Measurement of low-temperature heat capacity by relaxation technique: Calorimeter performance testing and heat capacity of benzo[b]fluoranthene, benzo[k]fluoranthene, and indeno[1,2,3-cd]pyrene

Mahnel, Tomáš; Pokorný, Václav; Fulem, Michal; Sedmidubský, David; Růžička, Květoslav

doi:10.1016/j.jct.2019.105964

Cited by 13 publications

(25 citation statements)

References 109 publications

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“…Heat capacity of the Cu cup was subtracted from the total heat capacity using data recommended by Arblaster [16]. This technique was checked by measurement of compounds with reliable data obtained by adiabatic calorimetry (anthracene [17], l-asparagine [18], and glycine [19]) and uncertainty of results was found comparable to this reported previously [20] for samples encapsulated in Al DSC pans, i.e., the combined expanded uncertainty (0.95 level of confidence) of the heat capacity measurements is estimated to be…”

Section: Heat Capacity Measurementsmentioning

confidence: 98%

Heat Capacities of l-Arginine, l-Aspartic Acid, l-Glutamic Acid, l-Glutamine, and l-Asparagine

et al. 2021

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In an effort to establish reliable thermodynamic data for amino acids, heat capacity and phase behavior is reported for l-arginine (CAS RN: 74-79-3), l-aspartic acid (CAS RN: 56-84-8), l-glutamic acid (CAS RN: 56-86-0), l-glutamine (CAS RN: 56-85-9), and l-asparagine (CAS RN: 70-47-3). Prior to heat capacities measurement, thermogravimetric analysis was performed to determine decomposition temperatures. Crystal heat capacities of all five amino acids were measured by Tian-Calvet calorimetry in the temperature interval (262-358) K and by power compensation DSC in the temperature interval (215-451) K. Experimental values of this work were combined with the literature data obtained with adiabatic calorimetry. Low temperature heat capacities of l-arginine and l-asparagine, for which no or limited literature data were available, were measured using the relaxation (heat pulse) calorimetry. As a result, reference heat capacities and thermodynamic functions for crystalline phase from near 0 K to 450 K were developed. Keywords Crystalline phase • Heat capacity •This article is part of the Special Issue in Memory of Professor Talgat Khasanshin.

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Section: Heat Capacity Measurementsmentioning

confidence: 98%

Heat Capacities of l-Arginine, l-Aspartic Acid, l-Glutamic Acid, l-Glutamine, and l-Asparagine

et al. 2021

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“…However, a recent scan of the literature brought forth a number of further publications, which either confirmed previous data or even improved the conformance with prediction, but also enabled an extension of the applicability of the present GA approach. 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].…”

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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“…The specific heat capacity of a sample is determined by measuring the thermal response to a change in heating conditions [ 35 ]. Uncertainty in the heat capacity obtained using PPMS was investigated recently in our laboratory [ 36 ]. Based on testing with several compounds [ 36 ], the combined expanded uncertainty (0.95 level of confidence) of the heat capacity measurements is estimated to be

below 10 K,

in the temperature range from 10 to 40 K and

in the temperature range from 40 to 300 K.…”

Section: Methodsmentioning

confidence: 99%

Heat Capacities of l-Histidine, l-Phenylalanine, l-Proline, l-Tryptophan and l-Tyrosine

et al. 2021

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In an effort to establish reliable thermodynamic data for proteinogenic amino acids, heat capacities for l-histidine (CAS RN: 71-00-1), l‑phenylalanine (CAS RN: 63-91-2), l‑proline (CAS RN: 147-85-3), l‑tryptophan (CAS RN: 73-22-3), and l-tyrosine (CAS RN: 60-18-4) were measured over a wide temperature range. Prior to heat capacity measurements, thermogravimetric analysis was performed to determine the decomposition temperatures while X-ray powder diffraction (XRPD) and heat-flux differential scanning calorimetry (DSC) were used to identify the initial crystal structures and their possible transformations. Crystal heat capacities of all five amino acids were measured by Tian–Calvet calorimetry in the temperature interval from 262 to 358 K and by power compensation DSC in the temperature interval from 307 to 437 K. Experimental values determined in this work were then combined with the literature data obtained by adiabatic calorimetry. Low temperature heat capacities of l‑histidine, for which no literature data were available, were determined in this work using the relaxation (heat pulse) calorimetry from 2 K. As a result, isobaric crystal heat capacities and standard thermodynamic functions up to 430 K for all five crystalline amino acids were developed.

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Measurement of low-temperature heat capacity by relaxation technique: Calorimeter performance testing and heat capacity of benzo[b]fluoranthene, benzo[k]fluoranthene, and indeno[1,2,3-cd]pyrene

Cited by 13 publications

References 109 publications

Heat Capacities of l-Arginine, l-Aspartic Acid, l-Glutamic Acid, l-Glutamine, and l-Asparagine

Heat Capacities of l-Arginine, l-Aspartic Acid, l-Glutamic Acid, l-Glutamine, and l-Asparagine

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

Heat Capacities of l-Histidine, l-Phenylalanine, l-Proline, l-Tryptophan and l-Tyrosine

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