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Peer-reviewedCC BY 4.0ACS Omega

Comparative Assessment of Group Contribution Models for Estimating the Isobaric Heat Capacity of Ionic Liquids

  • Peterson Y. G. de Medeiros Araújo1
  • Nathan S. Evangelista2
  • Frederico R. do Carmo3
  • Filipe X. Feitosa1
  • Hosiberto B. de Sant’Ana1
  1. 1Universidade Federal do Ceará , , Campus do Pici, Bloco 709 , , ,
  2. 2Universidade Federal de Lavras, Campus Universitário , , , ,
  3. 3Universidade Federal Rural do Semi-Árido , , Campus Leste. , , ,
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Abstract

Eight widely used group-contribution models were evaluated for their ability to estimate the isobaric heat capacity (Cp) of ionic liquids (ILs). A curated database containing 9037 experimental data points for 142 ILs, covering eight cation families, temperatures from 190 to 524.87 K, and heat capacities from 93.0 to 1805.7 J·mol–1·K–1, was assembled to assess model performance under diverse conditions. Three main evaluation criteria were applied: predictive accuracy, functional-group flexibility, and ability to represent structural diversity of cation–anion combinations. Among the evaluated models, “GAR”, “SOR”, and “MIA” exhibited the best predictive accuracy, with overall % AARD values of 5.10%, 4.30%, and 4.22%, respectively. The “MIA” model is particularly suitable for imidazolium- and pyridinium-based ILs, relevant in industrial contexts. The “SAT” model also proved promising for CAMD applications due to its flexible atomic-contribution framework. Overall, the study offers practical guidance for selecting group-contribution methods when experimental data are unavailable.

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Cite

BibTeXRIS
BibTeX
@article{araujo2026comparative,
  title = {{Comparative Assessment of Group Contribution Models for Estimating the Isobaric Heat Capacity of Ionic Liquids}},
  author = {Peterson Y. G. de Medeiros Araújo and Nathan S. Evangelista and Frederico R. do Carmo and Filipe X. Feitosa and Hosiberto B. de Sant’Ana},
  journal = {ACS Omega},
  year = {2026},
  month = oct,
  doi = {10.1021/acsomega.6c06472},
  url = {https://pubs.acs.org/acsodf/article/11/42/65463/5449461/Comparative-Assessment-of-Group-Contribution},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Comparative Assessment of Group Contribution Models for Estimating the Isobaric Heat Capacity of Ionic Liquids
AU  - Peterson Y. G. de Medeiros Araújo
AU  - Nathan S. Evangelista
AU  - Frederico R. do Carmo
AU  - Filipe X. Feitosa
AU  - Hosiberto B. de Sant’Ana
PY  - 2026
DA  - 2026/10/13
JO  - ACS Omega
DO  - 10.1021/acsomega.6c06472
UR  - https://pubs.acs.org/acsodf/article/11/42/65463/5449461/Comparative-Assessment-of-Group-Contribution
AB  - Eight widely used group-contribution models were evaluated for their ability to estimate the isobaric heat capacity (Cp) of ionic liquids (ILs). A curated database containing 9037 experimental data points for 142 ILs, covering eight cation families, temperatures from 190 to 524.87 K, and heat capacities from 93.0 to 1805.7 J·mol–1·K–1, was assembled to assess model performance under diverse conditions. Three main evaluation criteria were applied: predictive accuracy, functional-group flexibility, and ability to represent structural diversity of cation–anion combinations. Among the evaluated models, “GAR”, “SOR”, and “MIA” exhibited the best predictive accuracy, with overall % AARD values of 5.10%, 4.30%, and 4.22%, respectively. The “MIA” model is particularly suitable for imidazolium- and pyridinium-based ILs, relevant in industrial contexts. The “SAT” model also proved promising for CAMD applications due to its flexible atomic-contribution framework. Overall, the study offers practical guidance for selecting group-contribution methods when experimental data are unavailable.
SN  - 2470-1343
ER  -