Vapour pressures and enthalpies of vaporisation of alkyl formamides

Zaitseva, Ksenia V.; Zaitsau, Dzmitry H.; Varfolomeev, Mikhail A.; Verevkin, Sergey P.

doi:10.1016/j.fluid.2019.04.036

Cited by 16 publications

(12 citation statements)

References 38 publications

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“…For N,N-dimethylformamide (C 3 H 7 NO; 4), Vasil'eva et al reported an enthalpy of formation of (−239.4 ± 0.6) kJ mol −1 for the liquid at T = 298.15 K. 49 Zaitseva et al recommended a value of (47.2 ± 0.2) kJ mol −1 for the enthalpy of vaporization at T = 298.15 K. 50 This corresponds to a gas-phase enthalpy of formation of (−192.2 ± 0.6) kJ mol −1 at T = 298.15 K. In the present work, a value of 17.72 kJ mol −1 was computed for the enthalpy content. That includes hindered-rotor corrections using barriers of 4.78 and 9.13 kJ mol −1 for the two methyl rotors.…”

Section: ■ Introductionmentioning

confidence: 99%

Multireaction Approach to Quantum Thermochemistry

Irikura

2020

J. Phys. Chem. A

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Gas-phase enthalpies of formation are frequently obtained from electronic-structure calculations. For a compound containing elements that are not permanent gases, experimental data are needed to connect the ab initio energies with the elements in their standard states. Usually only one chemical reaction, such as atomization, is used to make this connection. Using a single reaction has the supposed advantage of producing a single value, but it remains challenging to estimate the associated uncertainty. Here, we propose using several chemical reactions instead of one. This yields several values for the target enthalpy of formation. The relative reliability of each reaction is estimated and used for weighted averaging of the corresponding enthalpies of formation. The resulting weighted mean is an estimate for the target quantity, and the standard deviation of the weighted mean is a reasonable estimate for the associated standard uncertainty. Two implementations are explored here and applied predictively to dihydrolevoglucosenone (cyrene), which has been proposed as a "green" polar aprotic solvent.

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Section: ■ Introductionmentioning

confidence: 99%

Multireaction Approach to Quantum Thermochemistry

Irikura

2020

J. Phys. Chem. A

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“…The Antoine and Clarke–Glew equations reflect the temperature dependence of the saturated vapor pressure of the tested chemicals. They are presented in eqs and , respectively. log 10 nobreak0em0.1em⁡ p s = A − B C + ( T / K ) In eq , A (dimensionless), B (in K), and C (in K) are fitted parameters and could be regressed by the experimental data. R nobreak0em0.1em⁡ ln ( p s p 0 ) = prefix− Δ l g G m 0 ( θ 0 ) θ 0 + Δ l g H m 0 ( θ 0 ) ( 1 θ 0 − 1 T ) + Δ l g C normalp , normalm 0 ( θ 0 ) [ true( θ 0 T true) − 1 + ln true( T θ 0 true) ] In eq , p s is the vapor pressure and p 0 ( p 0 = 1...…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Density, Viscosity, and Vapor Pressure of 1,1,3,5,5-Pentamethyl-3-phenyltrisiloxane, 3-(Dimethylsilyloxy)-1,1,5,5-tetramethyl-3-phenyltrisiloxane, and 1,1,5,5-Tetramethyl-3,3-diphenyltrisiloxane

Wu,

Zhang,

Cao

et al. 2024

J. Chem. Eng. Data

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TMDP) were obtained at different pressures ranging from 3.000 to 58.000 kPa. The density and viscosity of PTMP, DMTMP, and TMDP were determined at different temperatures ranging from 293.15 to 328.15 K. The density data were well correlated by using a linear equation. The viscosity values were calculated with the Andrade, Ghatee, Litovitz, and Vogel−Fulcher− Tammann (VFT) equations. The saturated vapor pressure of these compounds as a function of saturated temperature was well correlated with both the Clarke− Glew and Antoine equations. The Nannoolal model was used to estimate the critical pressure, temperature, and volume properties via the group contribution method. The critical parameters were used to estimate the acentric factor (ω) of PTMP, DMTMP, and TMDP at a reduced saturated vapor pressure that was calculated from either the Clarke−Glew or Antoine equations. The values of the regressed VLE equation parameters, molar evaporation enthalpies, and ω of PTMP, DMTMP, and TMDP are essential data for industrial separation processes.

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“…As NMF and DMF serve as model substances for studying interactions in biological systems, they have been extensively studied both experimentally [ 6 , 14 , 15 , 16 , 17 ] and computationally [ 18 , 19 , 20 , 21 ]. Both compounds could be used in parametrizing molecular dynamics force fields (FFs) for an accurate representation of peptide bond behavior, or for FF verification.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

Růžička,

Štejfa,

Červinka

et al. 2024

Molecules

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An extensive thermodynamic study of N-methylformamide (CAS RN: 123-39-7) and N,N-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of N-methylformamide were measured by Tian–Calvet calorimetry in the temperature interval (250–300) K. The vapor pressures for N-methylformamide and N,N-dimethylformamide were measured using static method in the temperature range 238 K to 308 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental and selected literature data for vapor pressures, vaporization enthalpies, and liquid phase heat capacities and the calculated ideal-gas heat capacities were treated together to ensure overall thermodynamic consistency of the results. The resulting vapor pressure equation is valid from the triple point to the normal boiling point temperature.

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Vapour pressures and enthalpies of vaporisation of alkyl formamides

Cited by 16 publications

References 38 publications

Multireaction Approach to Quantum Thermochemistry

Multireaction Approach to Quantum Thermochemistry

Density, Viscosity, and Vapor Pressure of 1,1,3,5,5-Pentamethyl-3-phenyltrisiloxane, 3-(Dimethylsilyloxy)-1,1,5,5-tetramethyl-3-phenyltrisiloxane, and 1,1,5,5-Tetramethyl-3,3-diphenyltrisiloxane

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

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