Evaluation of molecular interactions in binary mixtures comprising ethylene and di-ethylene glycol with ethyl lactate through thermophysical and spectroscopic studies

doi:10.1016/j.molliq.2021.117626

Journal of Molecular Liquids

Volume 343, 1 December 2021, 117626

https://doi.org/10.1016/j.molliq.2021.117626 Get rights and content

Highlights

•
Variation in thermophysical properties on mixing ethyl lactate with glycols has been reported.
•
Excess molar volumes have been analyzed via Graph theory and PFP theory.
•
The structural changes of molecules in mixed state have been discussed.
•
Spectroscopic studies have been performed to specify the interactions.

Abstract

In this article, the study of molecular interactions in liquid systems containing industrially and biologically important solvents with minimal environmental damage has been done. Density ( $ρ$ ) and refractive index ( $n_{D}$ ) of binary systems comprising ethyl lactate (EL) + ethylene glycol (EG) and di-ethylene glycol (DEG) at various mole fractions and T = (298.15 to 313.15) K along with pure components have been measured. The observed parameters were further used for determination of excess molar volumes ( $V_{m}^{E}$ ), partial molar volumes ( ${\bar{V}}_{m}$ ), excess partial molar volumes ( ${\bar{V}}_{m}^{E}$ ), deviations in refractive index ( $Δ_{ϕ} n_{D}$ ) and deviations in molar refraction ( $Δ_{ϕ} R_{M}$ ). Redlich-Kister coefficients along with standard deviations have been obtained by approximation of data to polynomial equation. The obtained $V_{m}^{E}$ results have been investigated theoretically by means of Prigogine-Flory-Patterson (PFP) and Graph theories to estimate type and nature of interactions among constituent molecules which can be used to explain the changes in physicochemical properties of the mixtures. By analysing experimental data in light of PFP Theory, Interactional and characteristic pressure contributions have been found negative values for both the binary systems whereas free volume contribution possess positive sign. The structural variation of the components in the mixtures due to change in molecular interactions has been discussed by Graph theory. Fourier Transform InfraRed (FT-IR) studies have also been performed for pure and equimolar mixtures to enlighten the experimental outcomes. It confirmed the rupture of pre-existing bonding in lactate and the formation of new hydrogen bonds with glycols.

Graphical abstract

Introduction

The growing social attention to the conservation of nature has pushed the researchers into a radically new paradigm, in which pollution prevention is the main concern [1]. A major concern with regard to sustainability is the release of hazardous substances into the environment due to Volatile Organic Compounds (VOCs) [2], [3], [4]. The search for environment friendly solvents has triggered an inclined interest towards lactate esters, which are completely biodegradable solvents derived from natural sources. These are potential candidates with no toxicity to replace numerous solvents including cancer-causing methylene chloride, ozone-depleting chlorofluorocarbons, etc. [5], [6], [7]. EL has evolved as ‘green’ solvent substitute to toxic industrial solvents because of its desirable features such as negligible volatility, low viscosity, higher degree of safety, wide liquid temperature range (247–424 K), ozone-friendly, non-corrosive and non-carcinogenic behaviour [5], [6], [8], [9]. EL exhibits both H-bond donor and acceptor site due to presence of hydroxyl and ester groups. It may solubilise both polar and non-polar compounds because of possibility of intra- as well as inter-molecular associations [5], [10], [11]. It has promising applications in organic synthesis, perfumes, ink and coating industry [6]. EG is a polar molecule with three-dimensional network of hydrogen bonded molecules. It is completely soluble in water and other polar solvents having hydrogen bonding (H-bonding). It is a significant industrial solvent with diverse applications in fields like antifreeze mixtures, hydraulic brake systems, paint and plastic industries etc. [12], [13], [14]. Moghayedi et al studied the antibacterial activity of EG and it was found that 25% EG inhibited the bacterial growth within 4 h which entitles it as a bactericidal agent [15]. DEG, another member of same class is widely used in the manufacture of plasticizers, polyester resins and several organic compounds (morpholine and 1, 4-dioxane etc.). It acts as a solvent for dyes, resins, oils and other organic moieties [16]. So, the study of their mixed systems exhibiting hydrogen bond interactions are exciting as well as significant from theoretical and practical point of view.

Liquid mixtures offer a wide range of properties which make them potential candidate for various chemical and biological processes in industries. Their immense importance can be seen in various engineering applications like tuneable reaction media, fluid flow, heat or matter transfer, equipment designing, etc. [17], [18], [19], [20], [21]. The knowledge of thermophysical properties of multicomponent solvents enable us to understand the strength and nature of existing interactions in pure and mixed state. The deviations from ideal state of liquid systems are a consequence of difference in their molecular size, shape and structure and all these changes are attributed to change in molecular interactions between the constituents [9]. However, the properties of these mixtures are not only reliant on existing interactions, but also effected by variation in structure of the molecular entities that arises from changes in molar and free volumes. The solution behavior can be studied by observing $ρ$ and analyzing intermolecular interactions through quantitative evaluation of partial and excess molar volumes. Excess properties provide an excellent pathway to explain non-ideal behavior characterized by specific or non-specific interactions. FT-IR data complements the experimental study to get necessary information about type of molecular interactions. The measurement of $n_{D}$ and calculation of $Δ_{ϕ} R_{M}$ also give information about polarizability and molecular interactions occurring in solutions. The molar refractions and polarizability data for aqueous solutions of drugs are often studied to get necessary information about biochemical processes for their application in pharmaceutics. $Δ_{ϕ} R_{M}$ is highly used in Quantitative Structure Activity Relationship (QSAR) studies to design drugs [22]. Sawale et al derived the polarizability data of antiemetic drug solutions by measuring their $ρ$ and $n_{D}$ [23]. Also, the thermodynamic behaviour of glycol containing systems directly affects flow behaviour in the petroleum industry [13]. Therefore, the knowledge of intermolecular interactions of EL with glycols (EG and DEG) will be remarkable owing to their probable applications in various fields.

There are quite a few reports about the experimental data of thermodynamic behavior for multicomponent liquid mixtures including EL or EG with water/other organic solvents [24], [25], [26], [27], [28], but the available literature lacks such investigation of mixtures containing EL with glycols. So, it was worthwhile to measure $ρ$ and $n_{D}$ of EL (1) + EG/DEG (2) mixtures. Various parameters such as $V_{m}^{E}$ , ${\bar{V}}_{m}$ , ${\bar{V}}_{m}^{E}$ , $Δ_{ϕ} n_{D}$ and $Δ_{ϕ} R_{M}$ were determined by experimental data. The variations of these derived parameters as a function of composition and temperature have been presented graphically and their deviations are analytically studied to get inference about intermolecular interactions existing in pure liquids and their mixtures.

Section snippets

Materials

Details of all the chemical substances, such as sources, CAS registration number, percentage purity and analysis method as per the supplier are given in Table 1. EL and DEG were supplied by HiMedia Laboratories Pvt. Ltd. EG was supplied by Thomas Bakers Chemicals Pvt. Ltd. The purities were ensured by Gas chromatography (GC) for all the solvents. These were used as such without any further purification because the impurity levels were negligible so that there was not a significant effect on

PFP theory

PFP theory [60] states that $V_{m}^{E}$ is presented by contribution (cont.) of three terms:

(a)
interactional cont., $V_{m}^{E}$ (int);
(b)
free volume cont., $V_{m}^{E}$ (fv);
(c)
internal pressure cont., $V_{m}^{E}$ (P*)

The $V_{m}^{E}$ in terms of summation of abovementioned contributions is expressed by Eq. (15): $\frac{V_{m}^{E}}{x_{1} V_{1}^{*} + x_{2} V_{2}^{*}} = [V_{m}^{E} (int) + V_{m}^{E} (f v) + V_{m}^{E} (P^{*})]$

The three components can be derived from different relations as stated in Eq. (16): $\frac{V_{m}^{E}}{x_{1} V_{1}^{*} + x_{2} V_{2}^{*}} = [\begin{matrix} \frac{ψ_{1} θ_{2} χ_{12} ({\tilde{V}}^{1 / 3} - 1) {\tilde{V}}^{2 / 3}}{[(4 / 3) {\tilde{V}}^{- 1 / 3} - 1] P_{1}^{*}} + \frac{- {({\tilde{V}}_{1} - {\tilde{V}}_{2})}^{2} ψ_{1} ψ_{2} [(14 / 9) {\tilde{V}}^{- 1 / 3} - 1]}{[(4 / 3) {\tilde{V}}^{- 1 / 3} - 1] \tilde{V}} \\ + ({\tilde{V}}_{1} - {\tilde{V}}_{2}) ψ_{1} \end{matrix}]$

Density and refractive index

The density of a compound is the measure of its compactness. Higher $ρ$ values indicate presence of an efficiently packed compound. The $ρ$ values of pure components in this study varies in the order:

EL < EG < DEG. The refractive index of a compound defines its capability to refract light as it travels from one medium to other. The higher values of $n_{D}$ indicate more tight packing or in general denser compound. So, it follows same order as $ρ$ for pure liquids. The absolute values of $ρ$ and $n_{D}$ for

Conclusion and future scope

In this work, the raw data obtained by measurement of $ρ$ and $n_{D}$ of mixed solutions (ethyl lactate + ethylene glycol/ di-ethylene glycol) has been used for further investigation. Evaluation of $V_{m}^{E}$ , ${\bar{V}}_{m}$ , ${\bar{V}}_{m}^{E}$ , $Δ_{ϕ} n_{D}$ and $Δ_{ϕ} R_{M}$ has been carried out. Both the studied mixtures demonstrated non-ideal behaviour. The deviations caused by slight variation in the environment of components upon mixing produced significant results. All the studied parameters unanimously supported the fact that there was

CRediT authorship contribution statement

Jyoti Kataria: Conceptualization, Methodology, Supervision, Writing – review & editing. Pooja Rani: Methodology, Data curation, Investigation, Formal analysis, Software, Writing – original draft. Pooja Devi: Methodology, Formal analysis, Software.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgments

The corresponding author (Jyoti Kataria) is grateful to Chairman, Department of Chemistry, Guru Jambheshwar University of Science & Technology, Hisar-125001, Haryana, India for providing required facilities. Pooja Rani and Pooja Devi are grateful to National agencies (University Grants Commission (UGC) and Council of Scientific & Industrial Research (CSIR), New Delhi) respectively, for providing monetary assistance through research fellowships. The authors acknowledge Materials Research Centre-

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Citation Excerpt :
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¹: Assistant Professor, Guru Jambheshwsar University of Science & Technology, Hisar (125001), Haryana, India.

²: Research Scholar

³: Research Scholar

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Evaluation of molecular interactions in binary mixtures comprising ethylene and di-ethylene glycol with ethyl lactate through thermophysical and spectroscopic studies

Highlights

Abstract

Graphical abstract

Introduction

Section snippets

Materials

PFP theory

Density and refractive index

Conclusion and future scope

CRediT authorship contribution statement

Declaration of Competing Interest

Acknowledgments

Fluid Phase Equilib.

Thermochim. Acta

Chem. Phys. Lett.

J. Chem. Thermodyn.

Microb. Pathog.

J. Chem. Thermodyn.

Thermochim. Acta

J. Chem. Thermodyn.

J. Mol. Liq.

J. Chem. Thermodyn.

J. Mol. Liq.

Fluid Phase Equilib.

Fluid Phase Equilib.

Fluid Phase Equilib.

Fluid Phase Equilib.

Fluid Phase Equilib.

Fluid Phase Equilib.

J. Chem. Thermodyn.

J. Chem. Thermodyn.

J. Chem. Thermodyn.

J. Mol. Liq.

J. Mol. Liq.

J. Mol. Liq.

J. Mol. Liq.

Thermochim. Acta

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Ethyl lactate as a solvent: Properties, applications and production processes – A review

Green Chem.

Ethyl lactate: A green solvent for olefin metathesis

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