Electra
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Online chemical structure analysis?
I've played around when ChemSpider. For a lot of molecules it can give predicted boiling/melting points and that sort of related data, but is there
any sort of program I can buy or download, or use online, that can analyse a chemical structure of a hypothetical molecule and predict properties
about it?
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TheChemiKid
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Well, there is Avogadro. This can model compounds, and tell how many kJ per mole it takes to synthesize the compound.
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Electra
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Interesting! Thanks for this!
Do you know if this program can predict boiling/melting points, or pKa values?
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kavu
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It doesn't actually tell that. The energy is just a measure of the systems potential energy with a given force field. To get to melting
points/pchemical data you need to have more sophisticated calculations. You could in theory run ab initio calculations to give you melting points, but
that's immensely complex.
Usually for properties like pKa, melting points and so on statistical stuff is used. Some structural databases like reaxys can give sophisticated
guesses on these properties, but it's hardly a trivial thing to do.
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Electra
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Is it possible to submit various molecule structures to these databases and have calculations run on it?
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kristofvagyok
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Quote: Originally posted by Electra  | | Is it possible to submit various molecule structures to these databases and have calculations run on it? |
Sure, it only depends, that what kind of calculations would be needed. There are several software that could calculate a few things, just a few from
these: ChemDraw, Spartan, Gaussian.
The problem is, that it should be figured out, that what and how could be calculated. So if you are new in this, that it will take a few day, to
calculate something useful.
P.S.: is here anyone who can predict a enthalpy of vaporization/boiling point or something like that for organics? I would need some data for not yet
described compounds...
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