An approach for the calculation of vaporization enthalpies of aromatic and heteroaromatic compounds at 298.15 K applicable to supercooled liquids

BN Solomonov, MI Yagofarov - Journal of Molecular Liquids, 2020 - Elsevier
An approach for the calculation of the vaporization enthalpies of aromatic and
heteroaromatic compounds at T= 298.15 K with accuracy competitive with experiment was …

Additivity of vaporization enthalpy: Group and molecular contributions exemplified by alkylaromatic compounds and their derivatives

BN Solomonov, MI Yagofarov… - Journal of Molecular …, 2021 - Elsevier
Recently we proposed a system of methods for evaluation of the phase transition enthalpies
of aromatic and heteroaromatic compounds, on the one hand, and aliphatic compounds, on …

Experimental and computational thermochemistry of methyl hydroxybenzoates revisited

AR Ibragimova, MA Varfolomeev, MA Ziganshin… - The Journal of Chemical …, 2023 - Elsevier
In the present work vapour pressures temperature dependencies for isomeric methyl
hydroxybenzoates over the liquid and solid phases were measured by transpiration method …

Additive scheme of solvation enthalpy for linear, cyclic and branched-chain aliphatic compounds at 298.15 K

RN Nagrimanov, AA Samatov… - Journal of Molecular …, 2019 - Elsevier
In this work, an additive scheme for the estimation of solvation enthalpy of saturated and
unsaturated aliphatic hydrocarbons, alcohols, ketones, aldehydes and nitriles in n-heptane …

New aspects in the thermochemistry of solid-liquid phase transitions of organic non-electrolytes

MI Yagofarov, RN Nagrimanov… - Journal of Molecular …, 2018 - Elsevier
Thermochemistry of solid-liquid phase transitions plays an important role in solidification
studies of polymers, metals, inorganic salts, and low-molecular organic compounds …

Microsolvation of phenol in water: structures, hydration free energy and enthalpy

A Malloum, J Conradie - Molecular Simulation, 2023 - Taylor & Francis
In this work, we have studied the microsolvation of phenol in water. We started by identifying
initial configurations of phenol-water clusters using classical molecular dynamics. The …

Norm indexes for predicting enthalpy of vaporization of organic compounds at the boiling point

Q Jia, X Yan, T Lan, F Yan, Q Wang - Journal of Molecular Liquids, 2019 - Elsevier
Enthalpy of vaporization (∆ H v) is an important physicochemical property and has been
widely used in chemical industry and process design. In this work, based on the concept of …

Improving the method of solution calorimetry for evaluation of the enthalpies of phase transitions and condensed state enthalpies of formation

RN Nagrimanov, AA Samatov, DH Zaitsau… - The Journal of Chemical …, 2019 - Elsevier
In the present work, n-heptane was tested as a solvent with the zero-thermal effect of
solution enthalpy for normal and cyclic alkanes. For alkanes in n-heptane, no obvious …

Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols

MI Yagofarov, RN Nagrimanov… - The Journal of Chemical …, 2017 - Elsevier
In this work a method for determination of sublimation and vaporization enthalpies of
substituted phenols was developed. This method is a modification of solution calorimetry …

Estimation of sublimation enthalpies of aromatic compounds as a function of temperature

MI Yagofarov, IS Balakhontsev… - The Journal of Chemical …, 2022 - Elsevier
Reconciliation of the sublimation enthalpies, on the one hand, and the enthalpies of fusion
and vaporization, on the other, is often performed during critical analysis in phase transition …