The Molecular State of the Vapor of Acetic Acid at Low Pressures at 25, 30, 35 and 40°

“…These parameters are given in Table 2 together with some information about the underlying experimental [79][80][81][82][83][84][85] data used in the parameter estimation procedure. For acetic acid only the parameters of the "monomeric acid" (M) are given, because the parameters of the "dimeric" species (D) are approximated by:…”

Section: Pure Component Parametersmentioning

confidence: 99%

An extension of the Peng–Robinson equation of state for the correlation and prediction of high-pressure phase equilibrium in systems containing supercritical carbon dioxide and a salt

Sieder

Maurer

2004

Fluid Phase Equilibria

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“…Therefore, any mechanism which could stabilize the O-H bond at high coverage could be responsible for this effect. Since it is known that the dissociation energy for producing two monomer acetic acid molecules from a dimer in the gas phase is 0.71 eV, 17 it is possible that the 0.7 eV activation energy difference between acetate formation at high and low coverage can be attributed to the hydrogen bonding stabilization between acetic acid molecules at high coverage. In addition, at high coverage the possibility of the desorption of extra acetic acid cannot be eliminated in the process of conversion to acetate to establish the ordered overlayer structure which coverage is 1/8 ML.…”

Section: B Activated Decomposition Of Acetic Acid To Acetatementioning

confidence: 99%

Thermal excitation of rotation of the methyl group in chemisorbed acetate on Cu(110)

Lee

Ahner

Mocuta

et al. 2000

The Journal of Chemical Physics

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The adsorption of acetic acid on the Cu͑110͒ surface has been investigated by the time-of-flight electron stimulated desorption ion angular distribution technique by observing H ϩ ͑D ϩ ͒ ions from the methyl groups. The activated conversion of acetic acid to acetate has been witnessed by observing the formation of oriented acetate species. It has been found that the activation energy for acetate formation varies from 0.39Ϯ0.06 eV at low coverage to 1.1Ϯ0.1 eV at high coverage, possibly because of acetic acid stabilization at high coverage by hydrogen bonding. Methyl groups are oriented with one C-H bond azimuthally directed in the ͗11 0͘ direction. At high coverage, the methyl groups are tilted slightly in the ͗11 0͘ direction due to repulsive acetate-acetate interactions.The activated rotation of the methyl groups on adsorbed acetate is clearly observed by the electron stimulated desorption ion angular distribution method and the barrier height for CH 3 rotation is estimated to be 12Ϯ6 meV, and for CD 3 groups to be 7Ϯ4 meV. The small inverse D isotope effect is postulated to be caused by higher amplitude CH 3 wagging motions compared to CD 3 , which permit slightly higher hyperconjugation for CH 3 as this group interacts with the anchoring carboxyl group.

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The Molecular State of the Vapor of Acetic Acid at Low Pressures at 25, 30, 35 and 40°

Cited by 70 publications

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Acetic Acid Vapor: 2. A Statistical Mechanical Critique of Vapor Density Experiments

Acetic Acid Vapor: 2. A Statistical Mechanical Critique of Vapor Density Experiments

An extension of the Peng–Robinson equation of state for the correlation and prediction of high-pressure phase equilibrium in systems containing supercritical carbon dioxide and a salt

Thermal excitation of rotation of the methyl group in chemisorbed acetate on Cu(110)

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