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

The Hoy Solubility Parameter Calculation application: Features and Screenshots

The Hoy application
Features and screenshots

The Hoy application comes with a very user-friendly graphical user interface:
For each chemical group (loaded from an adaptable XML-file), a button with an input field appears on the screen. If such a chemical group is present in your molecule, just click the corresponding button and enter the number of occurences of this group in your molecule. The textfield is idiot-proof (you can only type numbers, including non-integers).
If you want to make corrections for structural features such as rings, conjugation of double bonds, cis/trans etc.., just click on the corresponding buttons and add the number of occurences of these features. Usually however, this is only necessary for fine tuning.

Buttons with input fields for chemical groups

In 95% percent of the cases, it is more easy to just use the Molecule Sketcher. The software then decomposes your sketched molecule into Hoy groups. After that, you can still make corrections or adapations in the main window.

If you have your molecular data from another source (e.g. database) you can enter the molecular structure as the Smiles string representation of the molecular structure. The structure is then automatically decomposed into Hoy groups.

Just click on the 'Calculate' button ... If you know the density of your material, enter this into the 'My Density' field (click the button). This leads to a somewhat better prediction of the solubility parameters. If you do not know the density of your material, the program calculates it from the group contributions.

Radiobuttons to choose between polymers and low molecular weight components The mathematical method for the calculation of the δ-parameters is different for low molecular weight components and for polymers. Therefore you have to choose between both using the radiobuttons.

The Results Panel Click the Calculate button, and the δ-parameters appear in the Result panel. They are given as well in SQRT(cal/cm3) as in SQRT (J/cm3).
The total δ-parameter, as well as its three (perpendicular) components are displayed. Also the density and the molar mass are given.

If you want to obtain more information about the group contributions that were used for the calculation, just click on the 'Show Hoy Contrib.' button and you will obtain a new scrollable frame with a list of all group contributions that were used. Remember that these group contributions come as an XML-file, so that you can easily add, modify or remove chemical groups.

When you have performed a calculation, you can obtain a report by clicking the "Report" button. The report than pops up in a new window. You can either make a print of the report, or save it as a text file, e.g. for incorporation in a Word document.

Choose the number of best solvents ... The real great power of the application comes with the use of the included database, and which is easily extensible. The database contains data of over 750 chemical compounds, mostly solvents and polymers. It allows you to find the best solvents for your material. First enter the number of best solvents that you want to obtain, in the input field, and then click the 'Find Best Solvents' buttons. After a few seconds, a new frame pops up with a table sorted according to the 'distance in 3-dimensional space' between your compound and the compounds from the database.

The compounds in the table can be sorted by any of the properties listed in the table
See the full table, left part... ---- right part ...

The compounds in the table can then be sorted (just click the corresponding column label) according to any of the properties in the table. This allows you e.g. to find a suitable solvent that has a density in the range that you desire.
Remark that we can also interface the application to your own, propriety materials database. If you would like to have this feature, just contact us and we will make you an interesting offer.

Of course you can make a print of the table, just use the "Print" button.

Once the table created, you also get a 3-dimensional plot of the solvents data. You can rotate, zoom and ask information about the plotted points (just by clicking on a plot point), which gives an information box with all the data from the database about that solvent or compound.
Moreover, you can filter the solvents and compounds in the plot using minimum and maximum values of any of the other properties in the database, such as boiling point, vapor pressure etc.. This allows you to select a proper solvent according to your own criteria.

Other features of the application

Tooltips provide additional information As said before, the graphical user interface is extremely user-friendly. For example, when pointing the mouse over a chemical group, extra information about that chemical group is displayed in a so-called tooltip text. This enables you to make decisions about which group to use on the fly, without having to go looking into the documentation of the application.

Furthermore, the graphical user interface is fully customizable. As well the colors of the labels, the background color as the colors of the buttons, can be changed. Also the fonts of the labels and button labels can be changed.
To do so, just right-click in a non-active region, and a new frame will pop up, which allows you to change these features. On clicking 'OK' the changes are then immediately implemented.

The Hoy application
Features and screenshots

Jos Aerts, Computer Chemistry Consultancy, August 2002