Way of determining based on atomic characteristics what to expect during reaction [closed]

Question

So I believe the question was clear, but here goes.

I would like to know the rules for determining the following properties of a molecule, and/or of a reaction it produces with another molecule or atom.

Of the molecule/atom itself

1. Explosiveness
2. Toxicity
3. Combustibility

Of the reaction

1. Releases toxic byproducts
2. Releases heat
3. Releases light
4. Explodes
5. Combusts

I want to be able to do this by the atomic structure of the molecule and/or the number of subatomic particles in the atom, to be able to predict per mole certain aspects of an interaction.

I want to be able to do this to isolate things that are hazardous or produce neato effects like flashes of light based off a rule set by running a recursive algorithm that can determine extended and simple reactions given subsets of data.

I'd also like to know based off physical properties what the necessary catalyst is to make the reaction occur, application of heat, cold, some form of solvent etc.

I just need pointed out to the proper set of principles and reading.

In physics you can plot out things based on physical properties to get a guess. That's really all I'm hoping for here. That and perhaps work that has been done to match moles of reactants to physics units such as lumens, joules (for heat) etc.

Answer 1

Chemistry is semi-empirical science. There are few laws, many semi-empirical and empirical rules and many exceptions. There is no shortcut to learn it.

First you have to memorize or search for the facts to know them. Later, when knowledge and experience comes, you will learn to see patterns in the facts, related to underlaying known or unknown rules. It will allow you to reduce the data you need to remember or search for. But there will be always a lot of behaviour that cannot be predicted from a simple rule set.

Many facts can be predicted, but it may be inaccurate and very complicated.

Answer 2

I am no expert on chemistry, or computer programming, but it seems like it might be possible to program in the bonding behavior of all the elements, polyatomic ions, and even compounds, and then compile an array (or set of arrays) of what reactions would be physically possible. The problem with this is you would have to eventually hard code in a cap for how many atoms can be in a single reaction, or else your computer would be processing for eternity and never give you a result. The other problem is it would have to be one crazy supercomputer to be able to process all that information and give you any useful answers within your lifetime.

The biggest problem however comes from the nature of chemical reactions themselves. You can take two of some of the most dangerous substances access to the general public, combine them, and get harmless salt water. (NaOH + HCl => NaCl + H₂O).

In other words, while it would be theoretically possible to calculate what chemical reactions can occur and their products, it is impossible to predict, with any degree of certainty, the properties of those products.