TY - JOUR

T1 - Prediction of 1-octanol-water partition coefficient and infinite dilution activity coefficient in water from the PR + COSMOSAC model

AU - Hsieh, Chieh Ming

AU - Lin, Shiang Tai

N1 - Funding Information:
The authors would like to thank the financial support from Grant NSC 96-2221-E-002-106 by the National Science Council of Taiwan and computation resources from the National Center for High-Performance Computing of Taiwan.

PY - 2009/11/15

Y1 - 2009/11/15

N2 - The Peng-Robinson equation of state (PR EOS) is used for the prediction of 1-octanol-water partition coefficients (KOW) and infinite dilution activity coefficients (γ∞). Unlike the conventional approach where the EOS parameters must be determined from the critical properties and acentric factor of each chemical species in addition to using some mixing rule to account for composition dependence, these parameters are determined here using a solvation model developed based on first principle COSMO calculations. Consequently, this approach, denoted as PR + COSMOSAC, requires input of only molecular connectivity and is capable of describing both temperature and pressure effects in fluid phase equilibria. It is found that the predicted mutual solubility of water and 1-octanol, the partition coefficient KOW of a third chemical and γ∞ in water are in good agreement with reported experimental data. In response to the 5th fluid challenge, linear correlation equations with the correlation coefficient (R2) better than 0.96 are developed for highly accurate predictions of properties specifically for alcohols and amines.

AB - The Peng-Robinson equation of state (PR EOS) is used for the prediction of 1-octanol-water partition coefficients (KOW) and infinite dilution activity coefficients (γ∞). Unlike the conventional approach where the EOS parameters must be determined from the critical properties and acentric factor of each chemical species in addition to using some mixing rule to account for composition dependence, these parameters are determined here using a solvation model developed based on first principle COSMO calculations. Consequently, this approach, denoted as PR + COSMOSAC, requires input of only molecular connectivity and is capable of describing both temperature and pressure effects in fluid phase equilibria. It is found that the predicted mutual solubility of water and 1-octanol, the partition coefficient KOW of a third chemical and γ∞ in water are in good agreement with reported experimental data. In response to the 5th fluid challenge, linear correlation equations with the correlation coefficient (R2) better than 0.96 are developed for highly accurate predictions of properties specifically for alcohols and amines.

KW - COSMO-SAC

KW - Infinite dilution activity coefficient

KW - Octanol-water partition coefficient

KW - Peng-Robinson equations of state

KW - Solvation free energy

UR - http://www.scopus.com/inward/record.url?scp=70049101503&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2009.06.009

DO - 10.1016/j.fluid.2009.06.009

M3 - 期刊論文

AN - SCOPUS:70049101503

VL - 285

SP - 8

EP - 14

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1-2

ER -