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

Vapor pressure calculations using Antoine coefficients

looking for Antoine coefficients here ?

The application:

Searching in the database This application usually comes as a java applet (web application). This means that you only have to buy a license for one webserver, and then, each coworker in your company can have access to the application simply using a web browser. For those who only need a single user license, we can also deliver the software as a java application.

The applet contains an extensible, searchable database with Antoine coefficients of over 700 compounds. It can however also be configured so that it searches for compounds in already existing, corporate databases. The applet can however also search in a local user's database, e.g. which resides on the hard disc of the user's PC (*).

Searching in one of the databases can be done on basis of part of the chemical compound name and/or on part of the chemical formula. All the compounds that match the search are listed in a separate table. Clicking on a row in the table transfers the data to the applet so that calculations can be performed.

All compounds that give a match are listed in a separate table

Plot of vapor pressure versus temperature Clicking on the "Plot" button gives a zoomable plot of vapor pressure versus temperature in a separate window

If a temperature is given, the vapor pressure can be calculated directly from the Antoine coefficients. If the temperature is out of the range of the validity of the Antoine equation for the specific material (extrapolation), a warning is given. Calculation of the vapor pressure for a specific temperature


A. Web version (suitable for deployment on your company's intranet)

The basic applet, together with the extensible database of over 700 compounds comes at a price of €1500 (US$1950). The license allows you to deploy the applet and database on a webserver(*), without limitation at all for the number of users. This essentially means that the applet can be used corporation wide.
For interfacing with already existing corporate databases, ask us for an offer.

(*) Note: Only in the case of an intranet.

B. Single PC version

If you need the application for just one user, you can purchase a single-user license at the price of €800 (US$1040).

The functionality is identical to that of the web server version, but you cannot deploy the application on a web server. The license than allows you to install the software on a single PC or workstation.

Antoine coefficients

For people looking for Antoine coefficients for their compounds here, 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.

Jos Aerts, Computer Chemistry Consultancy, July 2002