Correlations of Adsorption Energies with Physical and Structural Properties of Adsorbate Molecules

Molar Refractivity and Connectivity Index Correlations for Henry's Law Virial Coefficients of Odorous Sulfur Compounds on Carbon and for Gas-Chromatographic Retention Indices

“…Figure 2 shows a plot of ln B 2s versus the calculated ln B 2s found using Eq. [22]. Molar refractivity alone accounts for 96% of the ln B 2s variation for this set of 10 thiol and thioether molecules.…”

“…Equation [21] is of a form that more accurately reflects the form of the original starting theoretical equation than Eqs. [22] or [23]. However, Eqs.…”

“…[17] gave ln B 2s = 0.094(MR) + 1.645(χ) − 4.184 r 2 = 0.989. [22] And using the form of Eq. [13] gave ln B 2s = 0.235(MR) − 4.513 r 2 = 0.961.…”

“…However, Eqs. [22] and [23] provide simpler, more direct forms and have the advantage that they do not depend on any other correlation in the way in which Eq. [21] required an E * versus MR correlation.…”

“…A nine-variable QSRR including both topological and molecular connectivity parameters has been developed to correlate experimental and calculated relative retention times for a set of 45 anabolic steroids (17). A structural approach was found to be effective in prediction of gas-solid interactions on various surfaces (22).…”