Enthalpies of sublimation of l-methionine and dl-methionine: Knudsen’s effusion mass spectrometric study

Tyunina, V. V.; Krasnov, A. V.; Tyunina, E. Yu.; Badelin, V. G.; Rybkin, Vladimir V.

doi:10.1016/j.jct.2019.04.006

Cited by 12 publications

(13 citation statements)

References 55 publications

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“…Recently, Tyunina et al. determined

Δ_{cr}^{normalg} H_{m}^{0}

of L‐methionine and L‐threonine using Knudsen effusion coupled with mass spectrometry without attempting to determine the absolute vapor pressure from their experimental data. Their result for L‐threonine is in excellent agreement with our results unlike that for L‐methionine.…”

Section: Resultsmentioning

confidence: 99%

“…Their result for L‐threonine is in excellent agreement with our results unlike that for L‐methionine. The quoted uncertainties are specified to be ‘the overall standard deviations of the mean’ thus not accounting for uncertainties of the input data and possible systematic errors. The uncertainties reported by the authors of the other studies are evidently overly optimistic and do not cover even the stochastic part of the experimental uncertainty in some cases.…”

Section: Resultsmentioning

confidence: 99%

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Volatility Study of Amino Acids by Knudsen Effusion with QCM Mass Loss Detection

et al. 2020

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This work presents a new Knudsen effusion apparatus employing continuous monitoring of sample deposition using a quartzcrystal microbalance sensor with internal calibration by gravimetric determination of the sample mass loss. The apparatus was tested with anthracene and 1,3,5-triphenylbenzene and subsequently used for the study of sublimation behavior of several proteinogenic amino acids. Their low volatility and thermal instability strongly limit possibilities of studying their sublimation behavior and available literature data. The results presented in this work are unique in their temperature range and low uncertainty required for benchmarking theoretical studies of sublimation behavior of molecular crystals. The possibility of dimerization in the gas phase that would invalidate the effusion experiments is addressed and disproved by theoretical calculations. The enthalpy of sublimation of each amino acid is analyzed based on the contributions in two hypothetical sublimation paths involving the proton transfer in the solid and in the gas phase.[a] Dr.

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“…Recently, Tyunina et al. determined

Δ_{cr}^{normalg} H_{m}^{0}

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Volatility Study of Amino Acids by Knudsen Effusion with QCM Mass Loss Detection

et al. 2020

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“…A number of new experimental C p data have been published for saturated and unsaturated hydrocarbons, especially for bicyclo [ [14], and adamantane [15]. In addition, further C p values have been found for the amines hexamethylenetetramine [15], tetra-N-phenylbenzidine and 4,4 -bis (N-carbazolyl)-1,1 -biphenyl [16], 1,3,5-triazine [17], the ethers 1,3,5-trioxane [17], diethylene glycol n-pentyl ether [18], triethylene glycol monopentyl ether [19] and diphenyl ether [20], several alcohols and aldehydes [21], derivatives of glycidol [22], carboxylic acids [23,24], aliphatic esters [24][25][26][27], benzoates [28], haloalkanes [29,30], haloaromatics [31,32], thio ethers, sulfones and sulfoxides [33,34], alkanolamines, [35][36][37] and nitriles [38] For several compounds, more recent publications have been found the following: 4-ethylmorpholine [39], methionine [40], theophylline, and caffeine [41], as well as for (-)-menthone, (+)-pulegone, and (-)-isopulegol [42]. Beyond these, experimental C p values of a number of new compounds have been published: namely 3-amino-4-amidoximinofurazan [43], 3-fluoro-5-(3-pyridinyloxy)-benzenamine and N- [46], eugenol and (+)-carvone [47], indapamide [48], and the explosives EDNH and DNTA [49].…”

Section: Sources Of Heat-capacity Datamentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of the Group-Additivity Method

Naef

2020

Molecules

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The calculation of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, applying a universal computer algorithm based on the atom-groups additivity method, using refined atom groups. The atom groups are defined as the molecules’ constituting atoms and their immediate neighbourhood. In addition, the hydroxy group of alcohols are further subdivided to take account of the different intermolecular interactions of primary, secondary, and tertiary alcohols. The evaluation of the groups’ contributions has been carried out by solving a matrix of simultaneous linear equations by means of the iterative Gauss–Seidel balancing calculus using experimental data from literature. Plausibility has been tested immediately after each fitting calculation using a 10-fold cross-validation procedure. For the heat capacity of liquids, the respective goodness of fit of the direct (r2) and the cross-validation calculations (q2) of 0.998 and 0.9975, and the respective standard deviations of 8.24 and 9.19 J/mol/K, together with a mean absolute percentage deviation (MAPD) of 2.66%, based on the experimental data of 1111 compounds, proves the excellent predictive applicability of the present method. The statistical values for the heat capacity of solids are only slightly inferior: for r2 and q2, the respective values are 0.9915 and 0.9874, the respective standard deviations are 12.21 and 14.23 J/mol/K, and the MAPD is 4.74%, based on 734 solids. The predicted heat capacities for a series of liquid and solid compounds have been directly compared to those received by a complementary method based on the "true" molecular volume and their deviations have been elucidated.

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“…In addition, further Cp values have been found for the amines hexamethylenetetramine [14], tetra-N-phenylbenzidine and 4,4′-bis (N-carbazolyl)-1,1′biphenyl [15], 1,3,5-triazine [16], the ethers 1,3,5-trioxane [16], diethylene glycol n-pentyl ether [17], triethylene glycol monopentyl ether [18] and diphenyl ether [19], several alcohols and aldehydes [20], derivatives of glycidol [21], carboxylic acids [22,23], aliphatic esters [23][24][25][26], benzoates [27], haloalkanes [28,29], haloaromatics [30,31], thio ethers, sulfones and sulfoxides [32,33], alkanolamines [34][35][36] and nitriles [37]. For several compounds, more recent publications have been found: in particular for 4-ethylmorpholine [38], methionine [39], theophylline and caffeine [40], as well as for (-)-menthone, (+)-pulegone and (-)-isopulegol [41]. Beyond these, experimental Cp values of a number of new compounds have been published: namely 3-amino-4-amidoximinofurazan [42] [45], eugenol and (+)-carvone [46], indapamide [47] and the explosives EDNH and DNTA [48].…”

Section: Sources Of Heat-capacity Datamentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

Naef¹

2020

Preprint

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The calculation of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, applying a universal computer algorithm based on the atom-groups additivity method, using refined atom groups. The atom groups are defined as the molecules' constituting atoms and their immediate neighbourhood. In addition, the hydroxy group of alcohols are further subdivided to take account of the different intermolecular interactions of primary, secondary and tertiary alcohols. The evaluation of the groups' contributions has been carried out by means of a fast Gauss-Seidel fitting calculus using experimental data from literature. Plausibility has been tested immediately after each fitting calculation using a 10-fold cross-validation procedure. For the heat capacity of liquids, the respective goodness of fit of the direct (R2) and the cross-validation calculations (Q2) of 0.998 and 0.9975, and the respective standard deviations of 8.2 and 9.16 J/mol/K, together with a medium absolute percentage deviation (MAPD) of 2.69%, based on the experimental data of 1133 compounds, proves the excellent predictive applicability of the present method. The statistical values for the heat capacity of solids are only slightly inferior: for R2 and Q2, the respective values are 0.9915 and 0.9875, the respective standard deviations are 12.19 and 14.13 J/mol/K and the MAPD is 4.65%, based on 732 solids. The predicted heat capacities for a series of liquid and solid compounds has been directly compared to those received by a complementary method based on the "true" molecular volume [1] and their deviations elucidated.

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Enthalpies of sublimation of l-methionine and dl-methionine: Knudsen’s effusion mass spectrometric study

Cited by 12 publications

References 55 publications

Volatility Study of Amino Acids by Knudsen Effusion with QCM Mass Loss Detection

Volatility Study of Amino Acids by Knudsen Effusion with QCM Mass Loss Detection

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of the Group-Additivity Method

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

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