Heat capacities of thiane sulfones and thiane sulfoxide

Roux, Marı́a Victoria; Temprado, Manuel; Jiménez, Pilar; Guzmán-Mejía, Ramón; Juaristi, Eusebio; Chickos, James S.

doi:10.1016/s0040-6031(03)00220-x

Cited by 21 publications

(1 citation statement)

References 24 publications

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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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