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Estimation of DISQUAC interaction parameters for low molecular mass analogues of polymers: Chloroalkane + ester mixtures

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Abstract

Literature data for vapor-liquid equilibria, activity coefficients at infinite dilution and enthalpies of mixing of 1-chloroalkanes or α,ω-dichloroalkanes + alkyl alkanoates were examined on the basis of the DISQUAC group-contribution model. The interaction parameters for the COO/CI contacts are reported. The quasi-chemical parameters of 1-chloroalkane or long chain α,ω-dichloroalkanes are zero but become increasingly negative for short chain α,ω-dichloroalkanes. The model provides a fairly consistent description of the experiment data. The properties of many other systems can be predicted using the same set of parameters.

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Abbreviations

a, d, k :

aliphatic, chloric, and carboxylate type surfaces, respectively

C st,1 andC st,2 :

coefficients use to express the interchange energies. as a function of temperature

g st :

Gibbs energy interchange parameter between surfacess andt

h st :

enthalpy interchange parameter between surfacess andt

m, u, v :

number of CH2-groups in molecules

q i :

total relative area of molecule type i

r i :

total relative volume of molecule type i

x i :

mole fraction of component i

z :

coordination number

A G :

group surface

V G :

group volume

X :

contact surface

αsi :

molecular surface fraction of groups on a molecule of type i

γ ∞1 :

activity coefficient of component i at infinite dilution

φi :

volume fraction of component i

µi :

chemical potential of component i

ζ:

surface fraction of component i in the mixture

comb:

combinational

dis:

dispersive

int:

interaction

quac:

quasi-chemical

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Author notes

  1. G. Avedis

    Present address: Chemistry Department, Faculty of Sciences, Aleppo University, Aleppo, Syria

  2. J. Fernandez

    Present address: Departamento de Fisica Aplicada, University of Santiago de Compostela, Spain

Authors and Affiliations

  1. Laboratoire de Thermodynamique et Génie Chimique, URA CNRS 434, Université Blaise Pascal, F-63177, Aubière, France

    G. Avedis & J. -P. E. Grolier

  2. Institut de Topologie et de Dynamique des Systemes, ITODYS CNRS, Université Paris VII, F-75005, Paris, France

    J. Fernandez & H. V. Kehiaian

Authors
  1. G. Avedis
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  2. J. -P. E. Grolier
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  3. J. Fernandez
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  4. H. V. Kehiaian
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Avedis, G., Grolier, J.P.E., Fernandez, J. et al. Estimation of DISQUAC interaction parameters for low molecular mass analogues of polymers: Chloroalkane + ester mixtures. J Solution Chem 23, 135–152 (1994). https://doi.org/10.1007/BF00973542

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  • DOI: https://doi.org/10.1007/BF00973542

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