Sublimation enthalpy of 1-aminoadamantane: Comparison of theory and experiment.

Graphical abstract Highlights • Sublimation enthalpies are predicted using electrostatic potential model. • Model provides a good agreement with experiment except for 1-aminoadamantane. • Discrepancy may be due to not totally crystalline phase of 1-aminoadamantane. • Plastic crystals should be rejected in developing the estimation methods. Abstract The sublimation enthalpy of 1-aminoadamantane was estimated using the molecular electrostatic potential (MEP) model. An equation has been proposed that describes the relationship between the sublimation enthalpy and computed crystal density, molecular surface area plus four quantities obtained from the surface electrostatic potential. The coefficients in this equation were determined from least-squares fitting to reliable values of sublimation enthalpy of 23 adamantanes. The sublimation enthalpies estimated by MEP model agree within 4 kJ⋅mol−1 for all compounds, except for 1-aminoadamantane. The reason for a large difference between experimental and estimated sublimation enthalpy of 1-aminoadamantane is discussed. [ABSTRACT FROM AUTHOR]