Thermodynamic analysis for esterification of abietic acid with methanol by group-contribution method

WANG Linlin; CHEN Jianyun; LIANG Jiezhen; CHEN Xiaopeng; CHEN Yuanping; TANG Kaiwei

doi:10.3969/j.issn.0438-1157.2013.06.002

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Thermodynamic analysis for esterification of abietic acid with methanol by group-contribution method

更新时间：2025-12-10

- Thermodynamic analysis for esterification of abietic acid with methanol by group-contribution method
- CIESC Journal Issue 6, Pages: 1900-1906(2013)
- 作者机构：
  
  广西大学化学化工学院,广西石化资源加工及过程强化技术重点实验室,广西,南宁,530004
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2013.06.002
  CLC： 642.4TQ645.9+4
- Online First：05 June 2013，
  
  Published：05 June 2013
- 稿件说明：
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WANG Linlin, CHEN Jianyun, LIANG Jiezhen, et al. Thermodynamic analysis for esterification of abietic acid with methanol by group-contribution method[J]. CIESC Journal, 2013, (6): 1900-1906.
DOI：

WANG Linlin, CHEN Jianyun, LIANG Jiezhen, et al. Thermodynamic analysis for esterification of abietic acid with methanol by group-contribution method[J]. CIESC Journal, 2013, (6): 1900-1906. DOI： 10.3969/j.issn.0438-1157.2013.06.002.

摘要

以枞酸为模型化合物、枞酸与甲醇的酯化为探针反应

采用基团贡献法对枞酸与甲醇酯化反应进行了热力学分析

计算了473～653 K、0.1～20 MPa反应体系的反应焓变、反应熵变、反应Gibbs自由能变以及反应平衡常数

探讨了温度与压力对酯化反应的影响。计算结果表明

反应的焓变为-46.31～-10.10 kJ·mol-1

枞酸与甲醇的甲酯化反应为放热反应;反应Gibbs自由能变为-53.26～-25.49 kJ·mol-1

反应为自发过程;标准压力下反应平衡常数为136.32～748.89

5～20 MPa下反应平衡常数为(1.1×104)～(3.2×104)。实验结果表明

在无催化剂条件下

超/亚临界甲醇与枞酸酯化反应的转化率分别为85.94%～94.89%、73.80%～81.20%

实验结果与基团贡献法热力学计算值相一致。

Abstract

The esterification of abietic acid with methanol was selected as a probe reaction.The thermodynamics of reaction was analyzed by group-contribution method.The reaction enthalpy

entropy

Gibbs free energy and equilibrium constant were calculated in the temperature range of 473—653 K and the pressure range of 0.1—20 MPa.The effects of temperature and pressure on the reaction were also discussed.The calculation indicates that the reaction enthalpy is -46.31—-10.10 kJ·mol-1 and free energy is -53.26—-25.49 kJ·mol-1

showing an exothermic and spontaneous reaction.The equilibrium constant is 136.32—748.89 at standard pressure and (1.1×104)—(3.2×104) in the range of 5—20 MPa.The experimental results show the conversion of abietic acid of 85.94%—94.89% and 73.80%—81.20% without catalyst in super/subcritical methanol

which is in agreement with thermodynamic calculation by the group-contribution method.

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