Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method

Zhao Mingrui; Peng Peng

doi:doi:10.11648/j.jddmc.20230902.12

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Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method

Zhao Mingrui, Peng Peng

Published in Journal of Drug Design and Medicinal Chemistry (Volume 9, Issue 2)

Received: 27 June 2023 Accepted: 13 July 2023 Published: 31 August 2023

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Abstract

Objective: Amlodipine is the third-generation Calcium channel antagonist of dihydropyridine. which belongs to the first-line antihypertensive drug in clinic and used as racemate and levoisomer. The antihypertensive effection of levo-Amlodipine is twice as much as that of racemate. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. In order to provide data support for the separation and industrial production of Amlodipine, the thermodynamic parameters of Amlodipine were estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. The physical properties of Amlodipine, such as the melting boiling point, are generally related to the structure of matter. In this paper, by comparing the measurement of melting boiling point with the estimated value of group contribution method, it is shown that the group contribution method is reasonable to split the group, and the values of other thermodynamic properties estimated by the group contribution method have a certain degree of credibility, it can be used to calculate physical properties in industrial production. Method: The structure of Amlodipine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Amlodipine. Result: the standard formation enthalpy of Amlodipine is -143.4KJ•mol^-1, standard molar isobaric heat capacity of Amlodipine is108500J•K^-1•mol^-1, and residual entropy of Amlodipine is349.86J•K^-1•mol^-1. The melting temperature of Amlodipine was also estimated by Joback group contribution method at 1188.74 K, which was 230°C (503.15 K) measured by experiment and average relative error nearly4.05%. The boiling point temperature of Amlodipine was estimated by Joback method is 1005.97 K, which was 527.2°C (800.35 K) by measured. The average relative error ARD is 2.57%. Conclusion: The results show that the thermodynamic parameters of Amlodipine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Amlodipine, and it quite fit with the melting point after revised.

Published in	Journal of Drug Design and Medicinal Chemistry (Volume 9, Issue 2)
DOI	10.11648/j.jddmc.20230902.12
Page(s)	23-28
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Antihypertensive Drug, Amlodipine, Group Contribution Method, Standard Enthalpy of Formation Method, Group Contribution Method, Joback Method

References

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[14]	Wu Hongmei, Li Huiting, Li Yongcheng, Wang Hongqing, Wang Meng. Prediction of glass transition temperature of poly (m-phthaloyl-p-phenylenediamine) based on group contribution method and Molecular dynamics method. Journal of college chemistry, 2019, 40 (01): 180-186.
[15]	Che Chunwen, Yin Yonggao. A group-contribution model for gas-liquid equilibria of non-azeotropic refrigerants. Journal of Engineering Thermophysics, 2021, 42 (12): 3113-3118.
[16]	Ming-rui Zhao, Hongjie Wang, Shuyu Wang, et al. Thermodynamic properties of diosgenin determined by oxygen-bomb calorimetry and DSC, Russian Journal of Physical Chemistry A, 2014, 12 (88): 1081-1084.
[17]	Dong Yajuan, Hui Zhiqian, Rong Zongming. The HLB value of Poly (ethylene glycol) monomethyl ether-poly (lactic acid) amphiphilic block copolymer was estimated by group contribution method. Journal of East China University of Science and Technology Science, 2017, 43 (05): 640-646.
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APA Style

Zhao Mingrui, Peng Peng. (2023). Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. Journal of Drug Design and Medicinal Chemistry, 9(2), 23-28. https://doi.org/10.11648/j.jddmc.20230902.12

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ACS Style

Zhao Mingrui; Peng Peng. Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. J. Drug Des. Med. Chem. 2023, 9(2), 23-28. doi: 10.11648/j.jddmc.20230902.12

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AMA Style

Zhao Mingrui, Peng Peng. Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. J Drug Des Med Chem. 2023;9(2):23-28. doi: 10.11648/j.jddmc.20230902.12

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@article{10.11648/j.jddmc.20230902.12,
  author = {Zhao Mingrui and Peng Peng},
  title = {Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method},
  journal = {Journal of Drug Design and Medicinal Chemistry},
  volume = {9},
  number = {2},
  pages = {23-28},
  doi = {10.11648/j.jddmc.20230902.12},
  url = {https://doi.org/10.11648/j.jddmc.20230902.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jddmc.20230902.12},
  abstract = {Objective: Amlodipine is the third-generation Calcium channel antagonist of dihydropyridine. which belongs to the first-line antihypertensive drug in clinic and used as racemate and levoisomer. The antihypertensive effection of levo-Amlodipine is twice as much as that of racemate. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. In order to provide data support for the separation and industrial production of Amlodipine, the thermodynamic parameters of Amlodipine were estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. The physical properties of Amlodipine, such as the melting boiling point, are generally related to the structure of matter. In this paper, by comparing the measurement of melting boiling point with the estimated value of group contribution method, it is shown that the group contribution method is reasonable to split the group, and the values of other thermodynamic properties estimated by the group contribution method have a certain degree of credibility, it can be used to calculate physical properties in industrial production. Method: The structure of Amlodipine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Amlodipine. Result: the standard formation enthalpy of Amlodipine is -143.4KJ•mol-1, standard molar isobaric heat capacity of Amlodipine is108500J•K-1•mol-1, and residual entropy of Amlodipine is349.86J•K-1•mol-1. The melting temperature of Amlodipine was also estimated by Joback group contribution method at 1188.74 K, which was 230°C (503.15 K) measured by experiment and average relative error nearly4.05%. The boiling point temperature of Amlodipine was estimated by Joback method is 1005.97 K, which was 527.2°C (800.35 K) by measured. The average relative error ARD is 2.57%. Conclusion: The results show that the thermodynamic parameters of Amlodipine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Amlodipine, and it quite fit with the melting point after revised.},
 year = {2023}
}

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TY  - JOUR
T1  - Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method
AU  - Zhao Mingrui
AU  - Peng Peng
Y1  - 2023/08/31
PY  - 2023
N1  - https://doi.org/10.11648/j.jddmc.20230902.12
DO  - 10.11648/j.jddmc.20230902.12
T2  - Journal of Drug Design and Medicinal Chemistry
JF  - Journal of Drug Design and Medicinal Chemistry
JO  - Journal of Drug Design and Medicinal Chemistry
SP  - 23
EP  - 28
PB  - Science Publishing Group
SN  - 2472-3576
UR  - https://doi.org/10.11648/j.jddmc.20230902.12
AB  - Objective: Amlodipine is the third-generation Calcium channel antagonist of dihydropyridine. which belongs to the first-line antihypertensive drug in clinic and used as racemate and levoisomer. The antihypertensive effection of levo-Amlodipine is twice as much as that of racemate. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. In order to provide data support for the separation and industrial production of Amlodipine, the thermodynamic parameters of Amlodipine were estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. The physical properties of Amlodipine, such as the melting boiling point, are generally related to the structure of matter. In this paper, by comparing the measurement of melting boiling point with the estimated value of group contribution method, it is shown that the group contribution method is reasonable to split the group, and the values of other thermodynamic properties estimated by the group contribution method have a certain degree of credibility, it can be used to calculate physical properties in industrial production. Method: The structure of Amlodipine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Amlodipine. Result: the standard formation enthalpy of Amlodipine is -143.4KJ•mol-1, standard molar isobaric heat capacity of Amlodipine is108500J•K-1•mol-1, and residual entropy of Amlodipine is349.86J•K-1•mol-1. The melting temperature of Amlodipine was also estimated by Joback group contribution method at 1188.74 K, which was 230°C (503.15 K) measured by experiment and average relative error nearly4.05%. The boiling point temperature of Amlodipine was estimated by Joback method is 1005.97 K, which was 527.2°C (800.35 K) by measured. The average relative error ARD is 2.57%. Conclusion: The results show that the thermodynamic parameters of Amlodipine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Amlodipine, and it quite fit with the melting point after revised.
VL  - 9
IS  - 2
ER  -

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Author Information

Zhao Mingrui

College of Pharmacy, Henan Medical College, Zhengzhou, China
Peng Peng

School of Art and Design, Zhengzhou University of Light Industry, Zhengzhou, China

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Plain Text BibTeX RIS

APA Style

Zhao Mingrui, Peng Peng. (2023). Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. Journal of Drug Design and Medicinal Chemistry, 9(2), 23-28. https://doi.org/10.11648/j.jddmc.20230902.12

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ACS Style

Zhao Mingrui; Peng Peng. Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. J. Drug Des. Med. Chem. 2023, 9(2), 23-28. doi: 10.11648/j.jddmc.20230902.12

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AMA Style

Zhao Mingrui, Peng Peng. Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method. J Drug Des Med Chem. 2023;9(2):23-28. doi: 10.11648/j.jddmc.20230902.12

Copy | Download

@article{10.11648/j.jddmc.20230902.12,
  author = {Zhao Mingrui and Peng Peng},
  title = {Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method},
  journal = {Journal of Drug Design and Medicinal Chemistry},
  volume = {9},
  number = {2},
  pages = {23-28},
  doi = {10.11648/j.jddmc.20230902.12},
  url = {https://doi.org/10.11648/j.jddmc.20230902.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jddmc.20230902.12},
  abstract = {Objective: Amlodipine is the third-generation Calcium channel antagonist of dihydropyridine. which belongs to the first-line antihypertensive drug in clinic and used as racemate and levoisomer. The antihypertensive effection of levo-Amlodipine is twice as much as that of racemate. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. In order to provide data support for the separation and industrial production of Amlodipine, the thermodynamic parameters of Amlodipine were estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. The physical properties of Amlodipine, such as the melting boiling point, are generally related to the structure of matter. In this paper, by comparing the measurement of melting boiling point with the estimated value of group contribution method, it is shown that the group contribution method is reasonable to split the group, and the values of other thermodynamic properties estimated by the group contribution method have a certain degree of credibility, it can be used to calculate physical properties in industrial production. Method: The structure of Amlodipine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Amlodipine. Result: the standard formation enthalpy of Amlodipine is -143.4KJ•mol-1, standard molar isobaric heat capacity of Amlodipine is108500J•K-1•mol-1, and residual entropy of Amlodipine is349.86J•K-1•mol-1. The melting temperature of Amlodipine was also estimated by Joback group contribution method at 1188.74 K, which was 230°C (503.15 K) measured by experiment and average relative error nearly4.05%. The boiling point temperature of Amlodipine was estimated by Joback method is 1005.97 K, which was 527.2°C (800.35 K) by measured. The average relative error ARD is 2.57%. Conclusion: The results show that the thermodynamic parameters of Amlodipine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Amlodipine, and it quite fit with the melting point after revised.},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - Estimated Thermodynamic Parameters of Amlodipine by Group Contribution Method
AU  - Zhao Mingrui
AU  - Peng Peng
Y1  - 2023/08/31
PY  - 2023
N1  - https://doi.org/10.11648/j.jddmc.20230902.12
DO  - 10.11648/j.jddmc.20230902.12
T2  - Journal of Drug Design and Medicinal Chemistry
JF  - Journal of Drug Design and Medicinal Chemistry
JO  - Journal of Drug Design and Medicinal Chemistry
SP  - 23
EP  - 28
PB  - Science Publishing Group
SN  - 2472-3576
UR  - https://doi.org/10.11648/j.jddmc.20230902.12
AB  - Objective: Amlodipine is the third-generation Calcium channel antagonist of dihydropyridine. which belongs to the first-line antihypertensive drug in clinic and used as racemate and levoisomer. The antihypertensive effection of levo-Amlodipine is twice as much as that of racemate. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. In order to provide data support for the separation and industrial production of Amlodipine, the thermodynamic parameters of Amlodipine were estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. The physical properties of Amlodipine, such as the melting boiling point, are generally related to the structure of matter. In this paper, by comparing the measurement of melting boiling point with the estimated value of group contribution method, it is shown that the group contribution method is reasonable to split the group, and the values of other thermodynamic properties estimated by the group contribution method have a certain degree of credibility, it can be used to calculate physical properties in industrial production. Method: The structure of Amlodipine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Amlodipine. Result: the standard formation enthalpy of Amlodipine is -143.4KJ•mol-1, standard molar isobaric heat capacity of Amlodipine is108500J•K-1•mol-1, and residual entropy of Amlodipine is349.86J•K-1•mol-1. The melting temperature of Amlodipine was also estimated by Joback group contribution method at 1188.74 K, which was 230°C (503.15 K) measured by experiment and average relative error nearly4.05%. The boiling point temperature of Amlodipine was estimated by Joback method is 1005.97 K, which was 527.2°C (800.35 K) by measured. The average relative error ARD is 2.57%. Conclusion: The results show that the thermodynamic parameters of Amlodipine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Amlodipine, and it quite fit with the melting point after revised.
VL  - 9
IS  - 2
ER  -

Copy | Download