Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria, info@CompChemCons.com |
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The Hoy application comes with a very user-friendly graphical user interface: |
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. |
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.
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. |
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 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. |
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.
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