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Abstract
The ‘Quantitative Structure-Property Relationship’ (QSPR) method for the prediction of CPA pure parameters has been applied on three datasets. New predictive QSPR models including new molecular descriptors have been developed and have been compared with former models. According to the obtained results of statistical parameters (R2 > 0.90 and Q2LOO-CV > 0.90), the predictive capabilities of the QSPR models were better for both of training and test sets than former models. It was shown that CPA parameters for some new ILs can be predicted using QSPR models. The capability of the QSPR models were assessed by calculating density and vapor pressure of ILs. It was shown that the predicted parameters by QSPR models could predict density for none-studied ILs with AARD of 5.0 % and have qualitatively low vapor pressures. A general QSPR model with cationic (ECCEN) and anionic descriptors (MW) for the prediction of ‘b’ parameter of huge number of ILs has been developed.
Original language | English |
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Article number | 120825 |
Number of pages | 27 |
Journal | Chemical Engineering Science |
Volume | 302 |
Issue number | Part A |
Early online date | 17 Oct 2024 |
DOIs | |
Publication status | Published - 5 Feb 2025 |
MoE publication type | A1 Journal article-refereed |
Keywords
- CPA pure parameters
- Ionic Liquids
- Prediction
- QSPR
- Thermodynamic model
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Dive into the research topics of 'Towards the prediction of CPA pure parameters for imidazolium, ammonium, and pyridinium based-ionic liquids using QSPR study: A comparative study'. Together they form a unique fingerprint.Projects
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CO2Shift, KELA: In-situ equilibrium shifting of C1 reactions by novel absorbents
Uusi-Kyyny, P. (Principal investigator), Laakso, J.-P. (Project Member), Assadzadeh, B. (Project Member), Saad, M. (Project Member) & Nguyen, H. (Project Member)
01/09/2022 → 31/08/2026
Project: Academy of Finland: Other research funding