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Atomic connectivity group contribution (ACGC) method for the phase transition properties part 1: critical properties
  • +4
  • Fangyou Yan,
  • Dongdong Cao,
  • Xiaojie Feng,
  • Jialiang Xiong,
  • Qiang Wang,
  • Qingzhu Jia,
  • Xia Shuqian
Fangyou Yan
Tianjin University of Science and Technology

Corresponding Author:[email protected]

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Dongdong Cao
Tianjin University of Science and Technology
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Xiaojie Feng
Tianjin University of Science and Technology
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Jialiang Xiong
Tianjin University of Science and Technology
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Qiang Wang
Tianjin University of Science and Technology
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Qingzhu Jia
Tianjin University of Science and Technology
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Xia Shuqian
Tianjin University
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Abstract

In this work, atomic connectivity group contribution (ACGC) method is developed for predicting critical properties of organic compounds. Herein, a new group defining method, namely atomic adjacent group (AAG) method, is proposed to describe the relationship between core atom and its adjacent atoms. For distinguishing isomers effectively, the shape factor (SF) is used to describe the effect of molecular shape on group, and atomic connectivity factors (ACF) are defined for describing the position of each group in a molecule. The external and internal verification methods were utilized during the modelling process. Compared with AAG model, ARE decreased by 6.82-42.57 % when SF was considered and, ARE decreased by 24.19-62.25 % when both SF and ACF were applied as using the ACGC method. Accordingly, SF and ACF are effective in improving the group contribution method and ACGC method is accurate in calculating the properties of organic compounds.