Isobaric Thermal Expansion Coefficient Research Articles

BF3 Complexing Phosphate/Phosphonate Ionic Liquids: Synthesis, Characterization and Thermophysical Properties.

A new group of BF3 complexing phosphate/phosphonate ionic liquids (ILs) [Emim][X(BF3)2] (X=dimethyl phosphate, diethyl phosphate, methyl phosphonate, and ethyl phosphonate) were synthesized and characterized. Key thermophysical properties of the new complex ionic liquids, including density, viscosity, conductivity, surface tension, solid-liquid phase transition, and thermal stability were determined and compared with those of [Emim][X]. Some other important thermophysical properties such as isobaric thermal expansion coefficient, molecular volume, standard molar entropy, and lattice potential energy were obtained from measured density data, and the free volume was estimated by a linear equation presented in this article, while critical temperature, normal boiling temperature, and enthalpy of vaporization were estimated from measured surface tension and density data. Furthermore, Fragility study shows that [Emim][X(BF3)2] should be considered as fragile liquids, while [Emim][X] could be considered as extremely fragile liquids. The ionicity of [Emim][X(BF3)2] was predicted by Walden rule, and the result shows that these ILs fit well with Walden law. The key features of these complex ILs are their extremely low glass transition (-95.33~-98.46 °C) without melting, considerably low viscosities (33.876~58.117 mPa ⋅ s), and high values of free volume fraction (comparable to [Omim][BF4], [Emim][NTf2], and [Emim][TCB]).

Thermodynamic investigation on the aqueous mixtures of choline chloride/propylene glycol deep eutectic solvent at T = (293.15 to 313.15) K

This work focuses on physicochemical features of the choline chloride/propylene glycol deep eutectic solvent (DES) + water mixtures by determining their density values in mono- and mixed- states over various temperatures in the range of 293.15–318.15 K. The density data obtained from measurements were utilized for the computation of various quantities such as excess molar volumes, molar volume, apparent molar volume, limiting apparent molar expansibility, and isobaric thermal expansion coefficient. Furthermore, the experimental densities were fitted to some mathematical equations such as Jouyban-Acree, Jouyban-Acreevan’t Hoff, modified Jouyban-Acree-van’t Hoff, Redlich–Kister and Emmerling. Studies of this nature can provide useful insights into solute–solvent interactions in aqueous solutions of DES, especially about to their novel application in drug solubilization.

Density and speed of sound of (iodobenzene + n-alkane) liquid mixtures at T = (288.15 to 308.15) K. Application of the Prigogine-Flory-Patterson model

(Iodobenzene + n-alkane) liquid mixtures have been studied experimentally, in terms of densities (ρ) and speeds of sound (c), and theoretically, by the application of the Prigogine-Flory-Patterson (PFP) model. The n-alkanes considered are n-heptane, n-decane, n-dodecane, and n-tetradecane. ρ and c measurements have been performed at a pressure p = 0.1 MPa and in the temperature range T = (288.15 to 308.15) K. Excess molar volumes (VmE) and excess isentropic compressibilities (κSE) have been calculated and correlated by Redlich-Kister polynomials. (∂VmE/∂T)p curves at the same (p,T) conditions have been obtained from correlated VmE values. The mixtures are characterized by the following features: (i) VmE increases with the number of carbon atoms of the n-alkane (n), being negative for n = 7, small and S-shaped with positive and negative values for n = 10, and positive for n = 12 and n = 14; (ii) κSE and (∂VmE/∂T)p are negative, increase with n and are very close to zero for n = 14. From these experimental results and the knowledge of the excess molar enthalpies of mixtures containing fluorobenzene, chlorobenzene or bromobenzene with n-alkanes, we have inferred the presence of structural effects, especially important for n = 7 and less relevant for volumetric properties as n increases. The VmE obtained are compared with those of other (halogenated benzene + n-alkane) liquid mixtures existing in the literature, namely systems with fluorobenzene, chlorobenzene, and bromobenzene. From this comparison and the analysis of the isobaric thermal expansion coefficients of the pure compounds, it is inferred that the interactional effects on VmE do not vary appreciably with the length of the n-alkane, so the observed VmE variation is fundamentally determined by the corresponding variation of the contribution from structural effects. Moreover, the application of the PFP model supports this interpretation, providing free volume contributions to VmE that vary parallelly to VmE with the length of the n-alkane, and interactional contributions that rest approximately constant independently of the n-alkane size.

Partial Differentiation and the Coefficient of Thermal Expansion: A Multivariable Calculus Activity Connecting with Chemistry

We describe the components and implementation of an activity for multivariable calculus featuring applications to the field of chemistry. This activity focuses on the isobaric thermal expansion coefficient found using partial differentiation of the volume of an ideal gas with respect to temperature as pressure is held constant. Broader goals of this activity include enhancing calculus conceptual understanding, encouraging further interdisciplinary study and exploration, and cultivating mathematicians and scientists with broader and deeper backgrounds.

P[formula omitted]T measurements of Glycols (Mono-, Di- and Triethylene glycol) up to 423.15 K and 140.0 MPa and their aqueous solutions at atmospheric pressure

The density of three glycols, namely Monoethylene glycol (MEG), Diethylene glycol (DEG), and Triethylene glycol (TEG) was measured in the temperature range from 298.15 K to 423.15 K and pressures up to 140.0 MPa using a vibrating tube density meter Anton Paar DMA-HPM, coupled with a high-pressure mPDS 5 unit. The modified Tait-Tammann equation was used to correlate the experimental density, which gave an absolute average relative deviation (AARD) of less than 0.2 %. Derived properties such as isobaric thermal expansion and isothermal compressibility coefficients were estimated and discussed. Furthermore, the density of the binary systems composed by the aforementioned glycols (1) + water (2) was also measured in the (273.15, 373.15) K temperature range at atmospheric pressure. The Cubic-Plus-Association (CPA) and the simplified version of the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equations of state were used to correlate the newly measured data, with deviations less than 3.7 % for pure component and 12.0 % for the binary systems.

Thermodynamic anomalies of water near its singular temperature of 42 °C

The anomalous behavior of such thermodynamic responses of water as isothermal compressibility, isobaric thermal expansion coefficient and isobaric heat capacity have been analyzed using reliable physical–chemical databases. The “thermodynamic tree of derivatives” has been introduced for the thermodynamic potential, being the Gibbs free energy, with a chemical potential at the vertex. The expressions for thermodynamic responses were obtained containing three contributions that are related to the derivatives of entropy, volume and internal energy with respect to thermodynamic variables. It was proved that the volume contribution could be neglected in the temperature range θ≈(0÷200) °C for water in the liquid state. The calculations also showed that the temperature dependence of the derivative -(∂V/∂P)T, which determined the isothermal water compressibility, reached its minimum value in the vicinity of a singular temperature of θ=(42.2±0.2) °C. On the basis of experimental data, a comparison of the proposed expressions for water and argon was carried out, confirming that the anomalous behavior of isothermal compressibility, isobaric expansion coefficient, and isobaric heat capacity turned out to be associated precisely with the entropy contribution in the vicinity of a singular water temperature of θ=(42.2±0.2) °C.

Ultrasonic investigation of L- leucine in aqueous electrolyte solutions

This paper reports the densities as well as thespeed of soundL-leucine (0.02 –0.20 mol /kg) in (0.1 mol /kg) aqueous medium of the electrolytes: KCl and NaClat various temperatures (283.15–293.15 K) under atmospheric pressure. Acoustic impedance (Z), free length, isobaric thermal expansion coefficient (α), adiabatic compressibility (β), isothermal compressibility (KT), and specific heat (ϒ), surface tension (σ) using experimental density and speed of sound data, hasbeen computed. The outcomes are illustrated in terms of several electrostatic and hydrophobic interactions associated withthe ternary system of electrolyte, water,and amino acid. A great number of interactions between the electrolyte and L-leucine have been confirmed by electrolyte and temperature. Positive transfer quantities indicate that ion-hydrophilic and hydrophilic-hydrophilic interactions between leucine, sodium chloride, as well as potassium chloride in anaqueous medium, predominate. Overall findings are now explained in terms of solute–solvent as well as solute–solute interactions.

Temperature dependent volumetric, viscometric and conductance studies of barium chloride in aqueous solution of citric acid: an insight into molecular interactions

Abstract Alkaline earth metal salts and citric acid both play a vital role in our daily life in terms of biological importance, so in this regard, in the present study, we calculated density, speed of sound, conductance and viscosity of barium chloride (BaCl2) in concentration range (0.01–0.12 mol kg−1) in a binary solution of 0.01 mol kg−1 citric acid in water (CA + H2O) at temperatures between 303.15 and 318.15 K with gap of 5 K. The various parameters like apparent molar volume ϕ v , limiting apparent molar volume ϕ v o , transfer volume Δ tr ϕ v o , and partial molar volume expansibilities Φ E o ${{\Phi }}_{E}^{o}$ were calculated using density data. Viscosity data has been applied to calculate relative viscosity and Jones Dole coefficient A and B. Other parameters like Molar conductance (Λ m ), Λ o m and Λ o m η o have also been calculated using conductance data. All these parameters show strong evidences of various molecular interactions in terms of ion–solvent and solute–solute interactions. The ion–solvent interactions were supported by isobaric thermal expansion coefficient α o . Structure maker/breaker behaviour is explained by Hepler’s constant ((d 2 ϕ v o /dT 2 ) p ), temperature coefficient of B ( d B / d T $dB/dT$ ) and Walden product’s temperature coefficient (d(Λ o m η o )/dT). Further these molecular interactions support structure breaking potential of present studied system.

Comment on “Computation of Isobaric Thermal Expansivity from Liquid Density Measurements. Application to Toluene”

We comment on work by Daridon et al., who proposed a novel method for computing the isobaric thermal expansion coefficient with the use of Mosteller–Tukey linearization of the density as a function of temperature. Since the mentioned work was primarily focused on the data at the standard atmospheric pressure and temperatures below the boiling point, we explore the range of validity of this approach in a more wide range of pressures and temperatures with special attention to the reproducibility of the zero temperature derivative of the expansivity at high pressures. It was found that the Daridon et al.’s method provides an accurate representation of the thermal expansion isobars in the subcritical temperature region up to the temperature where the real dependence has an inflection point. This means that the respective functional form can neither reproduce a finite maximum in the expansivity at supercritical pressures nor the divergence at the critical point. At the same time, within the method’s range of applicability, it allows detecting accurately the location of the points corresponding to the crossing of the thermal expansion isotherms that is demonstrated using the density data as well as the direct measurement of the expansivity through scanning transitiometry.

ОПРЕДЕЛЕНИЕ ПАРАМЕТРОВ УРАВНЕНИЯ СОСТОЯНИЯ МОЛЕКУЛЯРНЫХ КРИСТАЛЛОВ НА ОСНОВЕ ДИФРАКТОМЕТРИЧЕСКИХ ИССЛЕДОВАНИЙ

The paper presents the results of determining the crystal structure of PETN, hexogen, and HMX samples by X-ray diffractometry and calculations of the unit cell parameters of molecular crystals associated with the processing of X-ray diffractometry results, and experimental relationships between the unit cell volumes of molecular crystals on temperature. The obtained experimental data on the isobaric compression and expansion of the studied molecular crystals allowed us to specify the thermal component of the equations of the state of molecular crystals and obtain an expression for the isobaric thermal expansion coefficient associated with the mathematical model of the thermal component of the equations of state of molecular crystals. The obtained analytical dependence of the isobaric coefficient of thermal expansion on the temperature of the considered samples correctly describes the limiting transition to low temperatures. We propose a method of approximation for the obtained experimental relationships between temperature and the unit cell volume of the studied substances under isobaric compression/expansion based on a mathematical model of the semi-empirical equations of state of molecular crystals. This approach allowed us to obtain analytical relationships between the crystal unit cell volume and temperature, which describes the results of X-ray diffractometry of the molecular crystal samples considered in the work with an accuracy of up to 3 %.

A study on the viscosity, density, and derivative properties of 1-alkyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imides with benzo-15-crown-5 binary mixtures

The essential factors that affect the interfacial mass transfer rate of crown ether–ionic liquid systems are studied by examining the physicochemical properties of mixtures of ionic liquids with benzo-15-crown-5. In the present work, the 1-alkyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imides ionic liquids ([C2MIm][NTf2], [C3MIm][NTf2], [C4MIm][NTf2], and [C5MIm][NTf2]) are adopted as the solvent and benzo-15-crown-5 is used as the solute. A series of binary mixtures of the ionic liquid and benzo-15-crown-5, with different molar fractions of ionic liquids, is formulated by the weight method. The viscosity and density are determined for four binary mixtures of ionic liquid and benzo-15-crown-5 at atmospheric pressure in a temperature range of 298.15 to 343.15 K. The values obtained for viscosity and density are fitted with empirical equations, and the energy barrier, a-constant, and the isobaric thermal expansion coefficient are all calculated. Interactions between the ionic liquid and the solute benzo-15-crown-5 are analyzed, and the above properties are discussed by comparison with systems in which different solutes are present in the same ionic liquid. It is found that interactions between the ionic liquid and benzo-15-crown-5 in the mixtures are more intense than in mixed systems composed of ionic liquids and other solutes.

The study of intermolecular interactions in [Bmim][PF6] + 1-octyl-2-pyrrolidone binary mixtures from volumetric, acoustic, optical and spectroscopic measurements

Under 101.3 kPa pressure, the densities, speeds of sound, and refractive indices of [Bmim][PF6] + 1-octyl-2-pyrrolidone mixtures were determined experimentally over the whole composition range and at 303.15 to 323.15 K. The excess molar volumes (VmE), excess values of partial molar volumes (V¯mE), partial molar volumes at infinite dilution (V¯mE,∞), excess values of isentropic compressibility (KsE), speeds of sound (uE) and isobaric thermal expansion coefficient (αPE) have been calculated using these experimental data. The Redlich–Kister polynomial equation has been adequately fitted to the computed data. Intermolecular interactions between like and unlike molecules have been interpreted using the experimental and computed data. The Prigogine–Flory–Patterson theory of excess molar volume and IR spectroscopic studies supported the conclusions drawn from volumetric and acoustic properties.

Impact of [formula omitted] on the thermophysical and FTIR properties of protein model compounds in aqueous solutions

Ionic liquids (ILs) have gained popularity in recent years due to their wide range of applications in chemical synthesis. They can be used in advancing technologies such as protein solubilization, increased protein activity, biocatalysis replication, and enzyme stability. Because of this, ILs can shed light on the ability of proteins to maintain stability. The present paper outlines the impact of IL on the thermophysical and FTIR properties of specific protein model compounds in aqueous solutions. Thus, densities ρand viscosities ηof some protein model compounds in aqueous solutions of ionic liquid, 1-butyl-3-methylimidazolium chloride, BMImCl, at various temperatures have been carried out at atmospheric pressure. These studies are aimed at gaining new insights into the ability of biomolecules to interact with IL, which is critical for understanding protein behaviour in solutions.Various parameters such as apparent molar volumes (V∅), partial molar volumes (V2O), viscosity B-coefficients, temperature coefficients (dB/dT), transfer parameters, i.e.,ΔtrV2o and ΔtrB, interaction parameters,YAB and YABB, hydration number i.e.nH and Nh, partial molar expansibilities ∂V2O/∂TP, their second-order derivatives ∂2V2O/∂T2P, and isobaric thermal expansion coefficients (αIL) have been calculated from density and viscosity data. In aqueous BMImCl, partial molar expansibilities and temperature coefficients are used to predict the structure maker/breaker behaviour of amino acids. Volume transfer values indicate the dominance of ionic-hydrophilic interactions. Thermodynamic parameters suggest that the formation of the transition state is less favoured in the presence of BMImCl solutions. Also, the effects of the hydrophilic ionic liquid, 1-butyl-3-methylimidazolium chloride,BMImCl on the ion-hydrophilic, hydrophobic-hydrophilic, and hydrophobic-hydrophobic interactions present in ternary systems, as well as the effects of temperature and alkyl chain length, have been discussed. FTIR spectra were measured to analyze the structural changes that occurred in the system. The current work provides some important fundamental experimental data and theoretical support for further exploring the interactions of various amino acids with ILs.

Density, viscosity, refractive index and molecular interaction of polyethylene glycol 400 + 1,3-propanediamine deep eutectic solvent for CO2 capture

A new deep eutectic solvent (DES) was obtained using polyethylene glycol 400 (PEG400) as the H bond donor (HBD) and 1,3-propanediamine (PDA) as the H bond acceptor (HBA). Meanwhile, density(ρ), viscosity (η) and refractive index (nD) of (PEG400 + PDA) DES at T = (293.15 to 318.15) K with the step size of 5 K were measured under atmospheric pressure. Through the measured base data, excess molar volume (VmE), excess refractive index (nDE), viscosity deviation (Δη), deviation in molar refraction (ΔRM), refractive index deviation(ΔnD), excess Gibbs energy of activation of viscous flow (ΔG∗E), partial molar volume (V1¯ and V2¯), apparent molar volume (Vφ,1 and Vφ,2), molar isobaric thermal expansion (Ep,m) and thermal expansion coefficient (αρ), were systematically calculated and analyzed, and the Redlich-Kister (R-K) equation was used for fitting VmE, nDE, ΔRM, Δη, ΔnD, and ΔG∗E. In addition, several theoretical mixing rules related to refractive index were evaluated and compared with the experimental data. The results showed that there was a specific intermolecular hydrogen bonding interaction in (PEG400 + PDA) DES, which was systemically discussed on the basis of UV–vis, FLS, FTIR and Raman spectral technologies. At the molar fraction with the strongest intermolecular force, the maximum solubility of CO2 per 1 mol PDA was 0.99 mol CO2 at 150 mL/min CO2 flow rate.

Study of tetraalkylammonium salts in acetonitrile solutions: Transport properties, density, thermal expansion and phase transitions

The electrical conductivity of binary solutions of tetraethylammonium trifluoromethanesulfonate ([TEA][OTf]), tetraethylammonium tetrafluoroborate ([TEA][BF4]) and spiro-(1,1′)-bipyrrolidinium tetrafluoroborate ([SBP][BF4]) in acetonitrile was measured at atmospheric pressure in the temperature range of 293.15–348.15 K for different salt mole fractions. The highest electrical conductivities of the acetonitrile solutions of [TEA][BF4], [SBP][BF4] and [TEA][OTf] were 96 ± 7, 94.5 ± 0.5 and 71.6 ± 0.5 mS·cm−1, respectively, at 348.15 K. The activation energy of the conductivity for nonassociating electrolytes was calculated using the Arrhenius equation, and the activation energy of the ionic conductivity of glass-forming liquids was calculated using the Vogel-Fulcher-Tamman equation. The cation and anion diffusion coefficients in the [TEA][OTf], [TEA][BF4] and [SBP][BF4] solutions in acetonitrile were determined by the robust pulsed-gradient stimulated echo sequence technique. Experimental density data were used to calculate the isobaric thermal expansion coefficients in the temperature range of 293.15–348.15 K. The thermophysical properties (the temperatures and heats of the phase transitions and the melting temperatures) of the pure salts and their binary solutions in acetonitrile were determined by differential scanning calorimetry.

Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.

The level of accuracy that can be achieved by a force field is influenced by choices made in the interaction-function representation and in the relevant simulation parameters. These choices, referred to here as functional-form variants (FFVs), include for example the model resolution, the charge-derivation procedure, the van der Waals combination rules, the cutoff distance, and the treatment of the long-range interactions. Ideally, assessing the effect of a given FFV on the intrinsic accuracy of the force-field representation requires that only the specific FFV is changed and that this change is performed at an optimal level of parametrization, a requirement that may prove extremely challenging to achieve in practice. Here, we present a first attempt at such a comparison for one specific FFV, namely the choice of a united-atom (UA) versus an all-atom (AA) resolution in a force field for saturated acyclic (halo)alkanes. Two force-field versions (UA vs AA) are optimized in an automated way using the CombiFF approach against 961 experimental values for the pure-liquid densities ρliq and vaporization enthalpies ΔHvap of 591 compounds. For the AA force field, the torsional and third-neighbor Lennard-Jones parameters are also refined based on quantum-mechanical rotational-energy profiles. The comparison between the UA and AA resolutions is also extended to properties that have not been included as parameterization targets, namely the surface-tension coefficient γ, the isothermal compressibility κT, the isobaric thermal-expansion coefficient αP, the isobaric heat capacity cP, the static relative dielectric permittivity ϵ, the self-diffusion coefficient D, the shear viscosity η, the hydration free energy ΔGwat, and the free energy of solvation ΔGche in cyclohexane. For the target properties ρliq and ΔHvap, the UA and AA resolutions reach very similar levels of accuracy after optimization. For the nine other properties, the AA representation leads to more accurate results in terms of η; comparably accurate results in terms of γ, κT, αP, ϵ, D, and ΔGche; and less accurate results in terms of cP and ΔGwat. This work also represents a first step toward the calibration of a GROMOS-compatible force field at the AA resolution.

Prigogine-Defay ratio and its change with fictive temperature approaching the ideal glass transition

According to equilibrium thermodynamic theory, a liquid of zero configurational entropy would undergo an Ehrenfest type second order transition to another disordered structure at a temperature T2 known as the ideal glass transition temperature, but glass formation prevents one from observing it. The heat capacityCp, isothermal compressibility, κT, and isobaric thermal expansion coefficient, αp, change by an amount Δ at the Ehrenfest temperature, TEH=T2, and also at the glass transition temperature Tg. The Ehrenfest ratio RE at TEHorT2, ΔCp,EHΔκT,EHTEHVEH(Δαp,EH)2≡1. In contrast, experimentally determined Prigogine-Defay ratio, ∏P−D at Tg, ΔCpΔκTTV(Δαp)2>1, where V is the volume at the respective temperatures. Angell and Sichina [Ann. N. Y. Acad. Sci. 279 (1976) 53-67] discussed how ∏P−D would change to RE if a liquid could be cooled slowly enough to reach T2. After critically reviewing the basic aspects of RE and of experimental and theoretical values of ∏P−D, we use generic variations of ΔCp, ΔκT, ΔαP and V with the fictive temperature, Tf, and the extrapolated values of these quantities for o-terphenyl at T=T2, and calculate RE and ∏P−D. We find that RE<∏P−D, thus contributing to Angell-Sichina's discussion of the unique structure of the low temperature disordered phase. We then consider how ∏P−D would change if the entropy of a liquid were extrapolated such that it did not violate the third law of thermodynamics and there was no need for the conjecture of an Ehrenfest transition.

Effects of mixing and molecular packing on the isobaric expansivity of mixtures of n-hexane and 1-hexanol as modelled by FT-EoS, PC-SAFT and SAFT-[formula omitted] Mie

The behaviour of the isobaric coefficient of thermal expansion in liquids under high pressures is known as a long-standing challenge for equations of state especially with respect to the prediction of the isotherms’ crossing detected for this derivative thermodynamic quantity. Being based on a kind of universality revealed recently as relating the location of the crossing curve and the molecular packing fraction for pure non-polar liquids, here we explore more complicated situation of mixtures of a polar and a non-polar compound using prototypic compounds as an example. It is demonstrated that the Fluctuation Theory-based equation of State (FT-EoS), which uses the data along the ambient pressure conditions as a reference, has advantages in the predictive ability over the considered SAFT models and proposed a new approach connecting the parameters of the FT-EoS and the spinodal representation of the isobaric expansivity. At the same time, all three approaches argue in favour of the thermodynamic definition of the free volume that allows a microscopic interpretation of inputs of free space gaps and polar associations in the free volume and the packing fraction of complex mixtures.

Solvation properties of 1-butyl 2, 3-dimethyl imidazolium chloride ionic liquid in aqueous and aqueous glycine solutions at different temperatures using volumetric and compressibility parameters

Volumetric and compressibility approaches were employed in this investigation to analyse the intermolecular interactions of 1-Butyl-2,3-dimethyl imidazolium chloride in aqueous, in 0.05 mol.kg−1 aqueous glycine and 0.1095 mol.kg−1 aqueous glycine solutions over the concentration range 0.01 to 0.13 mol.kg−1 at different temperatures i.e., T= (288.15,293.15, 298.15, 303.15, 308.15, 313.15 and 318.15) K and atmospheric pressure by measuring density(ρ) and speed of sound(u) data. Various thermophysical parameters such as apparent molar volume of solute(Vϕ), limiting apparent molar volume of solute(Vϕ0), transfer limiting apparent molar volume of soluteΔtrVϕ0, Hepler's constant (∂2Vϕ0/∂T2), isentropic compressibility (κS), apparent molar isentropic compression of solute (KS,ϕ), partial molar isentropic compression of solute(KS,ϕ0) and partial molar isentropic compression of transfer of solute ΔtrKS,ϕ0 have been calculated using the corresponding thermophysical data at studied temperatures. In addition, the temperature dependence of apparent molar volume of solute has been used to determine isobaric expansivity or thermal expansion coefficient(α), apparent molar expansivity of solute Eϕ and limiting apparent molar expansivity solute Eϕ0 parameters of binary and ternary systems. The findings were described in terms of solute–solute and solute–solvent interactions.

Thermophysical properties of chloropropanes in liquid phase: Experiments and simulations

In this work, the properties of liquid 1-chloropropane, 2-chloropropane and 1,3-dichloropropane are investigated. The Span–Wagner equation of state (EoS) is used to improve the existing thermophysical properties as a function of the temperature and pressure of these chloropropanes. For 1-chloropropane and 2-chloropropane, the thermophysical properties are compared with Molecular Dynamics simulation results performed in the range of temperature 293.15–373.15 K and the range of pressure 0.1–200 MPa. In addition, for both monochloropropanes, the isobaric thermal expansion coefficient obtained from Span–Wagner EoS and MD simulations is compared with the one obtained from the recently proposed Daridon’s method.