The question sounds vague and non-specific because my background in chemistry is limited to undergrad college courses. However, I am interested in learning the correlations between the atom-by-atom structure of molecules (simple, complex...) and the resultant physical properties thereof.

So far, it seems most the material online directly referencing the phrases "molecular structure" and "physical properties" is in the form of highly specialized research publications. Surely, there is a Basics to the Relationships between Molecular Structure and Physical Properties 101 out there, somewhere.

Ultimately, my questions sum up to the following:

  • Where may I go to learn these things?

  • What material may I read?

  • Who might I ask?

  • Where do I begin?

Thank you very much.


Predicting (approximate) physical properties starting with molecules is complicated, below. Nobody has ever produced a way to accurately predict how molecules will pack in a crystal structure. Big Pharma is desperate to predict crystal polymorphs and their properties. Slightly vast amounts of grant funding pursued predicted super-explosive octanitrocubane. When it was finally synthesized it crystallized in a less dense crystal structure than expected, deeply disappointing the DoD.

http://www.chemspider.com/ACDLabs.aspx http://pubs.acs.org/doi/abs/10.1021/ed064p575 http://molsoft.com/mprop/

If you have a way to predict crystal structures given complex formula units, you're a big winner.

  • $\begingroup$ Until then, Accelrys and others make a fortune with their software ;) $\endgroup$ – Klaus-Dieter Warzecha Jan 29 '14 at 23:36
  • $\begingroup$ So simple crystal formation prediction is a good place to start, structure-wise. Thank you. $\endgroup$ – ca2longoria Jan 30 '14 at 0:02

Uncle Al is definitively right, especially on polymorphism.

But maybe you just want to start on a more basic level.

Check the web for some introductory information on

  • boiling points of linear hydrocarbons of different length
  • boiling points of alcohols as compared to their parent hydrocarbons
  • melting points of saturated vs unsaturated fatty acids

to get a feeling how structure and different interactions between molecules influence the physical properties.

  • $\begingroup$ Melting and boiling points, then... That sounds like a good start. Already, what I've found on listings of intermolecular forces makes most reference to those properties. Thank you. $\endgroup$ – ca2longoria Jan 30 '14 at 0:06

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