Chemistry Blog

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Feb 05

The Wolfram|Alpha “Reagent Properties Widget”

by azmanam | Categories: synthetic chemistry | (60401 Views)

Update: CAS Number added to output
Update 2: DESKTOP GADGETS are here! See awesome update below!
Update 3: Check out the companion widget which calculates out the rest of the values for your reagent table (g, mmol, mL)!

If you’re like me, you don’t remember chemicals’ physical properties off the top of your head. You’re ready to run a reaction, and it’s time to fill out your reagent table. This usually means pulling out your calculator or the Aldrich catalog. Sure you can look it up online, but you always wonder if someone had some fun with a Wikipedia page – would you second guess if someone changed one of the digits in a Wikipedia entry? Maybe you used that chemical a few pages back… or was it in the last notebook?

I’ve really grown to like Wolfram|Alpha. I like the interface and the way they present the data. So I created a small Wolfram|Alpha widgit specifically for filling in reagent tables. Type in the chemical name, and it returns the molecular formula and structure (just to verify you entered the right compound), and tells you the molecular mass, density, boiling point (if you need to distill that liquid first), and a few other physical properties – everything you need to fill in your reagent table. It also recognizes chemical formulas, like TiCl4, and shorthand notation, like EtOH.

So be sure you bookmark this page and use this widgit next time you’re ready to run a reaction and can’t quite remember the density of that liquid.

——————————

Update 2: A few people, both in the comments and by email, asked if I could make a desktop gadget for the reagent table widget. Ask and you shall receive! Read about their development here.

NOTE: they’re not perfect and have some annoying bugs. The PCSmall version opens the results in a new internet explorer window, but works fine otherwise. The PCLarge version remains on the desktop with a flyout for the results, more like a ‘real’ gadget… but for whatever reason, the X button doesn’t work and you can’t make the flyout go away, so it stays large with your results open. Also, you must hit the enter button, the Submit button is not clickable. The Mac version’s X button works fine, but has scroll bars for the resulting flyout, and you can’t click and drag the scroll bars to see results. You must click in the results flyout and use the arrow keys to navigate.

Bad news: they have annoying aesthetic problems. Good news: they work, and you have the reagent table widget on your desktop for your reagent table needs at any time.

Download the Mac version here
Download the PC(Large) version here
Download the PC(Small) version here

Installation instructions: download them and open them. The computer takes care of the rest!

27 comments

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  1. Joel

    This is so awesome! Thanks azmanam. You are azmanamazing!

  2. Chemjobber

    This is pretty cool, Adam.

  3. MQD

    Can the CAS Number also be included with this search?

  4. wientanz

    If you check the forum of Wolfram Alpha you will see that there are some issues with chemical data being incorrect sometimes. I don’t know how often it happens or if they corrected that in the meantime, but I usually don’t rely on Wolfram Alpha for anything but calculations anymore. I usually rely on either the data on the bottle (if it’s in reach) or the data from the vendors. Just my 2 cents.

    On the other hand, we also got a bottle of sulfuric acid including certificate once that had a pH of 7, so…

  5. azmanam

    CAS works if you start with the letters “CAS” as in “CAS 64-17-5″ will return ethanol. But for the purposes of a reagent table, do you really remember the CAS, but not the molecular mass?

  6. MQD

    I mean retrieving the CAS number instead of using the CAS number for obtaining information about certain chemicals, especially when trying to find pricing on unusual reagents. If I used your example for a search and entered ethanol, could I receive CAS 64-17-5 as a return field?

  7. mikeh

    Er, why not just go to wolframalpha.com and type in the same query? It’s a lot simpler than remembering to visit this page…

  8. mitch

    @Mikeh: The widget has been added to our sidebar, all you need to do now is remember chemistry-blog.com

  9. azmanam

    @mitch – thanks :)

    @MQD – Ah, sorry, I misunderstood. Using this widget, no, you will not return CAS number. also @Mikeh – If you go to the Wolfram|Alpha website and search for a chemical, you get much more information than with this widget. Things like logP values (if applicable), phase diagram, CAS NUMBER, etc. I don’t need all this information for filling out my reagent table, so I purposefully included as few fields as possible for this widget.

  10. Mitch

    @Azmanam – I would highly suggest you also include CAS # just to make it a more generically useful app.

  11. azmanam

    CAS number has been added to output on request. Mitch, you may have to update the sidebar.

  12. mitch

    Done. :)

  13. sam

    rad!

  14. OrganicExtract

    Nifty! I added it to my google homepage to give it a try.

  15. Crystallinity

    Wow! Bravo and thanks!

  16. andre3

    Really super cool. This will be super useful.

    However, the third chemical I entered (2-picolylamine) had some wrong information. It gave it’s melting point at 81 C when it’s definitely a liquid at room temp. Also reports it as a solid at STP.

    So use cautiously.

  17. Nick

    If anyone could find a way to make this a downloadable/installable dashboard widget for Windows 7 / Mac OS X, great win would be had by all.

  18. kcousins

    Just downloaded the Mac widget and love it!

    Any chance you’ll make an iphone app?

  19. azmanam

    I doubt I’ll make an iPhone app, as I have no idea what that entails… but I also didn’t know what making a desktop widget would entail, so maybe someday it could be done.

  20. Antony Williams, ChemConnector

    Hi Adam…Tony Williams here…I did a search on both IE and FF for Cholesterol and it never returned an answer. Does it work for you???

  21. Antony Williams, ChemConnector

    I just did a search on sucrose. I was hoping that Wolfram would have dealt with some of the deficiencies in stereochemistry at this point. I reported on this at the WOlfram Data Summit: http://www.slideshare.net/AntonyWilliams/crowdsourced-curation-of-chemistry-data-how-bad-is-online-chemistry-data

    Sucrose has stereo in the chemical name but not in the molecular structure. Same is true for most drugs…

  22. azmanam

    Hey Tony!

    Good to hear from you. You’re correct, cholesterol does not return the molecule we know as cholesterol. Querying “CAS 57-88-5″ does return cholesterol, though.

    Interesting, if you search “cholesterol” on the W|A homepage (not in the widget), it returns “Assuming lathosterol | Use cholesterol instead.” If you tell it to use cholesterol instead, it does return the correct response for cholesterol. The url then reads “http://www.wolframalpha.com/input/?i=cholesterol+chemical&a=*DPClash.ChemicalE.cholesterol-_*Cholesterol-“. I’m not sure how to resolve that to make sense of what W|A is thinking. I submitted a feedback form to W|A on this issue.

    I have also noticed the lack of stereocenters in the output of the searches. I’m not sure how W|A draws its 2-d structures, but noting the stereochemistry would be a nice improvement.

  23. David P

    I’ve had trouble getting it to return a result. I just typed in “methanol” and it sat and calculated for a while until i got bored of waiting.

    Anyone else had that problem?

    I’m running I.E. (Windows XP)

  24. David P

    Heh, I just tried it on the widget on the sidebar and it worked fine. :)

  25. Carson

    This is so cool! why didn’t I get on your chem blog before ochem was over?!

  26. Crystallinity

    This is amazing. Thank you!!!!

  27. kyle

    Hi, I was just wondering if these should still be working or not? I downloaded the Mac OS X version and when i add the widget to my dashboard its just a completely clear widget with nothing other than the black x in the top left corner. I think my version of the OS should be compatible based on when this was published (snow leopard).

    thanks!

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