In my research I need to see, if I mix chemical A with chemical B, then what is the outcome? if it's another chemical, then I need to see the resultant chemical's 1. Density 2. Melting point 3.reaction time 4. if it will have any risks while performing the mixing in real life (explosions, fire etc etc)

What I'm actually trying to do is: I have a specific chemical, I want to know which chemicals or solutions will produce a rock-hard precipitate or crystals by reacting with my specific chemical.

The software should be accurate too, because I will use this for my PhD. I'm not in the chemistry field but my PhD involves inorganic chemistry.

I have only basic knowledge about chemistry, please don't ask me to go and read a book of chemistry or complete a chemistry degree as there's no time for that, finding the right chemical is a fraction of my research and I'm exhausted with the PhD already :)

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    $\begingroup$ IBM's Watson (Artificial Intelligence) hasn't reached that level of sophistication yet. Yes an exhaustive literature search is a pain in the neck. $\endgroup$ – MaxW Apr 28 '20 at 0:38
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    $\begingroup$ I think this question is too broad as is. To be able to do what you describe for any two possible chemicals A and B is incredibly complicated. However if you know what A and B are, it may be a lot easier to predict or may already be known. You would probably be better served if you asked about your specific chemicals. $\endgroup$ – Tyberius Apr 28 '20 at 1:55

Predicting chemical reactions is very hard. See, for instance:

Why is predicting products of chemical reactions difficult?


Software for predicting chemical reactions

The only software that might have the capability to give useful predictions is software that has been highly optimized for a very specific subset of chemical reactions. For instance, a phamaceutical company studying a certain class of drugs might have developed proprietary internal software that helps filter out what would and wouldn't be good drug development candidates. But even that software would have difficultly attaining the degree of specificity you are looking for.

Your best bet would thus be to find an expert (ideally someone in the chemistry/chemical engineering/materials science dept. at the school where you're getting a Ph.D.), and describe exactly the type of reaction product you're looking for. That person might then be able to tell you whether it's already known, from experimental work, what combination of reactants would give you that. If so, you wouldn't have to rely on software, you'd just (with that person's guidance) need to do a literature search.

Alternately, if you could be specific about the reactants and products you had in mind, someone here (not me!) might have the expertise to tell you if it's known experimentally whether they (or a different combination) might give you what you want.


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