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Molar refraction (Rm) and molecular polarizability (αm) have been calculated according to (ASF) method.
Each compound was represented by calculated structural descriptors that encoded atomic charge, molar refraction, hydrophobicity, and geometric features.
This in turn is related to the dipole moment, polarizability, molecular radius, specific and molar refraction, relaxation time, wave impedance, specific and molar dispersivity, dielectric susceptibility, etc.
where E is the excess molar refraction, S is the dipolarity/polarizability, A is the overall hydrogen bonding acidity, B is the overall hydrogen bonding basicity, V is the McGowan characteristic molar volume.
LSER analysis indicated on hydrogen bond basicity, McGowan volume and excess molar refraction as the most significant parameters for all AGP chromatographic retention factors and logkw values of 22 selected imidazoline drugs and derivatives.
These are excess molar refraction (Ec or a), dipolarity/polarizability (Sc or a), H-bonding acidity (Ac or a), H-bonding basicity (Bc or a), McGowan volume (Vc or a), and ionic interactions of cation (J+) and anion (J-).
Similar(50)
The volume expansivities, molar volumes (Vm), molar refractions (Rm), and free volumes (fm) values have been calculated on the basis of density and refractive index data.
Lack of data for intermolecular energy parameters and/or critical properties, acentric factors, and molar refractions limits us to the use of the simple equations of state for prediction of their solubilities in supercritical solvents.
Molar excess refraction, or the approximate measure of total volume, also appears plays a role in passive diffusion since diffusion coefficients are inversely related to molecular size, such that smaller compounds diffuse faster than larger compounds.
The variations of ΔH1∞ have been analysed in terms of probe structure through linear multiparametric correlations involving the molar volume V (or molecular refraction MR), the lowest unoccupied molecular orbital (LUMO) energy ϵL and the hydrogen-bond donating power α (Taft scale) as probe polarity descriptors.
See refraction.
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