Molecular Interactions in Binary Solvent Mixtures and Catechol in Pure, Binary Solvent Mixtures at 293.15. to 313.15 K with DFT Study

Authors(2) :-Ramesh R. Pawar , Chandrakant S. Aher

Density of water, methanol, ethanol,1-propanol and water+methanol, water+ethanol, water +1-propanol binary solvent in pure form were experimentally measured. In these same series of solvent catechol was added to make saturated solutions of catechol in water, methanol, ethanol, 1-propanol and their binary mixtures water+methanol, water+ethanol, water+1-propanol have been experimentally measured for comparative studies at (293.15 to 313.15) K temperatures and experimental density data used to calculate the excess molar volumes (VE), apparant molar volume (VΦ). Redlich−Kister Equation was used to calculate exess molar volumes (VE) to correlate with the experimental excess molar volumes (VE) of binary solvent mixture. Regressed Parameters Ai obtained from Redlich−Kister Equation were used for calculation of Partial Excess Molar Volumes at Infinite Dilution (V?iE,∞). Solvent-solvent and solute-solvent interaction was explain by using Gaussian 09 software, method applied was DFT, B3LYP 6-31(G)d.

Authors and Affiliations

Ramesh R. Pawar
Department of Physical Chemistry, M.S.G. College Malegaon Camp, India
Chandrakant S. Aher
Department of Physical Chemistry, M.S.G. College Malegaon Camp, India

DFT, Hydroquinone, Density, Excess molar volumes(VE),  Apparant molar volume (VΦ).

  1. R. S. Mahdi, Computational Methods for Study of Hydrogen Bonding Between Phenol Derivatives with Ethanol, 2009 , Asian Journal of Chemistry  Vol.     21, No. 2 , 879-884
  2. F. Zhang , Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides ,2017,Computational and Theoretical Chemistry 1117 ,81–86.
  3. Hye-Kyoung Song, Jeong-In Oh, Mu-Yong Kim, Yong-Zu Kim, In-Chull Kim and Jin-Hwan Kwak*, 1996, Journal of Antimicrobial Chemotherapy 37, 711-726.
  4. Barner, B. A. (2004) "Catechol" in Encyclopedia of Reagents for Organic Synthesis (Ed: L.Paquette), J. Wiley & Sons, New York. doi:10.1002/047084289
  5. Mydlarz, J.; Jones, A. G. 1991, Solubility and Density Isotherms for Magnesium Sulfate Heptahydrate-Water-Propan-1-ol. J. Chem. Eng. Data, 36, 119–121.
  6. Jose V. Herr´aez · R. Belda, J Solution Chem (2006) 35:1315–1328,
  7. Redlich, O.; Kister, A, T. 1948, Algebraic representation of thermodynamic properties and the classification of   solutions. Ind. Eng. Chem., 40, 345?348.
  8. Ajita Dixit1 ,Prasanna Kumar Sharma1 ,Pragya Awadhiya2, International Journal of Scientific &     Engineering Research Volume 4, Issue 2, February-2013.
  9.  I.M. Abdulagatov Lala A. Akhmedova-Azizova N.D. ,Fluid Phase Equilibria (2014),
  10. Pawar, R. R.; Nahire, S. B.; Hasan, M., 2009,Solubility and density of potsium iodide in binary   water-ethanol solvent mixtures at (298.15, 303.15, 308.15, and 313.15) K. J. Chem. Eng. Data, 54, 1935?37 .
  11. Pawar, R. R.; Golait, S. M.; Hasan, M; Sawant, A. B. 2010,Solubility and density of potassium iodide in binary water-propan-1-ol solvent mixtures at (298.15,303.15,308.15 and313.15) K. J. Chem. Eng. Data. 55, 1314?16.
  12. Kadam, U. B.; Hiray, A. P.; Sawant, A. B.; Hasan, M.,2006, Density,Viscosities, and Ultrasonic Velocity Studies of Binary Mixtures of Chloroform with Propan-1-ol and Butan-1-ol at (303.15 and 313.150) K. J. Chem. Eng. Data. 51, 60?63.
  13. Hasan, M.; Shirude, D. F.; Hiray, A. P.; Kadam, U. B.; Sawant, A. B.,2006,Densities, Viscosities and Speed of Sound Studies of Binary Mixtures of Methylbenzene with Heptan-1-ol, Octan-1-ol and Decan-1-ol at (303.15 and 313.15) K. J. Chem. Eng. Data., 51, 1922-26.

Publication Details

Published in : Volume 3 | Issue 6 | September-October 2017
Date of Publication : 2017-10-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 432-447
Manuscript Number : IJSRSET1736103
Publisher : Technoscience Academy

Print ISSN : 2395-1990, Online ISSN : 2394-4099

Cite This Article :

Ramesh R. Pawar , Chandrakant S. Aher, " Molecular Interactions in Binary Solvent Mixtures and Catechol in Pure, Binary Solvent Mixtures at 293.15. to 313.15 K with DFT Study, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 6, pp.432-447, September-October-2017.
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