Documentation
1. Starting point
ChemToolBox is a user-friendly freeware which is mainly based on a navigation by clicks. When ChemToolBox is started, classical menus are displayed (File, Data, Tools, etc.) at the top of the ChemToolBox window as well as big icons which represent the modules you can open (Solvents, Solutions, Elements, etc.).
Thus, you can choose to select a module either by classical menus or by using those big icons.
Once the desired module is selected, the associated data are diplayed in the main window. The settings and the way those data are displayed are specific to each module. Depending on the selected module, multiple tables, tables with tabs, scrolling lists or even schemes may be displayed.
2. Modules
Here is the detailed content of each ChemToolBox module.
2.1 Solvents. For more than 150 usual solvents are gathered the following properties: molar mass, volumic mass, melting point, boiling point, refractive index, CAS number, chemical structure, solubility in water, non-miscibility, relative miscibility, 1H and 13C NMR, mass spectrometry, drying agents and cooling mixtures.
2.2 Solutions. This important module provides pKa of more than 140 acid/base couples, oxydo-reduction equations and associated potentials of more than 540 RedoX couples, pH areas of numerous colored indicators (acid/base and fluorescence), solubility products of 90 salts, formation constants of 160 complexes, andas well as emission and excitation wavelengths of several hundreds of fluorochroms.
2.3 Elements. For all elements all the periodic table, ChemToolBox gain you access to the following data : picture, symbol, atomic number, atomic mass, oxydation number, family, state, crystal structure, melting point, boiling point, density, electronegativity, first ionization potential, covalent/metalic/Van der Waals radius, electronic configuration, radioactive isotopes (atomic number, decomposition mode(s), half-life time).
2.4 Biochemistry. ChemToolBox also has a module related to Biochemistry: natural and synthetic amino acids (code, formula, molar mass, melting point, pKa, pKb, pKc, point isoelectric point, solubility), nitrogen bases (formula, molar mass, pKa, solubility), carbohydrates (symbol, systematic name), fatty acids (systematic name, formula, molar mass, melting point, solubility), SDS-PAGE (separation domain, protein standards, stock solutions, resolving gels, stacking gels, stainning), genetic code.
2.5 Spectroscopy. This very useful module gives the 1H and 13C NMR chemical shifts of several thousands of organic molecules (from the scientific literature) classified by functionnal groups. Besides, it also contains IR spectroscopy data on charts of in a table of values.
2.6 Calculations. This is an essential module for your everyday life in the lab. It deals with SI units et derivatives (space/time, mecanical, temperature/heat, electromagnetism, molecular physics, radiations), constants (universal, electromagnetic, atomic/nuclear, physico-chemical, mathematical), useful calculations (amount of substance, concentration, volumic mass, dilution, massic/molar fraction, temperature/pressure) and units conversion (length, surface, volume, mass, temperature, pressure, energy, radioactivity).
The detailed description of ChemToolBox menus is gathered in the following table.
| File |
Export: allows data contained in ChemToolBox to be exported in HTML. Quit (CTRL+Q): allows the ChemToolBox program to be quit. |
| Data | Solvents: allows data contained in the Solvents module to be displayed (a sub-menu give directly access to Properties, Miscibility and Polarity, NMR, etc.). Solutions: allows data contained in the Solutions module to be displayed. Elements: allows data contained in the Elements module to be displayed. Biochemistry: allows data contained in the Biochemistry module to be displayed. Spectroscopy: allows data contained in the Spectroscopy module to be displayed (a sub-menu give directly access to 1H NMR, 13C NMR and IR data). |
| Tools | Calculations: allows data contained in the Calculations module to be exported in HTML. References: allows the References module containing all the references used to build the ChemToolBox database to be displayed. Find (CTRL+F): allows the search bar to be displayed. Options: allows the Options window of ChemToolBox to be displayed. |
| ? | Help (F1): allows the Help file of ChemToolBox to be displayed. Donate: allows generous users to make a donation in order to support the development of ChemToolBox. Website: allows to gain access to the ChemToolBox website. About: allows the information about ChemToolBox to be displayed. |
4. Search
ChemToolBox has a data search function which can be activated by clicking on Find in the Tools menu (or by using the CTRL+F shortcut). The search bar appears at the bottom of the ChemToolBow window.
This function is only available when the volume of data is important. The following table shows the availability of the search function depending on the selected module.
| Solvents | Properties of solvents Mass spectrometry (e/m, intensity) |
| Solutions | Not available |
| Elements | Elements |
| Biochemistry | Not available |
| Spectroscopy | Not available |
| Calculations | Not available |
5. Export
ChemToolBox has an export function for data. This function allows all data contained in ChemToolBox to be exported in HTML.
To do so, juste select the module (Solvents, Solutions, Biochemistry, etc.) which contains the data you want to export. Note that for the Solvent module, you alos have to select the tab which contains the data you want to export (Properties, Miscibilite and Polarity, NMR, etc.). Then, click on Export in the File menu and indicate the location where you want the HTML file to be created. Click on OK to validate the export.
ChemToolBox allows default and optional data to be exported. Export settings can be made in the Options menu.
6. Options
Settings of ChemToolBox can be adjusted by means of the Options menu. To do so, click on Options in the Tools menu. A new window appears and give you access to all the options gathered in different categories.
6.1 General
These options allow general parameters of ChemToolBox to be adjusted.
| Display | Tip of the day: allows tip of the day to be displayed each time ChemToolBox starts. Help ballon tips: allows help ballon tips to be displayed during the use of ChemToolBox. Tables gridelines: allows gridelines to be displayed in all tables of ChemToolBox. Selected module on startup: allows a module to be displayed on startup. Structure of solvents and amino acids: allows structure of solvents and amino acids to be displayed upon double-clicking (Solvent and Biochemistry modules). Picture of elements: allows picture of element to be displayed when selected (Elements module). Zoom-in on the picture of elements: allow to enlarge the picture of elements upon clicking (Element module). IR graduation: allow IR charts graduation to be displayed in frequency or wavelength (Spectroscopy module). |
| Parameters | Minimize the application in the SysTray: when minimizing the ChemtoolBox window, this option allows to let the application active in the SysTray (bottom-right taskbar of Windows) by displaying the ChemToolBox icon. Activate the SysTray ballon tip: allows an information window to be displayed to be displayed when ChemToolBox is minimized in the SysTray. Style of menus: allows the style of the ChemToolBox menus to be changed (theme of Windows Vista, XP, Office 2007, etc.). |
6.2 Export
This category allows the export mode and the nature of the data to be exported in HTML.
In addition to the choice of the display settings in HTML, ChemToolBox allows default and optional data to be exported. Export of optional data (indicated by an asterisk) can be performed by ticking associated boxes and by clicking on OK to validate the choice.
| Solvants | Properties (molar mass, volumic mass, boiling point, etc.) Chemical structure* Miscibility and polarity Relative polarities* 1H and 13C NMR Drying agents Cooling mixtures |
| Solutions | Couples (acid/base et RedOx) Colored indicators (acid/base and fluorescence) Constant (complexes formation and salts solubility) Fluorochroms* |
| Elements | Properties of elements Picture of elements* Radioactive isotopes* |
| Biochimie | Biomolecules (properties of amino acids, nitrogen bases, etc.) SDS-PAGE* Genetic code* |
| Spectroscopie | IR (table) |
| Calculs | SI units and derivatives Constants |
6.3 Database
This category allows the ChemToolBox database properties to be displayed as well as security parameters to be changed.
| Properties | Database path: displays the path of the ChemToolBox database. File size: displays the size of the database file. Modification date: displays the modification date of the database file. Open database with Microsoft Access: provinding Microsoft Access is installed in your computer, this option allows the database to be opened. |
Security |
Make a back-up copy of the database: allows a back-up copy of the database file to be created in your hard drive. Back-up the original database: allows to restore the original database. |
6.4 Statistics
The statistics category gathers information concerning the space occupation of the ChemToolBox components as well as a quantitative preview of available data.
| Space occupation | Dossier ChemToolBox : indique la taille du dossier complet de l'application. Application : indique la taille de l'application chemtoolbox.exe. Data : indique la taille du dossier Data qui contient l'ensemble des données. Base de données : indique la taille du fichier de la base de données. |
| Database content | Solvents: displays the number of solvents in each sub-category (properties, NMR, etc.). Solutions: displays the number of couples (acid/base, RedOx), colored indicators (acid/base, fluorescence), solubility products, complexes formation constants and fluorochroms. Elements: displays the number of elements and radioactive isotopes. Biochimemistry: displays the number of amino acids, carbohydrates and fatty acids. Spectroscopy: displays the number of functional groups in 1H and 13C NMR and the number of functional groups and bonds for IR. Calculations: displays the number of constants and units. |
