Are the oil-water partition efficient (logP) and Topological polar surface area (TPSA) of energetic compounds related to their molecular stability? How do these parameters relate to the molecular structure?
Xian-Shuang Wang : Is there any particular type of molecular stability that you are interested in? In general, I would say that if considering e.g. the thermal stability (IMHO this would be the most relevant type of stability for energetic materials) of the molecules, both logP and TPSA will be of little help.
To exemplify, 1,3,5-trinitrobenzene, 1,1-diamino,-2,2-dinitro-ethylene and RDX have similar TPSA values of approx. 137, 143 and 147 respectively, despite varying greatly in terms of both reactivity and thermal stability. Perhaps if considering a single class of energetic materials (e.g. nitroaromatics), you may find a correlation, but cross-class correlations might not be feasible.
According to our limited understanding and practical experience, the connection between TPSA and thermal stability is not significant.
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