Solute–Solvent Interactions of Amino Acids in Aqueous 1-Propyl-3-Methylimidazolium Bromide Ionic Liquid Solutions at 298.15 K

Densities, viscosities, and refractive indices of three amino acids (glycine, L-alanine, and L-valine) in aqueous solutions of an ionic liquid, 1-propyl-3-methylimidazolium bromide, have been measured at 298.15 K. These data have been used to calculate apparent molar volumes (V _φ ), viscosity B-coefficients, and molar refractions of these mixtures. The standard partial molar volumes (V_f⁰V_{\phi}^{0}) and standard partial molar volumes of transfer (D_trV_f⁰\Delta_{\mathrm{tr}}V_{\phi}^{0}) have been determined for these amino acid solutions from these density data. The resulting values of V_f⁰V_{\phi}^{0} and D_trV_f⁰\Delta_{\mathrm{tr}}V_{\phi}^{0} for transfer of amino acids from water to aqueous ionic liquid solutions have been interpreted in terms of solute + solvent interactions. These data also indicate that hydrophobic interactions predominate in L-alanine and L-valine solutions. Linear correlations were found for both V_f⁰V_{\phi}^{0} and the viscosity B-coefficient with the number of carbon atoms in the alkyl chain of the amino acids, and have been used to estimate the contribution of the charged end groups (NH₃⁺\mathrm{NH}_{3}^{+}, COO⁻), the CH₂ group, and other alkyl chains of the amino acids. The viscosity and molar refractivity results have been used to confirm the conclusions obtained from volumetric properties.     

Volumetric Properties of Amino Acids in Aqueous N-methylacetamide Solutions at 298.15 K

The apparent molar volumes (V _φ ) of glycine, L-alanine and L-serine in aqueous 0 to 4 mol⋅kg⁻¹ N-methylacetamide (NMA) solutions have been obtained by density measurement at 298.15 K. The standard partial molar volumes (V_f⁰)V_{\phi}^{0}) and standard partial molar volumes of transfer (D_trV_f⁰)\Delta_{\mathrm{tr}}V_{\phi}^{0}) have been determined for these amino acids. It has been show that hydrophilic-hydrophilic interactions between the charged groups of the amino acids and the –CONH– group of NMA predominate for glycine and L-serine, but for L-alanine the interactions between its side group (–CH₃) and NMA predominate. The –CH₃ group of L-alanine has much more influence on the value of D_trV_f⁰\Delta_{\mathrm{tr}}V_{\phi}^{0} than that of the –OH group of L-serine. The results have been interpreted in terms of a co-sphere overlap model.     

Apparent Molar Volume and Isentropic Compressibility for the Binary Systems {Methyltrioctylammonium Bis(trifluoromethylsulfonyl)imide + Methyl Acetate or Methanol} and (Methanol + Methyl Acetate) at <Emphasis Type="Italic">T</Emphasis>=298.15, 303.15, 308.15 and 313.15 K and Atmospheric Pressure

The densities and speeds of sound for binary mixtures containing the solute ionic liquid (IL) methyltrioctylammonium bis(trifluoromethylsulfonyl)imide ([MOA]⁺[Tf₂N]⁻), solute/solvent methanol, and solvent methyl acetate have been measured at 298.15, 303.15, 308.15 and 313.15 K at atmospheric pressure. The binary mixtures studied are ([MOA]⁺[Tf₂N]⁻ + methyl acetate or methanol), and (methanol + methyl acetate). The apparent molar volume, V _φ and the apparent molar isentropic compressibility, k _φ , have been evaluated from the experimental density and speed of sound data, respectively. The parameters of a Redlich–Mayer type equation were fitted to the apparent molar volume and apparent molar isentropic compressibility data. The apparent molar volume and apparent molar isentropic compressibility at infinite dilution, V_f⁰V_{\phi}^{0} and k_f⁰k_{\phi}^{0}, respectively, of the binary solutions have also been calculated at each temperature. The infinite dilution apparent molar volume indicates that intermolecular interactions for (IL + methyl acetate) mixtures are stronger than for (IL + methanol) mixtures at all temperatures except at 298.15 K, and that V_f⁰V_{\phi}^{0} for the (IL + methyl acetate or methanol) binary systems increases with an increase in temperature. For the (methanol + methyl acetate) system the intermolecular interaction are weaker and V_f⁰V_{\phi}^{0} also increases with an increase in temperature. Values of the infinite dilution apparent molar expansibility, E_f⁰E_{\phi}^{0}, indicate that the interaction between (IL + methyl acetate) is greater than for (IL + methanol) and (methanol + methyl acetate).     

Excess Molar Volumes, Excess Viscosities and Ultrasonic Speeds of Sound of Binary Mixtures of 1,2-Dimethoxyethane with Some Aromatic Liquids at 298.15 K

Densities, viscosities and ultrasonic speeds of sound for binary mixtures of 1,2-dimethoxyethane (DME) with benzene, toluene, chlorobenzene, benzyl chloride, benzaldehyde, nitrobenzene, and aniline are reported over the entire composition range at ambient pressure and temperature (i.e., T=298.15 K and p=1.01×10⁵ Pa). These experimental data were utilized to derive the excess molar volumes (V_m^EV_{\mathrm{m}}^{\mathrm{E}}), excess viscosities (η ^E), and various acoustic parameters including the deviation in isentropic compressibility (Δκ _S ), internal pressure (π _I), and excess enthalpy (H ^E). From the excess molar volumes (V_m^EV_{\mathrm{m}}^{\mathrm{E}}), the excess partial molar volumes ([`(V)]<sub>m,1</sub><sup>E</sup>\overline{V}_{\mathrm{m},1}^{\mathrm{E}} and [`(V)]_m,2^E\overline{V}_{\mathrm{m},2}^{\mathrm{E}}) and excess partial molar volumes at infinite dilution ([`(V)]<sub>m,1</sub><sup>0,E</sup>\overline{V}_{\mathrm{m},1}^{0,\mathrm{E}} and [`(V)]_m,2^0,E\overline{V}_{\mathrm{m},2}^{0,\mathrm{E}}) were derived and discussed for each liquid component in the mixtures. The excess/deviation properties were found to be either negative or positive, depending on the molecular interactions and the nature of the liquid mixtures.     

The Partial Molar Volumes and Heat Capacities of the Arginyl Side-chain of Proteins in Aqueous Solution over the Temperature Range 288.15 to 328.15 K

Solution densities over the temperature range 288.15 to 328.15 K have been measured for aqueous solutions of N-acetylarginamide monotrifluoroacetate and sodium trifluoroacetate, from which the partial molar volumes at infinite dilution, V₂^oV_{2}^{\mathrm{o}}, were determined. The partial molar heat capacities at infinite dilution, C_p,2^oC_{p,2}^{\mathrm{o}}, were also determined for these solutes over the same temperature range. These V₂^oV_{2}^{\mathrm{o}} and C_p,2^oC_{p,2}^{\mathrm{o}} results, along with relevant data taken from the literature, have been used to calculate the contributions of the protonated arginyl side-chain to the thermodynamic properties. These new side-chain values were critically compared with those obtained previously using alternative side-chain model compounds.     

Volumetric Properties of Some Aliphatic Mono- and Dicarboxylic Acids in Water at 298.15 K

The apparent molar volumes, V _φ , of two series of homologous aliphatic carboxylic acids, H(CH₂) _n COOH [n=0–5] and (CH₂) _n (COOH)₂ [n=0–5], were determined in dilute aqueous solutions by density measurements at T=298.15 K. Densities were measured using a vibrating-tube densimeter (DMA 5000, Anton Paar, Austria) at T=298.15 K. These results were used to calculate the apparent molar volumes of each solute over the concentration range 0.0050≤m/(mol⋅kg⁻¹)≤0.3000. Values of the apparent molar volumes of undissociated acids V_f(u)⁰V_{\phi (u)}^{0} were also calculated. The variation of V_f(u)⁰V_{\phi (u)}^{0} was determined as a function of the aliphatic chain length of the studied carboxylic acids.     

Thermochemistry of 2-Aminopyridine (C<Subscript>5</Subscript>H<Subscript>6</Subscript>N<Subscript>2</Subscript>)(s)

The molar enthalpies of solution of 2-aminopyridine at various molalities were measured at T=298.15 K in double-distilled water by means of an isoperibol solution-reaction calorimeter. According to Pitzer’s theory, the molar enthalpy of solution of the title compound at infinite dilution was calculated to be D_solH_m^￥ = 14.34 kJ·mol^-1\Delta_{\mathrm{sol}}H_{\mathrm{m}}^{\infty} = 14.34~\mbox{kJ}\cdot\mbox{mol}^{-1}, and Pitzer’s ion interaction parameters b_MX^(0)L, b_MX^(1)L\beta_{\mathrm{MX}}^{(0)L}, \beta_{\mathrm{MX}}^{(1)L}, and C_MX^fLC_{\mathrm{MX}}^{\phi L} were obtained. Values of the relative apparent molar enthalpies ( ^φ L) and relative partial molar enthalpies of the compound ([`(L)]₂)\bar{L}_{2}) were derived from the experimental enthalpies of solution of the compound. The standard molar enthalpy of formation of the cation C₅H₇N₂ ⁺\mathrm{C}_{5}\mathrm{H}_{7}\mathrm{N}_{2}^{ +} in aqueous solution was calculated to be D_fH_m^o(C₅H₇N₂⁺,aq)=-(2.096±0.801) kJ·mol^-1\Delta_{\mathrm{f}}H_{\mathrm{m}}^{\mathrm{o}}(\mathrm{C}_{5}\mathrm{H}_{7}\mathrm{N}_{2}^{+},\mbox{aq})=-(2.096\pm 0.801)~\mbox{kJ}\cdot\mbox{mol}^{-1}.     

Volumetric Properties of Ethylammonium Nitrate + <Emphasis Type="Italic">γ</Emphasis>-Butyrolactone Binary Systems: Solvation Phenomena from Density and Raman Spectroscopy

The densities of binary mixtures of ethylammonium nitrate (EAN) ionic liquid (IL) and γ-butyrolactone (BL) have been measured over the entire range of concentrations at 293.15, 298.15, 303.15, 308.15, 313.15 and 318.15 K and under ambient pressure. Experimental densities were used to calculate excess molar volumes V_m^EV_{m}^{\mathrm{E}}, isobaric and excess isobaric expansion coefficients α and α ^E. The excess molar volumes have both negative and positive values, while the excess isobaric expansion coefficients are negative over the entire composition range. The V_m^EV_{m}^{\mathrm{E}} values have been fitted to the Redlich-Kister polynomial equation, and other volumetric properties such as the partial molar volumes V _mi , the excess partial molar volume V^E_miV^{\mathrm{E}}_{mi} and the partial molar volumes at infinite dilution V^￥_miV^{\infty}_{mi} were calculated. The results have been interpreted in terms of dipole-dipole interactions, hydrogen bonds formation and structural factors of these mixtures. The FT-Raman spectroscopy study of the intensity variations of some characteristic bands such as the C=O stretching band at 1763 cm⁻¹, C–O symmetric stretching band at 932 cm⁻¹ and C–C stretching band at 872 cm⁻¹ of BL has been undertaken. The solvation phenomenon is evidenced by the modifications of these band intensities due to the presence of the IL ions. Moreover, the Raman spectroscopy corroborates the volumetric study. The average number of BL molecules in the primary solvation shell of the ethylammonium cation lies between 3 and 4 depending on the temperature.     

Experimental and Theoretical Determination of the Limiting Partial Molar Volume of Indole in CCl<Subscript>4</Subscript>, Tetrahydrofuran and Acetonitrile at 293.15 K: A Comparative Study with Benzimidazole and Benzothiophene

The partial molar volumes of indole(Ind) at infinite dilution (V₂^￥V_{2}^{\infty}) in carbon tetrachloride (CCl₄), acetonitrile (ACN) and tetrahydrofuran (THF) as solvents, were estimated from densitometry measurements at 293.15 K. The results indicate that $V_{2}^{\infty}\mbox{(ACN)}>V_{2}^{\infty}\mbox{(CCl$V_{2}^{\infty}\mbox{(ACN)}>V_{2}^{\infty}\mbox{(CCl $\approx V_{2}^{\infty}\mbox{(THF)}$\approx V_{2}^{\infty}\mbox{(THF)}. The values determined in this study are close to the values calculated from reported density for Ind in the solid state. In order to make a comparison the partial molecular volume of benzimidazole (Bim) and benzothiophene (BT) in solvents with appropriate solubility were measured too, and the results have revealed that $V_{2}^{\infty}\mbox{(BT)}>V_{2}^{\infty}\mbox{(Ind)}$V_{2}^{\infty}\mbox{(BT)}>V_{2}^{\infty}\mbox{(Ind)} in CCl₄ and $V_{2}^{\infty}\mbox{(Ind)}>V_{2}^{\infty}\mbox{(Bim)}$V_{2}^{\infty}\mbox{(Ind)}>V_{2}^{\infty}\mbox{(Bim)} in THF. In this work the role of solvent reorganization around to solute cavity, and specific and nonspecific interactions on the volumetric behavior of these molecules in solution are discussed using the Terasawa-Itsuki-Arakawa model, the Lee-Graziano model, molar volumes of solutes calculated at the DFT-B3LYP/cc-pVTZ and aug-cc-pVTZ level in the gas phase and considering solvent presence with the Onsager’s reaction field, and the van der Waals volume. This analysis suggests that the molecular volumes of solutes are overestimated by the quantum methods employed in this work and that the volumetric contribution from the van der Waals components to the limiting partial molecular volumes of solutes is important, with the exception of Ind in CCl₄ where the solvent reorganization is the dominant factor.     

Volumetric Properties and Refractive Indices for Binary Mixtures of 1-Propyronitrile-3-hexylimidazolium Bromide + Ethanol at Temperatures from 293.15 to 323.15 K

Densities and refractive indices have been measured for binary mixtures of 1-propyronitrile-3-hexylimidazolium bromide + ethanol in the temperature range 293.15–323.15 K. From the experimental data the excess molar volume V ^E, refractive index deviation Δn _D, and the coefficient of thermal expansion α were calculated and fitted to fifth- and third-order Redlich–Kister type equations, respectively. Using the measured densities, the apparent molar volumes (V _ϕ ), limiting apparent molar volumes (V_f⁰V_{\phi}^{0}) and limiting apparent molar expansivities (E_f ⁰E_{\phi} ^{0}) were also determined and the details are discussed.     

Topological and Thermodynamic Investigations of Ternary Mixtures Containing Cyclic Ethers: Excess Molar Volumes

Excess molar volumes, V₁₂₃^EV_{123}^{\mathrm{E}}, of 1,3-dioxolane or 1,4-dioxane (1) + aniline (2) + benzene or toluene (3) ternary mixtures have been determined over the entire mole fraction range at 308.15 K. V₁₂₃^EV_{123}^{\mathrm{E}} data have been fitted to the Redlich-Kister equation to evaluate ternary adjustable parameters and standard deviations. The observed V₁₂₃^EV_{123}^{\mathrm{E}} data have been analyzed in terms of (i) Graph theory, (ii) Prigogine-Flory-Patterson theory, and (iii) Sanchez and Lacombe theory. It has been observed that V₁₂₃^EV_{123}^{\mathrm{E}} values predicted by Graph theory compare well with the corresponding experimental values.     

The Study of Intermolecular Interactions for <Emphasis Type="SmallCaps">dl</Emphasis>-Alanine and Glycine in Aqueous <Emphasis Type="SmallCaps">l</Emphasis>(+)-Arabinose Solutions at Different Temperatures and Ambient Pressure,Using the Volumetric Approach

Density measurements are used to calculate the apparent molar volumes V_φ, limiting apparent molar volumes \(V_{\varphi }^{0}\), limiting apparent molar volumes of transfer, \(\Delta_{\text{t}} V_{\varphi }^{0}\), limiting apparent molar expansibilities, \(E_{\varphi }^{0}\), and hydration numbers n_H, for dl-alanine and glycine in aqueous solutions of l(+)-arabinose at T?=?293.15 to 313.15 K. To obtain the limiting apparent molar volume, the V_φ values are extrapolated to zero molality using the linear form of the Redlich–Meyer equation. Also, the limiting apparent molar volumes of transfer, \(\Delta_{\text{t}} V_{\varphi }^{0}\), for the amino acids, from water to aqueous l(+)-arabinose solutions, are calculated from the \(V_{\varphi }^{0}\) values. The limiting apparent molar expansibility, \(E_{\varphi }^{0}\), values have been obtained from the first derivative of limiting apparent molar volumes with respect to temperature. Also the hydration number, n_H, for both amino acids in the ternary solutions are estimated. Possible solute–solvent interactions in the studied ternary systems are discussed.     

Volumetric Properties of Binary Mixtures of the Ionic Liquid 1-Butyl-3-Methylimidazolium Tetrafluoroborate with Aniline

The densities of binary mixtures of an ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate, [bmim][BF₄], with an aromatic compound, aniline, have been determined over the full range of compositions and over the temperature range 298.15 to 313.15 K at atmospheric pressure using a vibrating-tube densimeter (DMA4500). Excess molar volumes ( V_m^EV_{\mathrm{m}}^{\mathrm{E}} ) have been obtained from these experimental results, and were fitted by the fourth-order Redlich–Kister equation. In addition, partial molar volumes, apparent molar volumes and partial molar volumes at infinite dilution have been calculated for each component. Our results show that values of V_m^EV_{\mathrm{m}}^{\mathrm{E}} decrease slightly when the temperature increases in this system. The results have been interpreted in terms of ion-dipole interactions and structural factors of the ionic liquid and the organic molecular liquid.     

Solution Properties of Ternary D-Glucose + 1-Ethyl-3-methylimidazolium Ethyl Sulfate + Water Solutions at 298.15 K

The effect of an ionic liquid, 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm]ESO₄), on the thermophysical properties of aqueous D-glucose solutions including density, viscosity, and electrical conductivity have been investigated at 298.15 K. Using these properties, the apparent molar volumes, V _φ , the viscosity B-coefficients and the molar conductivities, Λ _m, have been computed for the ternary D-glucose + [EMIm]ESO₄+water solutions. The V _φ values were used to calculate the standard partial molar volumes, V_f⁰V_{\phi}^{0}, and transfer volumes, D_trV_f⁰\Delta_{\mathrm{tr}}V_{\phi}^{0}, of D-glucose from water to aqueous ionic liquid solutions. These volumetric parameters, for all the solutions studied, are positive and increase monotonically with increasing the concentration of [EMIm]ESO₄. These observations have been interpreted in terms of the interactions between D-glucose and ionic liquid in the aqueous solution. The viscosity data were analyzed in terms of the Jones-Dole equation to determine the values of the viscosity B-coefficients. The calculated conductometric parameters, the limiting molar conductivities, Λ ₀, the association constants, K _a, and the Walden products, Λ ₀ η, for [EMIm]ESO₄, decrease with increasing concentration of D-glucose. This trend suggests that the ions of an ionic liquid do not have the same hydrodynamic size in the presence of D-glucose molecules (ILs) and consequently provides evidence for the dehydration effect of the ionic liquid in aqueous D-glucose solutions.     

Volumetric and Viscometric Studies of <Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>′-Bis(salicylaldehyde)-1,3-diaminopropane Schiff Base (Salpr) in Ionic Liquid + DMF solutions

The apparent molar volumes and viscosities of N,N′-bis(salicylaldehyde)-1,3-diaminopropane Schiff base (Salpr) have been determined in ionic liquid {1-pentyl-3-methylimidazolium bromide ([PnMIm]Br)} + N,N-dimethylformamide (DMF) solutions at 298.15 K from density and viscosity measurements using a vibrating tube densimeter and übbelohde type viscometer, respectively. These data have been used to calculate standard partial molar volumes, V_f ⁰V_{\phi} ^{0}, transfer partial molar volumes, Δ_tr V ⁰, and viscosity B-coefficients of the solutions. The transfer partial molar volumes are negative, and decrease with increasing the concentration of ionic liquid for all of the investigated solutions. It found that this ionic liquid interacts strongly with the Schiff base (Salpr) and has desolvation effect on the Schiff base molecules.     

Calorimetric studies of interactions of some peptides with electrolytes,urea and ethanol in water at 298.15 K

The standard molar enthalpies of solution at infinite dilution \Updelta_\textsol H_\textm^￥ \Updelta_{\text{sol}} H_{\text{m}}^{\infty } of glycylglycine, dl-alanyl-dl-alanine and glycylglycylglycine in aqueous solutions of potassium chloride and ethanol as well as of glycylglycine and glycylglycylglycine in the solutions containing urea and water have been determined by calorimetry at the temperature 298.15 K. Changes of solution enthalpy, expressed in a form so-called heterotactic interaction coefficients, h_\textxy h_{\text{xy}} were used for analysis of interactions occurring between the investigated solutes in water. The group contributions illustrating the interactions of KCl, urea and ethanol with selected functional groups in the peptide molecules, namely CH₂, “pep,” and “ion” groups, were calculated and discussed.     

Study of the Volumetric Properties of the Aqueous Ionic Liquid 1-Methyl-3-pentylimidazolium Tetrafluoroborate

This paper reports the densities of aqueous solutions of the ionic liquid (IL) 1-methyl-3-pentylimidazolium tetrafluoroborate ([pmim][BF₄]) that were measured from 278.15 to 343.15 K, at intervals of 5 K, using an Anton Parr model DMA 4500 oscillating U-tube densitometer. The apparent molar volume, ^φ V _B, and the partial molar volume of [pmim][BF₄], , were calculated. The values of the apparent molar volume, ^φ V _B, were fitted to Pitzer’s model for volumetric properties by the method of least-squares, which allowed the partial molar volume of the IL at infinite dilution, , and Pitzer’s parameters, β _M,X ^(0)V and β _M,X ^(1)V , to be obtained. The small standard deviations of the fits show that Pitzer’s model is also appropriate for representing the volumetric properties of aqueous solutions of the ionic liquid [pmim][BF₄].     

Excess Molar Volumes of Ternary Mixtures of a Cyclic Ether with Aromatic Hydrocarbons at 308.15 K

Excess molar volumes, V_ijk^EV_{ijk}^{E}, are reported for ternary mixtures of tetrahydropyran (i)+benzene (j)+toluene or o- or p-xylenes (k) and tetrahydropyran (i)+toluene (j)+o- or p-xylenes (k) as a function of composition at 308.15 K. These V_ijk^EV_{ijk}^{E} values have been fitted to the Redlich–Kister equation to predict ternary adjustable parameters and standard deviations. The measured V_ijk^EV_{ijk}^{E} data have been analyzed in terms of Graph theory (which involves the topology of the constituents of mixtures). It has been observed that V_ijk^EV_{ijk}^{E} values predicted by Graph theory compare well with their corresponding experimental values.     

Thermodynamics of aqueous gallium chloride. Heats of solution and dilution at 25°C

The heat of solution of GaCl₃ and heats of dilution of single GaCl₃ solutions in water and of mixed GaCl₃−HCl solutions in HCl solutions (with a fixed HCl concentration of 0.1337 mol-kg⁻¹ HCl) up to 4 mol-kg⁻¹ GaCl₃ were measured at 25°C. While in the acid solutions hydrolysis is suppressed to below 0.5% of total gallium concentration, the measurements in water allow evaluation of the effect of hydrolysis on the relative enthalpy. The Pitzer interaction model for excess properties of aqueous electrolytes was used to interpret the change in relative enthalpy with concentration. Pitzer parameters were derived by statistical inference using ridge regression. Their physical significance is supported by the heat of solution data. The measurements yield the following results for standard heats of formation and Pitzer parameters for the relative molar enthalpy at 25°C: With these parameters the overall variance in the partial molar heat of solution at infinite dilution, extrapolated from the present experiments, is minimized to 0.35 kJ²-mol⁻², while the experimental apparent molar heats of dilution are reproduced on average within 2.7 kJ-mol⁻¹.     

Thermodynamic Study of Ternary Mixtures Containing 1-Methyl Pyrrolidin-2-one,Propan-2-ol and Benzene or Methyl Benzene or Cyclohexane

Densities, ρ ₁₂₃, and speeds of sound, u ₁₂₃, of 1-methyl pyrrolidin-2-one (1) + benzene or methyl benzene or cyclohexane (2) + propan-2-ol (3) ternary mixtures have been measured over the entire composition range at 308.15 K and atmospheric pressure. The resulting ρ ₁₂₃ and V₁₂₃^EV_{123}^{\mathrm{E}} data were utilized to predict excess isentropic compressibilities, (k_S^E)₁₂₃(\kappa_{S}^{\mathrm{E}})_{123}, of the studied (1+2+3) mixtures. The observed V₁₂₃^EV_{123}^{\mathrm{E}} and (k_S^E)₁₂₃(\kappa_{S}^{\mathrm{E}})_{123} data have been analyzed in terms of Graph theory (which involved the topology of a molecule). It has been observed that V₁₂₃^EV_{123}^{\mathrm{E}} and (k_S^E)₁₂₃(\kappa_{S}^{\mathrm{E}})_{123} values determined by Graph theory compare well with their corresponding experimental values.