressure as function of temperature,

zoom in and out in the plot (the axes thick marks automatically adapt), or he/she can perform a vapor pressure calculation at a specific temperature.

If the temperature for which the calculation was performed is outside the validity range of the Antoine coefficients, a warning is given.

Antoine coefficients

For people looking for Antoine coefficients for their compounds, this is a service we provide on cost basis. We have access to a large number of databases with Antoine coefficients, so we can provide Antoine coefficients for your chemical compounds very fast. Ask us for a quote for this service.

Computer Chemistry Consultancy, April 2001