Reagent Calculator 2000

I. Introduction

II. The Graphical User Interface

 Menu Items- The File menu contains five objects: New (CTRL-N), Open (CTRL-O), Save (CTRL-S), Print (CTRL-P), and Exit (CTRL-Q). The Reaction menu contains three objects: Calculate (F5), Clear Reaction, and Copy Rxn Table to Clipboard (CTRL-R). The Experimental menu contains two objects: Experimental (CTRL-E) and Copy Expt as Text to Clipboard (CTRL-T). The Graphics menu contains three objects: Add Graphics (CTRL-A), Delete Graphics (CTRL-D), and Copy Graphics to Clipboard (CTRL-G). The Clipboard menu contains two objects: Copy All to Clipboard (Shift-Ins) and Clear Clipboard Contents (Shift-Del). The View menu contains ten ojects: View and Edit Reagent List (F7), View and Edit Elements List (F8), Enable Graphics View (F6), Graphics Scale 1x (CTRL-F1), Graphics Scale 2x (CTRL-F2), Graphics Scale 3x (CTRL-F3), #.# (Shift-F1), #.## (Shift-F2), #.### (Shift-F3), and #.#### (Shift-F4). The individual items will be discussed in detail later.
Toolbar Items- The Toolbar contains seventeen buttons which represent, in order, Open Reaction, Save Reaction, Print Reaction, Clear Reaction, Calculate, Copy Reaction Table, Open Experimental Windows, Copy Experimental, Enable Graphics View, Add Graphics, Delete Graphics, Copy Graphics, Copy All, Edit Reagents, Edit Elements, Help, and Exit.
Data Entry Items- The buttons at the left side of the data entry section labeled "C" and "S" represent Clear Row and Save Reagent, respectively. The Compound textbox is an optional position for entering the reagent's name. The Mol Form textbox is also optional for molecular formula entry, but may be used as a molecular weight calculator. The button containing a left-arrow activates the molecular formula calculator, which has the capability of filling in the Mol Form textbox based upon a given molecular mass. The MW textbox is necessary for reagent calculation and must either receive manual entry or the molecular weight may be calculated by entering the compound's molecular formula into the Mol Form textbox. The button labeled "..." displays the total molecular mass, exact molecular mass, and percent mass of the reagent. The Quantity, mmoles, and Equiv textboxes are also necessary for reagent calculation, but only one must receive manual entry. The Quantity textbox has a spinner associated with it which contains seven items: mg, g, mL(d), mL(M), mL(%), mg(%), and g(%). Prior to calculation and regardless of whether the Quantity textbox contains input, units from this spinner should be selected for each reagent. Those units having modifiers in parentheses (d, M, or %) open the Modifier textbox. The corresponding density, molarity, or weight percent must then be entered into that reagent's Modifier textbox.

III. Procedures

1. Reagent Names
Compound names, abbreviations, or any other text significant to a reagent may be entered in one of the five text boxes below the Compound header. These names have no restriction in character type or size. If the Reagent Calculator recognizes a compound that is entered, it will automatically set the molecular formula, molecular mass, unit size, and modifier (if any). If the Reagent Calculator does not recognize a compound that has been entered into the Compound textbox, then enter in the molecular formula, unit size, and modifier (optional) and press the "S"-button to the left of the Compound textbox. The next time the compound is entered, the Reagent Calculator will find it in the Reagent List (note that identical spelling and capitalization is necessary for accurate recall of saved compounds).
2. Molecular Formulae
Molecular formulae may be entered into the Mol Form textbox with or without having entered a compound name. As a molecular formula is entered, the molecular mass is calculated and displayed in the corresponding MW textbox. The molecular formula must have elements and abbreviations expressed in normal capitalization (e.g. Li, not li or LI); nested parentheses are accepted; and fractional quantities may be used in non-nested brackets. Molecular formulae should ideally be entered empirically (e.g. 1,1-diphenylethanol would appear as C14H14O), but they may be entered in a variety of methods:
Semi-structurally (e.g. C6H5CH3C6H5COH)
Abbreviated (e.g. Ph2MeCOH)
Parenthetically (e.g. CH3(C6H5)2COH)
Or any combination (e.g. CH3C(Ph)2OH)
A fractional hydrate could be expressed as CH3(Ph)2COH[H2O]1.5 or any similar variation.
Following is a list of the elements covered by this software by default (in order of atomic number): H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, La, Ce, Sm, Eu, Gd, Ho, Yb, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, and Bi.
Following is a list of a few of the abbreviations covered by this software: Me (methyl), Et (ethyl), Pr (propyl), Bu (butyl), Ph (phenyl), Ac (acetyl; CH3C(O)-), Ts (tosyl; p-CH3C6H4SO2-), Bz or Bzl (benzyl; C6H5CH2-), Tf (triflyl; CF3SO2-), Cb (benzoxycarbonyl; C6H5OC(O)-), Cy (cyclohexyl; C6H11-), Cp (cyclopentadienyl; C5H5-), Ms (mesyl; CH3SO2-), Np (naphthyl; C10H7-), Py or Pyr (pyridinyl; C5H4N-), and Tr or Trt (trityl; (C6H5)3C-). An example of some of the abbreviations and their corresponding structures appears below.
3. Molecular Masses, Quantities, Units, Modifier, Moles, and Equivalences
Molecular masses may be entered with or without compound names and molecular formulae being present. If the molecular weight calculator has been used to calculate the molecular mass, then the molecular mass will appear truncated due to the number of significant figures selected, but all calculations are based upon the total molecular mass. If, however, the molecular mass is known and the user wishes to know the molecular formula, pressing the "¬" button to the left of the the MW textbox will open the Molecular Formula Calculator. The "..." button to the right of the MW textbox opens the Reagent Information message box which contains the total molecular mass, exact molecular mass, and percent mass.
After a molecular mass has been entered, the user then enters a numerical quantity in EITHER the Quantity textbox OR the mmoles textbox OR the Equiv textbox. Regardless of whether the user enters a quantity in the Quantity textbox, the proper units should be selected via the units spinner (by default, the units spinner is set to mg). The units spinner contains the following units: mg, g, mL(d), ml(M), mL(%), mg(%), and g(%). Spinner values containing the modifier (d) will result in a highlight of the Modifier textbox, prompting the user for the density (g/mL) of the reagent; values containing the modifier (M), molarity (mol/L) of the reagent; and values containing the modifier (%), weight percent of a solid or liquid. After a quantity and a molecular mass have been entered the reaction may be calculated. Once calculated, the remaining textboxes will be filled.
4. Calculating, Saving, Loading, Clearing, and Printing
These instructions are repeated until all of the reagents and the theoretical product have been entered. The user then selects the calculate icon from the toolbar, Calculate from the Reaction menu, presses Enter, or presses F5.
When the Compound, Mol Form, unit spinner (optional), and Modifier (optional) textboxes have received entry for an individual compound, that reagent may be saved for later recall. To do this, the user simply depresses the "S" button to the left of the corresponding compound's name. Later, if the user types in the same compound name, the reagent's attributes are automatically loaded. If the user needs to edit, enter, or delete a reagent that was previously saved, then the user should select the Edit Reagents icon from the toolbar, View and Edit Reagent List from the View menu, or by pressing F7.
After a reaction has been entered and calculated, some users may wish to save it. This provides the user with the ability to recall a specific reaction, reaction graphic, and/or experimental so that they may repeat it precisely, edit the quantity of starting material and recalculate the quantity of reagents and theoretical product, or merely for archiving purposes. Saving a reaction may be accomplished by selecting Save from the toolbar, Save from the File menu, or by pressing CTRL+S. Reactions may be recalled by selecting Open from the toolbar, Open from the File menu, or by pressing CTRL+O.
All of the textboxes may be cleared by selecting Clear from the toolbar or Clear Reaction from the Reaction menu. A single reagent row may be cleared by pressing the "C" button to the left of the corresponding compound's name.
Reactions may be printed to paper by selecting Print from the toolbar, Print from the File menu, or by pressing CTRL+P.
To close the Reagent Calculator, simply select Exit from the toolbar, Exit from the File menu, or press F12.
5. Molecular Formula Calculator
When any of the left arrow buttons, to the left of the MW textboxes, are depressed, the Molecular Formula Calculator opens. If a molecular mass exists in the adjoining MW textbox, then that value will be transferred to the molecular mass textbox in the Molecular Formula Calculator. Values may also be manually entered into the molecular mass textbox.
Once a value has been entered into the molecular mass textbox, any elements that might exist in the molecular formula must be selected. Four elements exist by default: carbon, hydrogen, nitrogen, and oxygen. Other elements may be used by selecting one of the empty checkboxes, entering the corresponding element, and then selecting a minimum and maximum number of possible elements. When the Calculate button is pressed, all molecular formulae are displayed that equal the value in the molecular mass textbox (plus or minus the tolerance). The tolerance value may be increased to allow a greater number of possible formulae or decreased to limit that number. In order to prevent long calculation times, only 100 hits are selected by default, but this value may be increased or decreased.
When the calculator is finished, the listbox will display all of the hits. Some of the formulae may be followed by the word "Match." This marker represents all of the hits that match the value in the molecular mass textbox. Other formulae may be followed by "Exact Match." This marker represents an identical match with a MW textbox entry that was filled by entering a molecular formula in the corresponding Mol Form textbox. For example, if the user enters Ph2CH3COH in a Mol Form textbox and then presses the "¬" button, the empirical formula, C14H14O, may be obtained from the Molecular Formula Calculator.
The fragmentation window at the bottom of the Molecular Formula Calculator will return the fragment or the mass of the parent molecule minus the fragment when two of three conditions are met. First, a parent molecule must be selected in the Molecular Formula window (which means the Calculator must have been used to determine a molecular formula). Second, either a fragment or a mass must be entered (charge, represented as Z, is assumed to be 1 but may be changed). If a fragment is entered and the arrow button (between Fragment and Mass/Z) is pointing to the right, then the corresponding mass will be automatically calculated. However, if a mass is entered, then the calculator will not activate until the arrow button is selected.
6. Editing the Reagents and Elements Lists
When it becomes necessary to change or add elements, abbreviations, and/or reagents, the editors may be invoked. When entering a new element or abbreviation, it is important to run the emperical formula (that the abbreviation represents) through the molecular formula calculator. Then the total mass and exact mass should be found for that formula and entered completely and precisely for the new abbreviation in the Add Element/Abbreviation window.
Columns may be organized in alphabetical or numerical order by clicking the desired column with the mouse. The total number of entries are listed in parentheses between the "Delete" and "Exit" buttons. The creation of new entries will not overwrite old ones and the purposeful deletion of undesired entries requires the exact symbol or reagent name to be entered prior to deletion.
7. Tips and Tricks
A. How many grams of KOH in 1L of solvent makes a 2M solution? Enter "KOH" as the molecular formula of the Starting Material (row one) and Reagent 1 (row two). Enter "1000" as the quantity for the Starting Material, select "mL(M)" for its units, and enter "2" for its modifier. Enter a "1" for Reagent 1's number of equivalents and press the Enter key. The number of grams produced in Reagent 1's quantity textbox represent the quantity of solid KOH in 1 liter of solvent necessary to make a 2M solution.
B. How many milliliters of a 6M solution are required to make 1L of a 0.15M solution? Enter "1000" as the quantity for the Starting Material, select "mL(M)" for its units, and enter 0.15 for its modifier. Select the unit "mL(M)" for Reagent 1, enter "6" for its modifier, and enter "1" for its number of equivalents. After pressing the Enter key, the number of milliliters produced in Reagent 1's quantity textbox represents the amount of 6M solution necessary to make a 0.15M solution when diluted to 1L.
C. When repeating a reaction, load the similar reaction and adjust its values as necessary. If just the graphic is needed, make sure there is nothing stored in the clipboard by going to the Clipboard menu and selecting Clear Clipboard Contents. Then go to the Graphics menu and select Add Graphics. A prompt will ask to load a bitmap image, and then an Open File dialog window will be loaded. Select the corresponding *.bmp file and the image will fill the Reaction Graphic window.

IV. System Requirements