Group Contribution Methods for Estimation of Selected Physico-Chemical Properties of Organic Compounds

Kolská, Zdeňka; Zábranský, Milan; Randová, Alena

doi:10.5772/49998

Cited by 16 publications

(23 citation statements)

References 73 publications

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“…QSPRs need only knowledge of the chemical structure of a compound, such as the number of fragments (atoms, bonds, or groups of atoms in a molecule) or other structural information to estimate the properties. 39,41 Among the most commonly applied QSPR approaches for the estimation of thermodynamic properties are group contribution methods (GCMs). GCMs assume that a property in question for a compound depends upon additive contributions from each fragment (bonds, functional groups, etc.)…”

Section: Estimation Of the Properties Of The Organic Compoundsmentioning

confidence: 99%

Thermodynamic and Physical Property Estimation of Compounds Derived from the Fast Pyrolysis of Lignocellulosic Materials

et al. 2021

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The development of biomass pyrolysis oil refineries is a very promising path for the production of biofuels and bioproducts from lignocellulosic materials. Given that bio-oil is a complex mixture of organic compounds, the production of valuable bioproducts may imply the use of different separation processes, such as distillation, selective condensation, crystallization based on melting points, liquid−liquid extraction or adsorption, and/or upgrading treatments, such as catalytic cracking or hydrodeoxygenation. In this context, the main objectives of this work are (1) to propose a simple but representative composition of the bio-oil, which can be used as a bio-oil surrogate, and (2) to determine selected thermodynamic, physical, and molecular properties of the organic compounds included in the bio-oil surrogate using different estimation methods and calculation procedures. These properties are critical temperature, critical pressure, critical volume, normal boiling point, enthalpy of vaporization, vapor pressure curves, normal melting point, enthalpy of fusion, heat capacities of gas, liquid, and solid, gas and liquid standard enthalpy of formation, gas standard Gibbs free energy of formation, Hansen solubility parameters, molecular volume, and molecular diameter. This group of properties has been selected for their possible application in the simulation or design of thermochemical, separation, and upgrading processes. Additionally, the suitability of the estimated thermodynamic properties and the proposed surrogate composition has been assessed by comparing experimental and literature data with the apparent enthalpy of formation of the bio-oil predicted from the weight-averaged contributions of the compounds as well as the heat required for the pyrolysis process at 500 °C.

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Section: Estimation Of the Properties Of The Organic Compoundsmentioning

confidence: 99%

Thermodynamic and Physical Property Estimation of Compounds Derived from the Fast Pyrolysis of Lignocellulosic Materials

et al. 2021

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“…A recent review analyzed various aspects and types of group contribution methods available in literature (Kolska et al 2012). Only well known Lydersen (Lydersen 1955), Ambrose (Ambrose 1978), Joback (Joback 1984) and Klincewicz-Reid (Klincewicz and Reid 1984) methods have been used for estimation of critical temperature, critical pressure and critical volume in the present study.…”

Section: Critical Temperature Pressure and Volumementioning

confidence: 99%

Modelling solubility of phenolics of mango ginger extract in supercritical carbon dioxide using equation of state and empirical models

Murthy

Manohar

2014

J Food Sci Technol

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Solubility of phenolics of mango ginger extract in supercritical carbon dioxide was studied at 40-60°C and 100-350 bar. Critical temperature, critical pressure and critical volume of caffeic acid, the principal component of the extract were calculated using group contribution methods and compared with the values obtained by CHEMDRAW®. Vapor pressure of caffeic acid was predicted by Reidel method. Solubility prediction in supercritical carbon dioxide was studied using two different equation of states (EOS) models and eight empirical models. Peng-Robinson EOS predicted the solubility very well with average deviation of 0.68 % from the experimental solubility. Empirical equations based on the simple error minimization using non-linear regression method which do not require complex physiochemical properties was also found suitable to predict the solubility at different extraction conditions. Jouyban et al. model showed very less deviation (2.25 %) for predicted solubility values from the experiment.

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“…Density functional theory (DFT) methods have been used to characterize thousands of molecules and chemical reactions [45] but are expensive in terms of required computing resources. However, there are classical group contribution methods (GCMs) that are less computationally demanding [46]. Joback and Reid's classic GCMs can be used on the chemical reaction spaces with the help of tools such as JRgui [47], eQuilibrator [48] and the Benson group's additivity methods [49].…”

Section: Modelling Prebiotic Chemistry: From Individual Reactions To a Networkmentioning

confidence: 99%

Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives

Sharma

Arya

Cruz

et al. 2021

Life

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Prebiotic chemistry often involves the study of complex systems of chemical reactions that form large networks with a large number of diverse species. Such complex systems may have given rise to emergent phenomena that ultimately led to the origin of life on Earth. The environmental conditions and processes involved in this emergence may not be fully recapitulable, making it difficult for experimentalists to study prebiotic systems in laboratory simulations. Computational chemistry offers efficient ways to study such chemical systems and identify the ones most likely to display complex properties associated with life. Here, we review tools and techniques for modelling prebiotic chemical reaction networks and outline possible ways to identify self-replicating features that are central to many origin-of-life models.

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Group Contribution Methods for Estimation of Selected Physico-Chemical Properties of Organic Compounds

Cited by 16 publications

References 73 publications

Thermodynamic and Physical Property Estimation of Compounds Derived from the Fast Pyrolysis of Lignocellulosic Materials

Thermodynamic and Physical Property Estimation of Compounds Derived from the Fast Pyrolysis of Lignocellulosic Materials

Modelling solubility of phenolics of mango ginger extract in supercritical carbon dioxide using equation of state and empirical models

Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives

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