Prediction of refractive index and density of deep eutectic solvents using atomic contributions

K. Shahbaz, F. S Ghareh Bagh, F. S. Mjalli, I. M. AlNashef, M. A. Hashim

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Deep eutectic solvents (DESs) are considered as potential alternatives for ionic liquids (ILs). The evaluation of DESs as new generation of solvents for various practical application requires enough knowledge about some main physical, chemical, and thermodynamic properties. In this study, due to lack of data for DESs' refractive indices, the refractive indices of twenty four DESs based on ammonium and phosphonium salts were measured and predicted using atomic contribution method. The atomic contributions data for molar refraction proposed by Wildman and Crippen which was developed for neutral compounds were employed to calculate the molar refractions of DESs. Subsequently, the refractive indices of DESs were predicted using Lorentz-Lorenz equation through the calculated DESs' molar refractions and experimental DESs' densities values. The absolute relative percentage error (ARPE) value of 0.56% and a regression coefficient (R2) value of 0.9822 both confirmed the highly possible application of the proposed method for predicting the refractive indices. In addition, the effect of DESs' composition on refractive index of DESs was investigated and it was found that the refractive index of the DESs lies between that of the salt and HBD. Moreover, the densities of DESs were also predicted using Lorentz-Lorenz equation employing the calculated molar refraction and values of experimental DESs' refractive indices. The ARPE of 1.43% shows that this method for prediction of densities of the synthesized DESs is applicable as well.

Original languageEnglish
Pages (from-to)304-311
Number of pages8
JournalFluid Phase Equilibria
Volume354
DOIs
Publication statusPublished - Sep 5 2013

Fingerprint

eutectics
Eutectics
Refractive index
refractivity
predictions
Refraction
refraction
Salts
salts
regression coefficients
Ionic Liquids
Ammonium Compounds
Ionic liquids
chemical properties
Chemical properties
Thermodynamic properties
thermodynamic properties
Physical properties
physical properties

Keywords

  • Atomic contributions
  • Deep eutectic solvents
  • Density
  • Molar refraction
  • Prediction
  • Refractive index

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Prediction of refractive index and density of deep eutectic solvents using atomic contributions. / Shahbaz, K.; Bagh, F. S Ghareh; Mjalli, F. S.; AlNashef, I. M.; Hashim, M. A.

In: Fluid Phase Equilibria, Vol. 354, 05.09.2013, p. 304-311.

Research output: Contribution to journalArticle

Shahbaz, K. ; Bagh, F. S Ghareh ; Mjalli, F. S. ; AlNashef, I. M. ; Hashim, M. A. / Prediction of refractive index and density of deep eutectic solvents using atomic contributions. In: Fluid Phase Equilibria. 2013 ; Vol. 354. pp. 304-311.
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