Is there any kind of program that is able to calculate the end result of a specific chemical reaction? Say I wanted to know what happens when you mix $\ce{HClO + NaOH}$, is there anything that could give me the answer to any question like this? Wolfram alpha works pretty good, but it doesn't give me an answer if it isn't a balanced equation, and I don't know what that means. $\ce{HClO}$ is an acid and $\ce{NaOH}$ is a base, so there has to be some reaction, balanced or not.


This is a fundamentally very difficult question. Your example of of $\ce{HClO + NaOH}$ hides several assumptions, e.g., time frame and aqueous solution, which really means some number of $\ce{HClO}$, some number of $\ce{NaOH}$, and presumably a huge number of $\ce{H2O}$. When mixing all three components a wide variety of reactions take place, e.g., disproportionation of water ($\ce{H2O + H2O -> H3O^{+} + OH^{-}}$), solvation of $\ce{NaOH}$ etc.

In general, a full exploration of all possible reactions and their barriers have to be assessed in order to make a prediction. For instance, $\ce{HClO + H2O -> HCl + O2H2}$ is a possible reaction, or $\ce{NaOH + 2 HClO -> NaCl + H2O2}$ even in the absence of extra water. The number of possible recombinations of the input materials generally increases exponentially with the number of atoms (e.g., the number of possible isomers of an n-alkane).

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    $\begingroup$ I'd like to point out that water does not disproportionate in the reaction you have mentioned. There is no change in the oxidation state of any of the atoms involved in the reaction. A better term would be autoionization : en.wikipedia.org/wiki/Self-ionization_of_water $\endgroup$ – kaliaden Mar 23 '13 at 8:58

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