Solubility of Phenolic Compounds in Pure Water and Alcohols with FTIR and DFT Study

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

Solubility studies are significant from the point of view of understanding the science of solution. The solubility of solute in solvent depends upon the nature of solute and solvent. Also depend upon operating temperature, pressure of the system. Mole fraction solubility (xB) of studied phenolic compounds were determined at (293.15, 298.15, 303.15 & 308.15) K. FTIR spectra were recorded for pure solvents and binary solutions prepared by dissolving phenolic compound in same solvents at room temperature. For structural variation, biological activity and industrial importance we select catechol, hydroquinone and 2-naphthol as studied phenolic compounds. Spectral data used to determine various molecular interactions. Theoretical study of experimental molecules and their combinations were optimized on Window-7, Intel core i5 system. Computational study using Gaussian 09W software, DFT method, B3LYP 6-31(G)d as basis set was performed to understand the fundamental interactions between solvent-solvent and solute-solvent molecules.

Authors and Affiliations

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

Solubility, Catechol, Hydroquinone, 2-Naphthol, FTIR, DFT.

  1. R. S. Mahdi, 2009, 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, 2017, Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides,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. K. Jurica, I. Gobin, D. Kremer, D. V.  Cepo, R.J. Grubesic, I. B. Karaconji,I. Kosalec, 2017, Arbutin and its metabolite hydroquinone as the main factors in the antimicrobial effect of strawberry tree (Arbutus unedo L.) leaves, Jouranal of Herbal Medicine-172, S2210-8033(17)30020-9, DOI:
  6. Y.B. Rokade and R.Z. Sayyed,  2009, Naphthalene erivatives : a new range of antimicrobials with high therapeutic value,  Rasayan J. Chem. Vol.2, No.4, pp. 972-980.
  7. 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.
  8. Li F.Y and Zhao J.J.,2012, At Mol Sci, 1, 68.
  9. E. Mohammad and A. Kanaani, Julyuly017, The effect of solvent polarity on solubility of HMX and FOX-7: A DFT study, Indian J. of pure & applied physics, Vol. 55, pp. 490-496.
  10. R.R. Pawar, C.S. Aher, “DFT study, molecular interactions of hydroquinone in water, methanol and binary solvent mixtures of  water+methanol at different temperatures,” International Journal of Current Advanced Research, Vol. 6, Issue 11, pp 7693-7698, Nov. 2017.
  11. R.R. Pawar, C.S. Aher, “Density, excess molar volume and apparent molar volume of solution of catechol as antibacterial
  12. R.R. Pawar, C.S. Aher, J.D. Pagar, S.L. Nikam, M. Hasan, 2012, Solubily, density and solution thermodynamics of NaI in different pure solvents and binary mixtures, J. Chem. Eng. Data., 57, pp.3563?72.
  13. 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 .
  14. 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.
  15. S. B. Chattaraj, A. Chakrabortty, S. P. Sharma, S. C. Lahiri, 2015, Spectrophotometric, FTIR and theoretical studies of the charge-transfer complexes between nicotinamide and the acceptors (p-chloranil, chloranilic acid and DDQ) in acetonitrile, their association constants, thermodynamic properties and other related properties, J. Solution Chem.   doi:10.1007/s10953-015-0419-9.
  16. B. Mukesh, M. G. Sankar, M. C. Shekar, 2015, Effect of Placement of Hydroxyl Groups in Isomeric Butanol on the Behavior of Thermophysical and Spectroscopic Properties of 2-Methoxyaniline, J. Solution Chem. doi:10.1007/s10953-015-0406-1.

Publication Details

Published in : Volume 3 | Issue 8 | November-December 2017
Date of Publication : 2017-12-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 778-790
Manuscript Number : IJSRSET1738215
Publisher : Technoscience Academy

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

Cite This Article :

Ramesh R. Pawar, Chandrakant S. Aher, " Solubility of Phenolic Compounds in Pure Water and Alcohols with FTIR and DFT Study, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 8, pp.778-790, November-December-2017.
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