neptunium
National Hazard
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Registered: 12-12-2011
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chemistry software
did a quick search on the subject and i got a couple of good software already but i dont think this has been covered in previous threads...
i am looking for a prediction/database on inorganic and organic chemistry i dont really care much about all the 3d viewers outthere i`d like something
more usefull
one where you could tweek the amount the temperature the ph etc and get the likely reaction type temperature yield and so on...basically a virtual
lab! possibly free !
any sudjections? or am i dreaming awake again
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peach
Bon Vivant
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Here's one example.
This is the page for James B Hendrickson. Some of the members here will recognise that name, and there's the man. For those of you who recognise the
name immediately, have a look at SynGen.
He specializes in the synthesis of naturally occurring organics and his group have produced software to suggest possible routes.
Click 'webpage'.
Then look at 'software'.
WebReactions is free and runs on the webpage it's self. You specify what you're starting with and what you're after, what you will and won't allow to
change, and it'll search the journal libraries for previous examples of something similar.
SynGen is their more advanced version, which you have to pay for. Rather than relying on past examples, it'll predict new possibilities. They are, as
he himself points out, possibilities. Not guaranteed.
It depends what level of detail you're after. His groups SynGen is working on mechanisms and reactants. For effects like temperature, you can predict
without even getting out a piece of paper; reactions tend to run about twice as fast per 10C rise in temperature.
pH, if you were working with metals, they'd probably be in solution in acidic regions and trying to come back out as insoluble hydroxides at the basic
end. With organics, they might freebase and become soluble in none polars when under basic conditions, then become water soluble salts in the acidic.
[Edited on 9-1-2012 by peach]
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neptunium
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i took a quick look and it looks fascinating thanks alot Peach!!
[Edited on 9-1-2012 by neptunium]
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Hexavalent
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I must recommend Yenka;
http://www.yenka.com/science/
Their inorganic and electrochemistry software is amazing and has hundreds of chemicals, powders, solutions etc. for you to model reactions and such
with.
They also include a huge variety of equipment and I would highly recommend you download it, just to try it. It's free for 'students' to use 'at home'
so you have to choose this option to avoid paying for it.
There is also Chem4Word, a plugin for Microsoft Word which allows you to select chemical names and have their formulas or displayed formulas come up.
It works really well and is available for download for free.
"Success is going from failure to failure without loss of enthusiasm." Winston Churchill
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neptunium
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Registered: 12-12-2011
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i 've never heard of yenka! although it seems a little simplistic and i already have the EPA and chemsketch software ....but interseting
nevertheless...
greatly appriaciated
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Hexavalent
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Yenka seems simplistic, but it really does more than what they promote on the website. It can be used to test reactions and find the best conditions
before you head out to the lab and use real, expensive chemicals and equipment - for example, if I knew that a reaction would explode my flask I'd
sooner have it happen on the computer screen than in real life.
"Success is going from failure to failure without loss of enthusiasm." Winston Churchill
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neptunium
National Hazard
Posts: 989
Registered: 12-12-2011
Location: between Uranium and Plutonium
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my point exactly! i dont claim being that smart and knowledgeable...a little help and constructive critisiscm is always welcome! hell thats why im on
here!
wow 63 Mb! its gonna take a while with my weak connection!
also, a couple of years ago i came accross DEREK...its a nice toxicoly software but the price makes you want to hack it!
thanks Hex!
[Edited on 10-1-2012 by neptunium]
[Edited on 10-1-2012 by neptunium]
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