Abstract
AbstractA universal cohesive energy estimation equation for neutral molecules based on COSMO (COSMO‐UCE) was developed in this work; which comprises contributions from dispersive (nonpolar), polar (electrostatic) and hydrogen‐bonding interactions, and takes into account the influence of local segment surface charge density profile and entire molecule stereo charge distribution (dipole and quadrupole moment) on coulombic and hydrogen‐bonding interaction energy calculations. We have examined this model for the molar cohesive energy of pure liquids, gases, and ionic liquids (ILs) with successful results, which indicates that this model is reliable for calculating the molar cohesive energy of conventional fluids (nonpolar, polar, and hydrogen‐bonding liquids and gases) and ILs. This model can be used for solubility parameter calculations and solvent selections for chemical separation process (gas absorption and liquid–liquid extraction).
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