Author:
Mahmoudabadi Samane Zarei,Pazuki Gholamreza
Abstract
AbstractThe present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.
Funder
Iran National Science Foundation
Publisher
Springer Science and Business Media LLC
Reference43 articles.
1. Quantum Chemistry in Engineering Thermodynamics, in Thermodynamic Models for Industrial Applications. 2010. p. 525–549.
2. Klamt, A. & Schuurmann, G. Chem Soc Perkin Trans 2 1993, 5, 799;(b) Baldridge, K. Klamt. A. J. Chem. Phys. 106, 6622 (1997).
3. Wang, S., Lin, S.-T., Watanasiri, S. & Chen, C.-C. Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations. Fluid Phase Equilib. 276(1), 37–45 (2009).
4. Reflex Plus, D., Materials Studio, DMol. 3, CASTEP. 2001, Accelrys Inc.: San Diego.
5. Klamt, A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 99(7), 2224–2235 (1995).
Cited by
24 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献