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CHEMPAC3 1.10 A series of chemistry programs for MS-DOS computers by John R. Duchek Ph.D. Duchek Computer Services P.O. Box 25006 St. Louis, MO 63125 (314)-544-1843 Copyright 1990 USER SUPPORTED PROGRAMS TABLE OF CONTENTS Shareware Information........................................2 The CHEMPAC series...........................................3 CHEMPAC 3 Instructions for use...............................5 Listing Solvents to the Screen...............................7 Listing Solvents to the Printer..............................7 Data Editing Program (Registered version only)...............8 Find Data by Name............................................9 Find Data by Formula.........................................9 Edit File Entry.............................................10 Add New Solvent to File.....................................10 Sort Solvent file...........................................10 Quit to DOS.................................................10 Rules for Editing Data......................................11 About the Author............................................12 Warranty and Disclaimer.....................................12 Registration Form...........................................13 SHAREWARE INFORMATION: If you find this solvent finding system to be of value to you, you are asked to make register your copy for $25.00. This documentation is available in pamphlet form for an additional $5.00. Send your money to: John R. Duchek Duchek Computer Services P. O. Box 25006 St. Louis, MO 63125 For this $25.00 you become a registered user. This enables me to send you information on updates or improvements in the software. In addition your contribution entitles you to the most current version of the software. You are free to make copies of the shareware version of the program (but not of the registered version). You are encouraged to share the shareware version with friends, bulletin boards and software clubs. Normal shareware distributors can charge a reasonable fee for their diskcopying and distribution services (up to $5.00). If you have been using CHEMPAC 3 for over 2 months, honesty requires that you register your copy. CHEMPAC3 REGISTERED users are supported by the following: I will correspond with users of the program to help with any difficulties they have running the program. Calls to discuss any problems are at the user's expense. I am generally available between 7 P.M. and 10 P.M. Central Time. Registered users get the file editing and expansion program to put in solvents that they think are useful, and to correct any mistakes they might find in the current data file. The registered version of the software comes with over 220 solvents already entered. Site Licenses The purpose of the site license is to allow a school or company to run it on as many of their computers as they wish at a given location. It is my hope that this will allow schools who would like to use multiple copies in their classrooms will be able to do so honestly without breaking their budget. The site license applies to the whole facility at a particular location on a single license, not one particular classroom. System Requirements To run this program you need a 100% IBM compatible computerwith at least 512K of memory and a CGA monitor. THE CHEMPAC SERIES The CHEMPAC series of programs is being written as a help to laboratory chemists and chemistry students. The objective of the series is to provide a series of useful programs for use in the laboratory. CHEMPAC 1 In the first member of the series, a complete periodic chart program is presented. In addition to all of the usual information given on a periodic chart, pop up windows offer ionic radii information, and the discoverer and date of discovery of each element. With registration, the user receives a molecular weight and percent composition program, and a empirical/molecular formula program, and a program to edit the element data file. The registration price of this program is $25.00 or a site license for $125.00. CHEMPAC 2 This second member of the series is still being written. It should be out by about November, 1990. It consists of an extensive stoichiometry program which will allow up to 10 starting materials and 10 products in each reaction. It will calculate the amounts of each reagent needed, theoretical yields of products. Data on a reaction can be saved to disk for later use. Reaction data can be scaled up or down automatically, and a printout of the table of information about the reaction is suitable for taping into a research notbook. Registration for this program will be $25.00 or $125.00 for a site license. CHEMPAC 3 The 3rd member of the series is program to find solvents which meet your search parameters. This is a program I wrote a few years ago for my personal use and I am putting it out in shareware. If you have ever started to run out of ideas for a crystallization solvent or reaction solvent, this program can be very useful. The data file currently has 178 solvents which can be searched by various experimental parameters. For example, let's say you need a crystallization solvent which is miscible with water, has a boiling point between 75-100 degrees Celsius and a melting point below 0 degrees Celsius. This program would allow you to search by all of these parameters at once to get a list of usable solvents. There are 13 searchable parameters in all including name, formula, molecular weight, boiling point, melting point, dielectric constant, dipole moment, viscosity, and heat of vaporization. When you register CHEMPAC 3 for $25.00, you get a program to edit and add to the solvent database. A site license for CHEMPAC 3 is $125.00. Programs in the CHEMPAC series: CHEMPAC 1: PCHART.EXE MOLEWT.EXE * PCHART.BSV ELEMHDL.EXE * CHEMPAC1.DOC FORMULA.EXE * ELEMENT.DAT CHEMPAC 2: to be released CHEMPAC 3: FINDSOLV.EXE SOLVHDL.EXE * SOLVENT.DAT SOLVPARM.BSV * * Registered version only Future products: My intentions are to create a whole series of laboratory utility programs over the next several years to do such things as calculate the strength of acids and bases, locate solvents by describing the solvent you want and predicting the outcome of such common laboratory operations such as fractional distillations and so on. As time goes on all of these will be available as shareware. If you have suggestions for particular programs, I would be glad to hear them. CHEMPAC 3 INSTRUCTIONS FOR USE When you type FINDSOLV, this menu appears. You can move from field to field using the arrow keys. Simply fill in the information you wish to search for. The chemical name and formula searches are 'substring' searches. This means that if you put the term 'nitro' in the chemical name substring, only those solvents with a 'nitro' in the name will be considered. The main use of the formula substring is when you only want to consider C5 compounds or compounds containing a particular element. By putting in C5 or N only those compounds will be considered. There are limitations since you cannot for example limit the consideration to C5 and N in the same search. If you put in C5N you would miss formulas such as C5H12N since the substring C5N is not in that formula. For the rest of the parameters, you must put in a minimum and maximum for each. If you want a constant value, just put the same number for the minimum and maximum. To consider compounds with a melting point between -50°C and 50°C put that minimum and maximum in. Any thing you don't put values in for will be included as if any value were acceptablein the resulting list. You just fill out the page for the properties you want to limit and when you are done, press F1 to have the search results printed on the screen, or F2 to have them printed on any Epson-compatible printer. Your ESCape key will take you back to DOS. 178 solvents Set Solvent Search Parameters Unknown data (F10): Not included ┌─────────────────────────────┬───────────────────────────────────┐ │ Chemical Name substring: │ │ ├─────────────────────────────┼────────────┬──────────────────────┘ │ Chemical Formula substring: │ │ └─────────────────────────────┴────────────┘ Register Today! F1 - Search ╔═══════════════════════════╦════════════╦════════════╗ (screen) ║ Search Property ║ minimum ║ maximum ║ F2 - Search ╠═══════════════════════════╬════════════╬════════════╣ (printer) │ Molecular Weight: │ │ │ │ Melting Point (°C): │ │ │ Copyright 1990 │ Boiling Point (°C): │ │ │ by John Duchek │ Water Solubility (1-4,5): │ │ │ Duchek Computer │ Density: │ │ │ Services │ Dielectric Constant: │ │ │ P.O. Box 25006 │ Dipole Moment: │ │ │ St. Louis, MO │ Viscosity: │ │ │ 63125 - v 1.10 │ Refractive Index: │ │ │ │ Heat of Vaporization: │ │ │ ESC - abort │ Flash Point (°C): │ │ │ └───────────────────────────┴────────────┴────────────┘ The information on the data used for the search parameters follow: Molecular weight - atomic mass units Melting points - degrees Celsius Boiling points - degrees Celsius Water solubility - 1=insoluble (<10g/100mL water) - 2=partly sol(>10g and <25 g/100mL water) - 3=very sol (>25 g/100mL) - 4=miscible (soluble in all proportions) - 5=decomposes Density - grams per milliliter at 20°C Dielectric constant - at 25°C Dipole Moment - Debyes Viscosity - millipoise Refractive Index - at 20°C Heat of vaporization - calories/mole Flash point - degrees Celsius As is necessary in any complex set of data such as this I can take no responsibility for the accuracy of any particular piece of data. I would appreciate notification of any errors that you find, so that the data used in this program is as accurate as possible. The user should note that in the flash points my reference occasionaly said >230 degrees F (>110 deg. Celsius) or <-30 deg F (< -22 deg C). These values were entered on the assumption that approximate data is better than no data at all. Users should take those numbers to mean what the book intended. The users should also notice that if there is no data available for a particular solvent, it will assume that if it had the data it would be within the limits you set. For example, if a solvent had the melting point missing in its data file and you only wanted solvents which melted between -50°C and -10°C, the program would list the file as if it had met your criterion. I felt that you would rather see a few extra solvents then miss one that might be usable. LISTING SOLVENTS TO THE SCREEN When you press F1 to list solvents to the screen you will find that it is a 2 line display. This was done to make the program compatible with CGA monitors. As EGA and VGA monitors become a larger percentage of those used in schools, I may use a smaller type size and go to 130 char per line so that a single line may be used. Currently the two line display is printed in 2 colors to help clarity as much as possible. A sample solvent display screen is shown: ┌──────────────────────────────────┬───────────┬─────┬───────────────┬─────────┐ │ Chemical Name │ Formula │M. W.│ Heat of Vapor.│ Density │ ├──────┬──────┬───────┬──────┬─────┴─────┬─────┴─────┼────────────┬──┴─────────┤ │ M.P. │ B.P. │ Flash │D. C. │ Dip. Mom. │ Viscosity │Refr. Index │ Solubility │ └──────┴──────┴───────┴──────┴───────────┴───────────┴────────────┴────────────┘ acetaldehyde C2H4O 44.0 6174 0.783 -121 +21 -38 21 2.7 ? 1.33 very acetic acid C2H4O2 60.0 5830 1.049 +17 +118 +39 6 1.7 11.60 1.37 miscible acetic anhydride C4H6O3 102.0 8652 1.082 -73 +139 +54 21 2.8 78.30 1.39 very acetone C3H6O 58.0 6909 0.790 -95 +56 -18 21 2.9 3.16 1.36 miscible acetonitrile C2H3N 41.0 7455 0.777 -46 +82 +12 36 3.9 3.45 1.34 miscible acetyl bromide C2H3BrO 123.0 7329 1.660 -96 +76 +110 16 ? ? 1.45 reacts acetyl chloride C2H3ClO 79.0 6804 1.105 -112 +51 +5 15 2.7 ? 1.39 reacts 2-aminoethanol C2H7NO 61.0 9303 1.018 +10 +170 +94 ? 2.6 ? 1.45 miscible 1-aminopropane C3H9N 59.0 6741 0.717 -83 +48 -13 ? 1.2 ? 1.39 very Press <any key> to continue, Q to quit Some MW are only accurate to whole numbers although the files have recently been set up to handle MW to a tenth of a unit. Many of the Heats of vaporization have been estimated with Trouton's Rule. LISTING SOLVENTS TO THE PRINTER Press F2 to list solvents to the printer. The program requires that the printer you use be capable of printing 132 characters per line. This is generally called compressed mode or 17 char/inch mode. In order to make the program as generally useful as possible I put the printer commands in a file called PRTPARM.DAT. Any decimal numbers corresponding to the ASCII characters put into this file will be sent to the printer after the title and before the solvents are printed out. As sent out, PRTPARM.DAT is set up for Epson compatible printers. I have included PRTPARM.EPS as a duplicate and PRTPARM.HPL for the H.P. Laserjet and compatibles. Just copy the PRTPARM.HPL file to PRTPARM.DAT to use this program with your laser printer. You can put any printer command you wish in this file and it will be sent to the printer after the title and before the solvent listing. You must be sure that you have a full 132 characters available on each line for the printout to appear correct. UNKNOWN DATA TOGGLE If you are searching the solvent database, there will be times when you are searching by a property in which some of the solvents have no data (a -1 in the data field. Pressing F10 allows you to include solvents with no data as included in your list of "good solvents" or exclude solvents with no data as "bad solvents." Including them insures that you see all the possibilities, but sometimes makes for a very long list. DATA EDITING PROGRAM Registered disks of CHEMPAC 3 also contain the program SOLVHDL.EXE which allows you to edit the solvent data file to correct errors or add missing information. It also allows you to expand the data file by adding new solvents or liquids the data base. No provision had been made to delete existing data since removing solvents seems counterproductive to the purpose of the program. When you type SOLVHDL<CR>, you will see this initial screen: 'Find Solvent' Data File Editing Program Copyright 1990, by John R. Duchek Ph.D. Duchek Computer Services, St. Louis, MO 63125 Version 1.10 ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄ ┌─────────────────────────┐█ │ Find Data by Name │█ │ Find Data by Formula │█ │ Add New Solvent to File │█ │ Edit File Entry │█ │ Sort Solvent file │█ │ Quit to DOS │█ └─────────────────────────┘ For registered CHEMPAC-3 users only The first menu entry (N) lets you search the data base by chemical name or fragment to find the compounds you wish to edit: Display name or partial name to be found: amine Record number Compound Name Formula 60 cyclohexylamine C6H13N 72 diethyl amine C4H11N 83 dimethyl amine C2H7N 98 ethyl amine C2H7N 102 ethylene diamine C2H8N2 123 1,6-hexanediamine C6H16N2 142 methyl amine CH5N 212 triethyl amine C6H15N <Any key to continue> In this example the computer gives you a list of everything that has the string "amine" in it. Find the record to be edited in the list and remember its record number. Press any key and you are returned to the main menu. By pressing F at the main menu, you can search by fragments of the chemical formula: Display Formula or partial formula to be found: C5 Record number Compound Name Formula 61 cyclopentadiene C5H6 62 cyclopentane C5H10 63 cyclopentanol C5H10O 64 cyclopentanone C5H8O 73 diethyl carbonate C5H10O3 76 diethylene glycol monomethyl ether C5H12O3 91 2,2-dimethylpropane C5H12 145 3-methyl-1-butanol C5H12O 171 pentane C5H12 172 1,5-pentanediol C5H12O2 173 1-pentanol C5H12O 174 2-pentanol C5H12O 175 3-pentanol C5H12O 176 1-pentene C5H10 177 2-E-pentene C5H10 178 2-Z-pentene C5H10 184 piperidine C5H11N 192 pyridine C5H5N 199 tetrahydropyran C5H10O 202 tetramethylurea C5H12N2O <Any key to continue> In this case we searched for all of the C5 compounds. Again, remember the record number of the compound you might wish to edit. Press any key and you are returned to the main menu. Once you know the record number of the file, you can go to the editing section (E), give it the record number and proceed with the editing of the record. As an example, I have chosen number 12 and anisole has displayed: # 12 of 224 ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄ ╔════════════════════════════╗█ Q - Another file ║ Current Solvent parameters ║█ R - Return to Main ╚════════════════════════════╝ Menu ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄ ┌────────────────────────────────────────────────────────────────┐█ │ Chemical Name:anisole │█ │ Chemical Formula:C7H8O │█ │ Molecular Weight: 108 │█ │ Melting Point:235 °K │█ │ Boiling Point:428 °K │█ │ Water Solubility: 1 1»4 insol»miscible, 5 decompose │█ │ Density: .996 grams/milliLiter │█ │ Dielectric Constant: 4.33 │█ │ DiPole Moment: 1.38 Debye │█ │ Viscosity: 7.89 millipoise │█ │ Refractive Index: 1.5179 │█ │ Heat of Vaporization: 8988 calories/mole │█ │ FLash Point:325 °K │█ └────────────────────────────────────────────────────────────────┘ To add a new solvent to the datafile press A. The program proceeds to ask for each piece of data for the new record. Try to be certain that the solvent is not already listed under a different chemical name before putting a new record in. You simply fill in the sheet on your new entry. Any information you do not know, leave as "-1". You must have a chemical name and formula or the solvent will be deleted the next time you sort. # 224 of 224 ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄ ╔════════════════════════════╗█ Q - Another file ║ Current Solvent parameters ║█ R - Return to Main ╚════════════════════════════╝ Menu ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄ ┌────────────────────────────────────────────────────────────────┐█ │ Chemical Name: │█ │ Chemical Formula: │█ │ Molecular Weight:-1 │█ │ Melting Point: -1 °K │█ │ Boiling Point: -1 °K │█ │ Water Solubility:-1 1»4 insol»miscible, 5 decompose │█ │ Density:-1 grams/milliLiter │█ │ Dielectric Constant:-1 │█ │ DiPole Moment:-1 Debye │█ │ Viscosity:-1 millipoise │█ │ Refractive Index:-1 │█ │ Heat of Vaporization:-1 calories/mole │█ │ FLash Point: -1 °K │█ └────────────────────────────────────────────────────────────────┘ Simply fill in the form with the data you have. S - This main menu entry causes the datafile to be sorted alphabetically. Capital letters and numbers are ignored. Q - quit to DOS Rules for editing and adding data Be aware of the following information when adding or editing data: 1. You must put in a name and a formula. For any other data that is unknown, enter a -1 (minus 1) in that data field. On printouts the -1 will appear as a "?" 2. Melting points, boiling points and flash points MUST be entered with an indication of the units used. (C=Celsius, F=Fahrenheit, R=Rankin, K=Kelvin). The program will convert these to degrees Kelvin for storage. All will be displayed as degrees C in the displays and printouts. To input "no data" type in "-1K" and you will get the -1 put into the field. 3. Other data must be input in the units that they are displayed in. 4. Chemical names should NOT contain capital letters except when an element is being specified. Thus N,N-dimethylacetamide will be sorted into the ds since this is the first lowercase letter. The sorting routine also ignores leading numbers when sorting. It does use them to sort to compounds of the same name (1,2-xylene will appear before 1,3-xylene). If you wished to put a Br at the front, the program would wind up sorting that compound into the rs so that situation should be avoided in naming a compound if possible. The sort routine also removes records with no chemical names. 5. When you are putting the heat of vaporization in, if you have no information, you can press enter and the program will use Trouton's Rule to approximate. this is 21.1 x boiling point of the compound. About the author: John Duchek obtained his B.S. and Ph.D. in Organic Chemistry from St. Louis University. He post-doc'd at the University of Arizona. He has taught at the University level in Florida, managed a chemical plant in Michigan, and worked as a research chemist and process troubleshooter in Saint Louis for Sigma Chemical Company and Mallinckrodt Chemical Inc. Other shareware programs he has authored are COINFILE, ADDRESS BOOK, and CALENDAR, CHEMPAC1, and CHEMPAC2. WARRANTY Duchek Computer Services will be happy to replace a defective disk if the programs are unreadable. We are not responsible for lost or incorrect data due to improper use of these programs. The CHEMPAC system is provided on an as-is basis. Only REGISTERED users will be notified of major updates or improvements. DISCLAIMER This program has been written in Quick BASIC 4.5 and extensively debugged. We use this system ourselves and any bugs that we have found have been corrected. All of our care not withstanding, it has been said that no program is ever totally bug free. We cannot guarantee perfection. We cannot take responsibility for any losses of software, hardware or data which results from the use of this program. It is possible that you may discover a bug; if so, we would appreciate your help in correcting it. Please note down the symptoms and what you were doing when the bug occurred and mail these to: John R. Duchek Duchek Computer Services P. O. Box 25006 St. Louis, MO 63125 If possible include screen dumps of the actual entries.We will attempt to get back to you with a correction or interpretation of the phenomenon as soon as possible. Quick Basic and MS-DOS are trade names of Microsoft Inc. This documentation is for version 1.10 CHEMPAC 3 Registration Form Name__________________________________________________________ Street (1)____________________________________________________ City, State, Zip _____________________________________________ Type of computer______________________________________________ Monitor Type__________________________________________________ Hard Drive?_________________Size______________________________ Suggestions for Improvements__________________________________ ______________________________________________________________ ┌─┐ └─┘ Register me for the current version of CHEMPAC3......$25.00 ┌─┐ └─┘ Register for the current version of CHEMPAC3 with full site useage....................................$125.00 ┌─┐ └─┘ Send the printed manual @ $.5.00 ea................._______ _______ Total:$ ┌─┐ └─┘ Send 5.25" diskette ┌─┐ └─┘ Send 3.5" diskette Multiple copies of the manual are available with the site license only. Mail orderform to: Duchek Computer Services P.O. Box 25006 St. Louis, MO 63125 Credit card orders can be made by telephone (7:00 AM-9:00 PM Central Time) by calling (314)-544-1843 Check type of payment: __Check __MasterCard __Visa Card number:______-______-______-______ Expiration date: ______/______ Signature:________________________________ All credit card purchases are subject to authorization.