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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| Published in | International journal of thermophysics Vol. 45; no. 4 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
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New York
Springer US
01.04.2024
Springer Nature B.V |
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| Abstract | 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 |
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| AbstractList | 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. 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 Abstract 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 |
| ArticleNumber | 59 |
| Author | Štejfa, Vojtěch Růžička, Květoslav Piltan, Aidana Fulem, Michal |
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| Cites_doi | 10.1111/1468-2346.12131 10.1016/j.jil.2021.100016 10.1021/je8010024 10.3390/toxins6061761 10.1021/je500428d 10.1016/0040-6031(93)80080-T 10.1063/1.555942 10.1021/je100398m 10.1039/tf9666200539 10.1016/j.jct.2019.106043 10.1016/j.fluid.2010.06.019 10.1016/0022-2860(83)90052-2 10.3390/molecules27072269 10.1063/1.5051570 10.1016/j.molliq.2020.114019 10.1016/0022-2860(84)87043-X 10.1063/1.5093767 10.1063/1.3382344 10.1016/0022-2860(77)87040-3 10.4103/0975-7406.68498 10.1016/j.jms.2004.04.002 10.1021/acs.jced.6b00523 10.1016/j.jhazmat.2011.07.077 10.1016/0022-2860(95)08733-C 10.1021/je900258f 10.1017/S0020818300001582 10.1016/j.jct.2018.08.034 10.1164/rccm.201406-1150CI 10.1016/j.cplett.2005.02.067 10.1016/S0065-2423(04)38006-6 10.1002/14356007.a19_545.pub2 10.1039/JR9300001310 |
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| Snippet | Organophosphorus compounds have a wide range of applications; they are commonly used as drugs or pesticides or in the production of ion batteries. However,... Abstract Organophosphorus compounds have a wide range of applications; they are commonly used as drugs or pesticides or in the production of ion batteries.... |
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| SubjectTerms | 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 |
| Title | Thermophysical Properties for Alkylphosphonate and Alkylphosphate Compounds |
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