Thermophysical Properties for Alkylphosphonate and Alkylphosphate Compounds

Organophosphorus compounds have a wide range of applications; they are commonly used as drugs or pesticides or in the production of ion batteries. However, some organophosphorus compounds, which were developed as warfare nerve agents, are neurotoxic and potentially lethal to living organisms. On the...

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Bibliographic Details
Published inInternational journal of thermophysics Vol. 45; no. 4
Main Authors Piltan, Aidana, Štejfa, Vojtěch, Fulem, Michal, Růžička, Květoslav
Format Journal Article
LanguageEnglish
Published New York Springer US 01.04.2024
Springer Nature B.V
Subjects
Classical Mechanics
Condensed Matter Physics
Decontamination
Harmonic oscillators
Ideal gas
Industrial Chemistry/Chemical Engineering
Molecular structure
Nerves
Organophosphorus compounds
Physical Chemistry
Physics
Physics and Astronomy
Rigid rotors
Specific heat
Thermodynamic properties
Thermodynamics
Thermophysical properties
Vapor pressure
Thermodynamics
Simulants
Heat capacities
Vapor pressures
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Summary:Organophosphorus compounds have a wide range of applications; they are commonly used as drugs or pesticides or in the production of ion batteries. However, some organophosphorus compounds, which were developed as warfare nerve agents, are neurotoxic and potentially lethal to living organisms. On the basis of the literature search, certain properties of these compounds are not well known. Knowledge of thermodynamic properties and the availability of reliable data are fundamental in the development of methods for detecting, treating, and safely analyzing decontamination. For research purposes, substitutes, called simulants, which have similar molecular structures and properties but are less toxic, are often employed. This work presents a thermodynamic study of four organophosphorus nerve agent simulants: trimethyl phosphate, triethyl phosphate, dimethyl methylphosphonate, and diethyl methylphosphonate. Differential scanning calorimeter and a Tian–Calvet type calorimeter were used to analyze their phase behavior and measure the liquid heat capacities, respectively. Vapor pressures were experimentally determined with the static method. Ideal-gas heat capacities were calculated using the R1SM approach, which combines the rigid rotor–harmonic oscillator model, the one-dimensional hindered rotor model, and the mixing model. The results obtained were compared with the data from the literature and simultaneously correlated to obtain a highly reliable thermodynamic description. Graphical Abstract
ISSN:0195-928X
1572-9567
DOI:10.1007/s10765-024-03349-9