Article
Thermodynamics
Aliya R. Ibragimova, Mikhail A. Varfolomeev, Marat A. Ziganshin, Ruslan N. Nagrimanov, Sergey P. Verevkin
Summary: The temperature dependencies of vapour pressures for isomeric methyl hydroxybenzoates in both liquid and solid phases were measured using the transpiration method. The enthalpies of fusion of methyl 3- and 4-hydroxybenzoates were determined using DSC. The sublimation enthalpies of methyl 3- and 4-hydroxybenzoates were measured using a solution calorimetry-based approach. Enthalpies of intermolecular hydrogen bonds with tetrahydrofuran were obtained. The study also collected thermochemical data from the literature and used own complementary measurements, structure-property correlations, and quantum chemical calculations for evaluation. The validity of the quantum chemical G* methods for estimating enthalpies of formation of substituted isomeric methyl hydroxybenzoates in the gaseous state was confirmed.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Thermodynamics
R. N. Nagrimanov, Dz. H. Zaitsau, R. S. Abdullah, A. V. Blokhin, B. N. Solomonov
Summary: This study provides experimental data on vapour pressure and thermochemical properties for five substituted thiophenes. It determined the temperature dependencies of vapour pressure and enthalpies of vaporisation using the transpiration technique. The study also measured fusion enthalpies and melting temperatures for 3-acetylthiophene and 2,2'-di-thiophene with differential scanning calorimetry.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Energy & Fuels
Sergey V. Vostrikov, Maria E. Konnova, Vladimir V. Turovtsev, Sergey P. Verevkin
Summary: The hydrogen economy has obvious environmental advantages, but the development is hindered by the lack of an optimal storage system with high gravimetric and volumetric hydrogen capacities. The most efficient technology for hydrogen storage and utilization is based on organic compounds that can enrich hydrogen by forming chemical bonds. This study focused on 1-alkyl-indoles as suitable LOHC systems for their high thermal stability and boiling points. Thermochemical studies, including vapor pressure measurements and combustion calorimetry, were performed and compared with theoretical quantum chemical methods. Moreover, a thermodynamic analysis of the hydrogenation/dehydrogenation of LOHC systems based on 1-alkyl-indoles was conducted.
Article
Thermodynamics
Svetlana Blokhina, Angelica Sharapova, Marina Ol'khovich, German Perlovich
Summary: The saturated vapor pressure of the antifungal drug griseofulvin was measured using the transpiration method at different temperatures, and the standard molar enthalpy of sublimation was calculated. The vaporization enthalpy of the drug was determined using thermogravimetric techniques, and the enthalpy of sublimation at a reference temperature was also calculated. It was found that the values obtained from both methods were equal within the experimental uncertainty. Additionally, the fusion temperature, enthalpy of fusion, and heat capacity of the drug were measured using DSC.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Biochemistry & Molecular Biology
Juan M. Ledo, Henoc Flores, Fernando Ramos, Elsa A. Camarillo
Summary: Using various experimental methods, the combustion energy, vaporization enthalpy, and fusion properties of 1-methylhydantoin were studied. The impact of substituent changes on the compound's properties was also evaluated.
Article
Materials Science, Multidisciplinary
Alexander M. Makarenko, Sergey V. Trubin, Kseniya V. Zherikova
Summary: Metal acetylacetonates, as classic precursors for MOCVD, have complex volatilization thermodynamics. This study collected and analyzed experimental data on various metal acetylacetonate tris-complexes, deriving reliable thermodynamic properties for ten metal complexes. Relationships between volatility and structure were established depending on the central metal, providing a basis for future research and development in MOCVD processes.
Article
Thermodynamics
Henoc Flores, Fernando Ramos, Juan Rodriguez-Santiago, E. Adriana Camarillo
Summary: This study presents the estimation of vapor pressures of 3-formylchromone and 3-formyl-6-methylchromone using the isothermal thermogravimetry method. The method involves measuring the rate of mass loss with temperature in a cylindrical cell and nitrogen flow, and the Langmuir equation is used to derive the vapor pressure. The enthalpy, entropy, and Gibbs energy of sublimation were also calculated, and the validity of the method was tested with phenanthrene and pyrene vapor pressures.
THERMOCHIMICA ACTA
(2023)
Article
Thermodynamics
Mikhail I. Yagofarov, Andrey A. Sokolov, Boris N. Solomonov
Summary: This study explores the relationship between the volume change of melting and the thermodynamic parameters of fusion for non-hydrogen-bonded aromatic compounds. Linear correlations were established at both the melting temperature and 298.15 K. The research also demonstrates the potential use of crystal density and molecular structure to predict fusion and sublimation enthalpies.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Review
Thermodynamics
Dmitrii N. Bolmatenkov, Mikhail I. Yagofarov, Andrey A. Sokolov, Boris N. Solomonov
Summary: This study thoroughly analyzed the vaporization, sublimation, and fusion enthalpies of 39 phenol derivatives using Kirchhoff's and Hess's laws of Thermochemistry, in order to obtain reliable ΔlgH° (298.15 K) values. Correction for non-ideality was performed for the high-temperature vaporization enthalpies. The analysis included complementing crystal, liquid, and gas heat capacities from literature, additional experimental measurements of condensed phases, and computations of ideal gas properties. A simple approach for estimating the temperature dependence of vaporization enthalpy of phenol derivatives was proposed based on the available information, which exhibited high accuracy for compounds with various structures.
THERMOCHIMICA ACTA
(2023)
Article
Thermodynamics
Aleksey Buzyurov, Ruslan N. Nagrimanov, Dzmitry H. Zaitsau, Timur A. Mukhametzyanov, Amir Abdelaziz, Boris N. Solomonov, Christoph Schick
Summary: In this work, a procedure for vapor pressures determination using fast scanning chip calorimeter was adapted to stagnant gas phase. The validity of this procedure was confirmed by comparing the results with literature data, showing that commercial Flash DSC devices can be used for reliable assessment of vapor pressures in a wide temperature range.
THERMOCHIMICA ACTA
(2021)
Review
Thermodynamics
Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel'yanenko, Mikhail A. Varfolomeev, Ruslan N. Nagrimanov
Summary: This study investigates the thermodynamic properties of parabens and provides valuable insights for predicting their behavior in various applications.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Thermodynamics
Sergey P. Verevkin, Ruslan N. Nagrimanov, Dzmitry H. Zaitsau, Maria E. Konnova, Aleksey A. Pimerzin
Summary: This study focuses on the applications of experimental and computational thermochemistry methods in chemical-process design, providing essential data for the field. By combining experimental and theoretical results, reliable benchmark properties for thermochemical calculations of pyrazine derivatives were recommended. The compilation of data is valuable for optimizing hydrogen storage technologies involving hydrogenation/dehydrogenation reactions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Materials Science, Multidisciplinary
Alexander M. Makarenko, Dzmitry H. Zaitsau, Kseniya V. Zherikova
Summary: In this study, the volatilization thermodynamics of scandium complexes with beta-diketonate ligands were analyzed and compiled using a diagnostic tool based on group additivity and structure-property relationships. A consistent set of thermodynamic data was obtained, which is crucial for the assessment of tris-beta-diketonate complexes with different metals as precursors in gas-phase technology.
Article
Thermodynamics
Carlos E. S. Bernardes, Ines O. Feliciano, Christoph Naese, Franziska Emmerling, Manuel E. Minas da Piedade
Summary: The lattice enthalpies and monotropic relationship between two DEHA polymorphs (forms I and II) were evaluated using DSC, isothermal solution microcalorimetry, and drop-sublimation Calvet microcalorimetry experiments. The standard molar enthalpies of transition between the two forms were determined through measurements of enthalpies of solution and fusion. The results suggested that form I is more stable than form II on enthalpic grounds and that the two polymorphs are monotropically related.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Chemistry, Physical
Sergey P. Verevkin
Summary: This work contributes to the understanding of the thermodynamic properties of chiral compounds by measuring the vapor pressures and vaporization enthalpies of different compounds. The differences between racemates and enantiomerically pure isomers are discussed, and it is hypothesized that intramolecular hydrogen bonds may be the reason for the observed differences.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Manuel J. S. Monte, Ana R. R. P. Almeida, Rafael Notario
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2018)
Article
Thermodynamics
Ana R. R. P. Almeida, Rafael Notario, Manuel J. S. Monte
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Article
Thermodynamics
Ana R. R. P. Almeida, Vera L. S. Freitas, Joana I. S. Campos, Maria D. M. C. Ribeiro da Silva, Manuel J. S. Monte
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Article
Thermodynamics
Ana R. R. P. Almeida, Bruno D. A. Pinheiro, Carlos F. R. A. C. Lima, Ana Filipa L. O. M. Santos, Antonio C. S. Ferreira, Filipe A. Almeida Paz, Manuel J. S. Monte
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2019)
Article
Thermodynamics
Juliana A. S. A. Oliveira, Victor M. F. Morais, Manuel J. S. Monte
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Article
Biochemistry & Molecular Biology
Ana R. R. P. Almeida, Bruno D. A. Pinheiro, Ana I. M. C. Lobo Ferreira, Manuel J. S. Monte
Summary: This study reports the thermodynamic properties of two nitrogen heterocyclic organic compounds using experimental and computational methods. The results provide useful information for predicting the mobility and environmental distribution of these compounds.
Article
Thermodynamics
Ana R. R. P. Almeida, Bruno D. A. Pinheiro, Ana I. M. C. Lobo Ferreira, Manuel J. S. Monte
Summary: This study reports the experimental determination of various thermodynamic properties of four benzaldehydes, including vapor pressures, sublimation vapor pressures, and standard molar enthalpies. The results provide accurate data for understanding the phase diagrams and thermodynamic properties of these compounds.
THERMOCHIMICA ACTA
(2022)
Article
Biochemistry & Molecular Biology
Ana R. R. P. Almeida, Bruno D. A. Pinheiro, Manuel J. S. Monte
Summary: This study experimentally investigated the thermodynamic properties of five chlorinated compounds that have environmental impact. The vapor pressures of these compounds were measured at various temperatures using different techniques. The results were used to derive their enthalpy, entropy, and Gibbs energy of sublimation or vaporization. The effects of different substituents on the thermodynamic properties were discussed.
Article
Thermodynamics
J. N. Zappey, E. E. Moore, O. Benes, J. -c. Griveau, R. J. M. Konings
Summary: In this study, the heat properties of technetium metal were measured and analyzed using various thermal measurement methods, including its superconductivity, zero-degree Debye temperature, electronic heat capacity coefficient, and the standard entropy of the superconducting state.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Pengshuai Zhang, Jixiu Deng, Xiaoyu Jiang, Liang Xu, Yu Huang, Han Sun, Mi Gao, Xianghan Wang, Yulong Gao, Kangning Fan, Lu Zhang, Shuoye Yang
Summary: In this study, the solubility of daminozide in twelve neat solvents was determined using the gravimetrical method. Various models were employed to analyze the experimental solubility, and the miscibility of daminozide in the selected solvents was discussed based on Hansen solubility parameters. The results showed that the dissolution mechanism of daminozide in all solvents was entropy-driven.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Jinju Ma, Hao Wu, Dongxu Yi, Wei Liu, Xinding Yao, Tao Li, Baozeng Ren
Summary: In this study, the solubility and compatibility of Agomelatine in different solvents were investigated through experimental and simulation methods. The results showed that Agomelatine forms more stable hydrogen bonds with alcohol solvents compared to other ester solvents. Additionally, the study analyzed the acidity and basicity characteristics of Agomelatine as well as the reasons for differences in solubility.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Angelica V. Sharapova, Marina V. Ol'khovich, Svetlana V. Blokhina
Summary: This study determined the key physico-chemical properties of cardiovascular carvedilol (CVD) in terms of solubility and distribution coefficients in modeling solvents and biphasic systems. The results showed that the solubility of CVD varied significantly depending on the solvent and pH conditions, and the dissolution process deviated from ideality in saturated solutions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Wenxi Song, Na Wang, Mingzhe Tan, Meng Wang, Xin Huang, Ting Wang, Hongxun Hao
Summary: The solubility and thermodynamic behavior of climbazole in different solvents were investigated in this study. The results showed that solubility is influenced by temperature and solvent properties. Furthermore, the solvent effect was evaluated and the molecular mechanism behind the solubility behavior was revealed using solvation energy relationship models and molecular simulation methods.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yuqi Su, Weijie Jia, Junshuai Chen, Songtao Cao, Maogang He, Ying Zhang
Summary: This paper presents a novel measurement method based on the finite volume method (FVM) for measuring the concentration-dependent mutual diffusion coefficient D(C) in binary solution. The measurement principle was derived by integrating Fick's second law and establishing discretization equation. The method was validated through experiments and a semi-empirical correlation was built to study the temperature and concentration influences on the diffusion coefficient D.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Bo Tang, Xiaoyu Yao, Xueqiang Dong, Bowen Sheng, Yanxing Zhao, Jun Shen, Maoqiong Gong
Summary: In this study, metal-bellows variable volumetry was used to measure the saturated vapor pressures and critical parameters of R1234ze(Z) and R1336mzz(Z). New vapor pressure correlations were formulated based on the obtained data. The low uncertainties of the measured values indicate the reliability and reproducibility of the data. The results provide important thermophysical data for the use and optimization of R1234ze(Z) and R1336mzz(Z) in HTHP systems.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Vivek Pathania, Ankita Garg, Navneet Kaur, Neha
Summary: The interaction between Isoniazid and beta-cyclodextrin in solutions was investigated to understand the molecular interactions between different components. The results showed that the interaction between Isoniazid and beta-cyclodextrin affected the volume and compressibility of the solutions, and the hydration behavior of Isoniazid in the solutions was influenced by the cosolvent.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Mauricio Vega-Teijido, Marc E. Segovia, Martina Kieninger, Oscar N. Ventura
Summary: A composite chemical model, SVECV-f12, has been developed to accurately reproduce barrier heights of hydrocarbon species. The model successfully corrects systematic errors between experimental and theoretical values and is used for predicting formation enthalpies and hydrogenation/isomerization enthalpies.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kemal Ozcan, Aylin Boztepe, Erdog an Tarcan, Cagatay Tasdemirci
Summary: In this study, the enthalpy of combustion of methane, the main component of natural gas, was measured using a reference gas calorimeter. The experimental results were compared with the values specified in ISO 6976:2016. The average enthalpy of combustion was determined as -55518.2 kJ kg-1 with an error of 0.2%.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kouki Mekaru, Takuto Miyagi, Ayaka Mishima, Isami Uehara, Ryo Ohmura, Keita Yasuda
Summary: This study investigated the four-phase equilibrium conditions of carbon dioxide + cyclopentane double clathrate hydrate forming systems coexisting with sodium chloride aqueous solution or pure water. The results showed that the double clathrate hydrate is more thermodynamically stable than simple clathrate hydrates under a given sodium chloride concentration.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yameng Wan, Xiaoqiang Gao, Ruiai Wang, Fanfan Li, Yanxun Li, Haixia He
Summary: This study evaluated the solubility of Iminostilbene (IMB) in twelve organic solvents and found that the solubility increased with temperature and showed a specific order in different solvents. The analysis of molecular interactions and solubility parameters provided insights into the dissolution behavior. The UNIQUAC model was used to fit the solubility data, and the thermodynamic properties of the mixing and dissolution processes were thoroughly evaluated.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yinan Liu, Mingcheng Li, Chunying Zhu, Xiqun Gao, Youguang Ma
Summary: This study successfully prepared amine-based functionalized deep eutectic solvents and investigated the effects of solvent composition, water content, and temperature on the properties of the solvent through density and viscosity measurements. The results contribute to a better understanding of hydration and intermolecular interactions in deep eutectic solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Correction
Thermodynamics
Deepak Parmar, Kavitha Kumari, Naveen Kumar, Manju Rani, Mustapha Sahal, Sanjeev Maken
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Ruslan N. Nagrimanov, Aliya R. Ibragimova, Boris N. Solomonov
Summary: In this study, the heats of solution of hydrocarbons and alcohols with 2-methyltetrahydrofuran are systematically analyzed. Structure-property relationships are developed to calculate the enthalpy of solvation of aliphatic alcohols in 2-methyltetrahydrofuran. Specific interactions in the alcohol-2-methyltetrahydrofuran systems are determined to better understand intermolecular interactions in 2-methyltetrahydrofuran solutions. This research provides valuable insights into the properties and energies of these interactions, facilitating the transition to more environmentally friendly solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)