Vladimir N. Emel’yanenko

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Renewable platform chemicals: Thermochemical study of levulinic acid esters

Vladimir N. Emel’yanenko, Emrah Altuntepe, Christoph Held, Andrey A. Pimerzin, more

Thermochimica Acta > 2018 > 659 > C > 213-221

Equilibrium of the levulinic acid esterification with methanol, ethanol, and 1-butanol was studied in a broad temperature range (323 K–473 K) for reactions catalyzed by the enzyme Novozym 435 as well as for uncatalysed reaction systems. Thermodynamic equilibrium constants were derived with help of activity coefficients of reaction participants, which were predicted with the equation of state PC-SAFT...

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Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods

Martin A.C. Härtel, Thomas M. Klapötke, Vladimir N. Emel’yanenko, Sergey P. Verevkin

Thermochimica Acta > 2017 > 656 > C > 151-160

Thermochemical properties of aliphatic nitroalkanes available in the literature are scarce and inconsistent. New standard molar enthalpies of vaporization and sublimation of 2-nitropropane, 2-methyl-2-nitropropane, and 2,3-dimethyl-2,3-dinitrobutane were derived from the vapor pressure temperature dependence measured by the transpiration method. Thermodynamic data on linear and branched aliphatic...

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Thermodynamics of enzyme-catalyzed esterifications: II. Levulinic acid esterification with short-chain alcohols

Emrah Altuntepe, Vladimir N. Emel’yanenko, Maximilian Forster-Rotgers, Gabriele Sadowski, more

Applied Microbiology and Biotechnology > 2017 > 101 > 20 > 7509-7521

Levulinic acid was esterified with methanol, ethanol, and 1-butanol with the final goal to predict the maximum yield of these equilibrium-limited reactions as function of medium composition. In a first step, standard reaction data (standard Gibbs energy of reaction Δ^Rg⁰) were determined from experimental formation properties. Unexpectedly, these Δ^Rg⁰ values strongly deviated from data obtained with...

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Benchmarking thermochemical experiments and calculations of nitrogen-containing substituted adamantanes

Vladimir N. Emel’yanenko, Ruslan N. Nagrimanov, Sergey P. Verevkin

Journal of Thermal Analysis and Calorimetry > 2017 > 128 > 3 > 1535-1546

Standard molar enthalpy of formation of 2-cyano-adamantane was obtained by using high-precision combustion calorimetry. The standard molar enthalpies of sublimation of 2-cyano-adamantane and 2,2-dinitro-adamantane at 298.15 K were derived from the vapor pressure temperature dependences measured by transpiration. The molar enthalpies of fusion of these compounds were measured with the help of differential...

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Nicotinamides: Evaluation of thermochemical experimental properties

Aleksandra A. Zhabina, Ruslan N. Nagrimanov, Vladimir N. Emel’yanenko, Boris N. Solomonov, more

The Journal of Chemical Thermodynamics > 2016 > 103 > C > 69-75

Vapor pressures of the isomeric 2-, 3-, and 4-pyridinecarboxamides were measured by using the transpiration method. The enthalpies of sublimation/vaporization of these compounds at 298.15K were derived from vapor pressure temperature dependences. The enthalpies of solution of the isomeric pyridinecarboxamides were measured with the high-precision solution calorimetry. The enthalpies of sublimation...

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Thermochemical study of rhodium(III) acetylacetonate

Kseniya V. Zherikova, Ludmila N. Zelenina, Denis P. Pishchur, Vladimir N. Emel’yanenko, more

The Journal of Chemical Thermodynamics > 2016 > 102 > C > 442-450

Complex of rhodium(III) with acetylacetone (Rh(acac)₃) was synthesized, purified and identified for thermochemical study. Vapor pressures of the compound were measured by static and transpiration methods in the temperature range from 398 to 521K. Thermodynamic characteristics of sublimation process Δ_subH_459.6 and Δ_subS°_459.6 were determined from the experimental data. Heat capacity in the temperature...

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Adamantanes: Benchmarking of thermochemical properties

Vladimir N. Emel’yanenko, Ruslan N. Nagrimanov, Boris N. Solomonov, Sergey P. Verevkin

The Journal of Chemical Thermodynamics > 2016 > 101 > C > 130-138

Standard molar enthalpies of formation of 2-adamantanone and 1-adamantanol were measured by using high-precision combustion calorimetry. Vapour pressures of 2-adamantanone, 1-acetyl-adamantane, 1- and 2-carboxy-adamantanes were measured by using the transpiration method. Standard molar enthalpies of sublimation of this substituted adamantanes at 298.15K were derived from vapour pressure temperature...

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Thermodynamics of a model biological reaction: A comprehensive combined experimental and theoretical study

Vladimir N. Emel′yanenko, Andrei V. Yermalayeu, Matthias Voges, Christoph Held, more

Fluid Phase Equilibria > 2016 > 422 > C > 99-110

In this work we applied experimental and theoretical thermodynamics to methyl ferulate hydrolysis, a model biological reaction, in order to calculate the equilibrium constant and reaction enthalpy. In the first step, reaction data was collected. Temperature-dependent equilibrium concentrations of methyl ferulate hydrolysis have been measured. These were combined with activity coefficients predicted...

article

Six-membered ring aliphatic compounds: A search for regularities in phase transitions

Ruslan N. Nagrimanov, Boris N. Solomonov, Vladimir N. Emel’yanenko, Sergey P. Verevkin

Thermochimica Acta > 2016 > 638 > C > 80-88

Absolute vapor pressures of 1-Cl-adamantane, 2-Cl-adamantane, 1-Br-adamantane, 2-Br-adamantane, as well as of Br-cyclohexane were measured by using the transpiration method. Standard molar enthalpies of sublimation of halogen substituted adamantanes at 298.15K were derived from vapor pressure temperature dependences. Standard molar enthalpies of solution of adamantane and halogen adamantanes in cyclohexane...

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Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emeĺyanenko, Elena N. Stepurko, more

Thermochimica Acta > 2015 > 622 > Complete > 18-30

Molar sublimation enthalpies of the methyl- and methoxybenzoic acids were derived from the transpiration method, static method, and TGA. Thermochemical data available in the literature were collected, evaluated, and combined with own experimental results. This collection together with the new experimental results reported here has helped to resolve contradictions in the available enthalpy data and...

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Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

Ksenia V. Zaitseva, Vladimir N. Emel’yanenko, Filipe Agapito, Andrey A. Pimerzin, more

The Journal of Chemical Thermodynamics > 2015 > 91 > C > 186-193

The gas-phase enthalpies of formation of 2-, 3-, and 4-methylbenzonitrile at T=298.15K were studied by combustion calorimetry, and their vaporization enthalpies were determined using the transpiration method. The composite ab initio methods W1-F12 and G4 were used to calculate the gas-phase enthalpies of formation for these three methylbenzonitriles. These theoretical values were found to be in excellent...

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Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

Michał Jakubczyk, Andrzej Sporzyński, Vladimir N. Emel’yanenko, Mikhail A. Varfolomeev, more

Thermochimica Acta > 2015 > 615 > Complete > 88-97

Standard (p°=0.1MPa) molar enthalpies of formation at the temperature T=298.15K of the 2-, 3-, and 4-iso-butoxybenzoic acids were measured using the combustion calorimetry. Standard molar enthalpies of vaporization and sublimation were derived from the vapor pressure temperature dependencies measured by the transpiration method. Molar enthalpies of the solid state phase transitions were measured by...

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Benchmark thermodynamic properties of alkanediamines: Experimental and theoretical study

Sergey P. Verevkin, Vladimir N. Emel’yanenko, Inna V. Garist

The Journal of Chemical Thermodynamics > 2015 > 87 > Complete > 34-42

Vapor pressures of (dl)-1,2-propanediamine and 2-methyl-1,2-propanediamine were measured using the transpiration method. Molar enthalpies of vaporization were derived from the vapor pressure temperature dependence. Thermodynamic data on alkanediamines available in the literature were collected and treated uniformly. Consistency of the experimental data set for alkanediamines was evaluated with group-contribution...

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Thermochemistry of uracil and thymine revisited

Vladimir N. Emel’yanenko, Sergey P. Verevkin, Rafael Notario

The Journal of Chemical Thermodynamics > 2015 > 87 > Complete > 129-135

Thermochemical properties of uracil and thymine have been evaluated using additional experiments. Standard (p ⁰ =0.1MPa) molar enthalpies of formation in the gas phase at T=298.15K for uracil −(298.1±0.6) and for thymine −(337.6±0.9)kJ·mol ⁻¹ have been derived from energies of combustion measured by static bomb combustion calorimetry and molar enthalpies of sublimation determined using...

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Thermodynamic properties of glycerol: Experimental and theoretical study

Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Aleksandra A. Zhabina

Fluid Phase Equilibria > 2015 > 397 > Complete > 87-94

Vapor pressures of highly pure glycerol were measured by the static and the transpiration methods in a broad temperature range. The standard molar enthalpy of vaporization of glycerol was derived from the vapor pressure temperature dependencies. Thermodynamic data on glycerol available in the literature were collected, evaluated, and combined with own experimental results. We recommend the set of...

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Benchmark thermodynamic properties of 1,3-propanediol: Comprehensive experimental and theoretical study

Vladimir N. Emel’yanenko, Sergey P. Verevkin

The Journal of Chemical Thermodynamics > 2015 > 85 > C > 111-119

Thermochemical properties of 1,3-propanediol are in disarray. A new standard (p°=0.1MPa) molar enthalpy of formation at the temperature T=298.15K of the liquid 1,3-propanediol was measured using combustion calorimetry. A new molar enthalpy of vaporisation of 1,3-propanediol was derived from the vapour pressure temperature dependence measured by the transpiration method. Thermodynamic data on 1,3-propanediol...

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Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study

Vladimir N. Emel’yanenko, Ksenia V. Zaitseva, Filipe Agapito, José A. Martinho Simões, more

The Journal of Chemical Thermodynamics > 2015 > 85 > C > 155-162

Accurate standard molar enthalpy of formation values in the liquid phase can be obtained by combining high-level quantum chemistry values of gas-phase enthalpies of formation with experimentally determined enthalpies of vaporisation. The procedure is illustrated for 2-, 3-, and 4-methyl-anisoles. Using the W1-F12 and G4 quantum-chemical methods, the gas-phase enthalpies of formation of these compounds...

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Thermodynamic properties of cyclohexanamines: Experimental and theoretical study

Sergey P. Verevkin, Vladimir N. Emeĺyanenko

Thermochimica Acta > 2015 > 608 > Complete > 40-48

Vapor pressures of cyclohexanamine, N-methyl-cyclohexanamine, N,N-dimethyl-cyclohexanamine, and N-cyclohexyl-cyclohexanamine were measured using the transpiration method. Molar enthalpies of vaporization of cyclohexanamine derivatives were derived from vapor pressure temperature dependences. Thermodynamic data on cyclohexanamine derivatives available in the literature were collected and treated uniformly...

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Vaporization enthalpies of a series of the halogen-substituted fluorobenzenes

Sergey P. Verevkin, Vladimir N. Emel’yanenko, Mikhail A. Varfolomeev, Boris N. Solomonov, more

Fluid Phase Equilibria > 2015 > 387 > Complete > 160-168

Vapor pressures of 2-, 3-, and 4-halogen-substituted fluorobenzenes (halogen=Cl, Br, and I) were measured by the transpiration method. Molar standard enthalpies of vaporization were calculated from temperature dependences of vapor pressures. New enthalpies of vaporization at 298K and those available from literature were tested for consistency by correlation gas-chromatography and evaluated by group-additivity...

article

Thermochemistry of Ammonium Based Ionic Liquids: Thiocyanates—Experiments and Computations

Andrei V. Yermalayeu, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Sergey P. Verevkin

Journal of Solution Chemistry > 2015 > 44 > 3-4 > 754-768

Molar enthalpies of solution of tetra - n -butylammonium thiocyanate [N(Bu) ₄ ][SCN] and tetra - n -pentylammonium thiocyanate [N(Pe) ₄ ][SCN] in water were measured by using solution calorimetry. The enthalpy of combustion of [N(Bu) ₄ ][SCN] was measured by using rotation bomb combustion calorimetry and the...

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Search results for: Vladimir N. Emel’yanenko

Renewable platform chemicals: Thermochemical study of levulinic acid esters

Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods

Thermodynamics of enzyme-catalyzed esterifications: II. Levulinic acid esterification with short-chain alcohols

Benchmarking thermochemical experiments and calculations of nitrogen-containing substituted adamantanes

Nicotinamides: Evaluation of thermochemical experimental properties

Thermochemical study of rhodium(III) acetylacetonate

Adamantanes: Benchmarking of thermochemical properties

Thermodynamics of a model biological reaction: A comprehensive combined experimental and theoretical study

Six-membered ring aliphatic compounds: A search for regularities in phase transitions

Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

Benchmark thermodynamic properties of alkanediamines: Experimental and theoretical study

Thermochemistry of uracil and thymine revisited

Thermodynamic properties of glycerol: Experimental and theoretical study

Benchmark thermodynamic properties of 1,3-propanediol: Comprehensive experimental and theoretical study

Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study

Thermodynamic properties of cyclohexanamines: Experimental and theoretical study

Vaporization enthalpies of a series of the halogen-substituted fluorobenzenes

Thermochemistry of Ammonium Based Ionic Liquids: Thiocyanates—Experiments and Computations

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