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


Computer Chemistry Consultancy has developed a number of software products for the chemical and pharmaceutical industry.

These products have the following characteristics :

  • The products are web-enabled. This means that the end-user only needs a web-browser.
  • Ease of installation: as the products are web-enabled, they are deployed on the server, and no installation at individual workplaces is necessary.
  • Simple licensing: You only pay per webserver installation, independently on how many end-users there are.
  • Ideal for the intranet and extranet: the license is valid for your intranet and extranet. The products are made so that the amount of traffic between server and end-user is as limited as possible. This prevents congestion of your intranet.
  • Although our products are ready to use, unlike at many software companies, they are not of the kind "take it or leave it". This means that we are happy to adapt each of these products to the individual wishes of your company. Ask us for a quote !
Remark: These products are also available as standalone applications. This is useful when there is only 1 user, or when a company web server is not available, or when its use is not desired.

Our products are:

Hoy Solubility Parameter Calculation with solvent data base

Solvent Mixer Application

Vapor pressure calculation using database of Antoine coefficients

Hoy Solubility Parameter Calculation with solvent data base

The Hoy Solubility Parameter method is one of the best and the fastest methods to predict whether an organic material is compatible with another organic material (solvent, polymer, ...).

Just add the chemical groups that are present in your molecule

Our Hoy application enables a very fast calculation of the three-dimensional Hoy Solubility Parameters (δ-parameters). Just click on the chemical groups that are present in your molecule, or use the molecule sketcher (the molecule is then broken down into Hoy groups) and the δ-parameters are immediately calculated.
The database that comes with the application contains over 750 materials and allows an immediate prediction of the best solvents for your compound.

The Hoy Solubility Parameter Calculation application is extremely useful for R&D in coatings and resins, polymer additives, pharmaceuticals, and organic chemistry.
The Hoy Solubility Paramater Calculation application can save your company many man-years of R&D, as it enables to predict whether an envisaged molecule is compatible with (or soluble in) any other organic material, even before you have synthesized it !!!

The Hoy Solubility Parameter Calculation is extremely price-favourable, as we deliver it as a web application: you only pay once for the implementation on a web server, even if this makes the application available to all R&D coworkers on your company's intranet.

For single usage, the application can also be delivered as a standalone application

More about the Hoy application ...

Adaptions for your company / your purposes

Solvent Mixer Application

The Solvent Mixer application calculates which compound in a mixture is likely to be non-compatible The Solvent Mixer application is an application to calculate the average solubility parameters of a mixture of materials, and to find out which of the components is likely to be incompatible with the remaining of the mixture. The application comes with a dataset of over 700 solvents and materials with 3-dimensional Hoy or Hansen solubility parameters

More about the Solvent Mixer application ...

Vapor pressure calculation using database of Antoine coefficients

The use of Antoine coefficients is very general for the calculation of vapor pressures as function of temperature.

This application contains an extensible and searchable database of Antoine coefficients of more than 700 materials. Also provisions are made for accessing the user's own, local database (on his own PC). Searching can be done using part of the chemical formula and/or part of the chemical name of the compound.
Results are shown as zoomable plots and if a temperature is given, as a number. If the calculated vapor pressure is out of the range of the validity of the Antoine-equation (i.e. extrapolation), a warning is given.

More information ...

Computer Chemistry Consultancy, April 2002