Estimation of Acentric Factor of Organic Compounds with Corresponding States Group Contribution Method
YI Shou-zhi, Yuanyuan Jia, Peisheng Ma
Abstract
YI Shou-zhi, Yuanyuan Jia, Peisheng Ma
Abstract
A new estimation method was proposed by combining the corresponding state principle with the group contribution method through introducing the concept of assumed-critical properties. Combining it with the Reidel equation, a new acentric factor correlation equation (CSGC-Reidel) was developed. Contribution values of 70 groups were obtained by correlating acentric factor data of 228 organic compounds of 14 type substances including saturated hydrocarbons, unsaturated hydrocarbons, cyclanes, aromatics, oxygen compounds, nitrogen compounds, halohydrocarbons, etc. The average error of acentric factor is 3.52% between the literature data and the predicated with the new estimation method.
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A new estimation method was proposed by combining the corresponding state principle with the group contribution method through introducing the concept of assumed-critical properties. Combining it with the Reidel equation, a new acentric factor correlation equation (CSGC-Reidel) was developed. Contribution values of 70 groups were obtained by correlating acentric factor data of 228 organic compounds of 14 type substances including saturated hydrocarbons, unsaturated hydrocarbons, cyclanes, aromatics, oxygen compounds, nitrogen compounds, halohydrocarbons, etc. The average error of acentric factor is 3.52% between the literature data and the predicated with the new estimation method.
Key concepts: Acentric factor, Group contribution method, Group (periodic table), Chemistry, Equation of state, Computational chemistry, Thermodynamics, Organic chemistry