Two old, but still useful books:
http://books.google.hu/books/about/Physical_Properties_of_Molecular_Crystal.html?id=oSxCAAAAIAAJ&redir_esc=y
http://www.sciencedirect.com/science/book/9780080548197
The books suggested by the Dr. Banhegyi are excellent places to start. My own research involved trying to stuff drug molecules into pores for controlled release systems. What systems/solvents are you using specifically. We can help to narrow down the choices with this information. I personally used hydrodynamic radius of the guest molecule coupled with calculations of the Stern layer/slipping plane of the host to determine whether or not something would fit.
I think you can use any computational software which can give data related to the volume of the molecule. You have to correlate the pore size of the substrate and the size of the fitting molecule inorder to design a suitable moiety which can be best incorporated to the substrate system.
it is exactly depending on the phase of the molecule, is it solid, liquid or gas. However, in approximation way, you can apply density (d) concept that commonly define as d = mass in gram/volume in cm3 (d= m/V). Using this concept, you can use a picnometer to measure the desity of solid and liquid molecule. Here, you must convert mass of the molecules from gram to mole (applying molecular weight) and then to the amount of molecular particles (applying Avogadro number). From the last calculation you will be able to calculate a volume of the picnometer occupied by each molecule in average. In particular gas molecule, you must determine its density under pressure and temperature exactly recorded. In this case, the gas can be assumed is an ideal gas so that PV=nRT formula can be applied to determined the densiy of associated gas through a curve correlated P versus T. A slope of the curve will be density /molecular weight of gas, then density of gas (d) = slope x molecular weight of gas. Thus, mass of gas can be determined based on d = m/V. Finally, as the previous way (as in solid and liquid) you can calculate volume of picnometer occupied by one molecule of gas in average. I think it is the most simple way to determine a volume occupied by a molecule you mean.
hi
pls download the attached paper will help you
to calculate lattice potential energy, molecular volume , cation volume
best regards
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