Research on synthesis and thermodynamic properties of 2-methoxycyclohexanol

Feng, Junbo; Shang, Yudong; Zhang, Yadong

doi:10.1007/s10973-017-6784-4

Cited by 2 publications

(2 citation statements)

References 21 publications

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“…Beyond these compilations a large number of recent papers presenting the heat-capacity data of several classes of compounds and of individual molecules of any kind as well as their temperature dependence have been published up to the present. Special mention shall be given to the hydrocarbons [49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65], halogenated hydrocarbons [66,67,68,69,70,71], unsubstituted and substituted alcohols and polyols including sugar derivatives [72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107], phenol derivatives [108,109], carboxylic acids […”

Section: Resultsmentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

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A universally applicable method for the prediction of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, derived from their “true” volume. The molecules’ “true” volume in A3 is calculated on the basis of their geometry-optimized structure and the Van-der-Waals radii of their constituting atoms by means of a fast numerical algorithm. Good linear correlations of the “true” volume of a large number of compounds encompassing all classes and sizes with their experimental liquid and solid heat capacities over a large range have been found, although noticeably distorted by intermolecular hydrogen-bond effects. To account for these effects, the total amount of 1303 compounds with known experimental liquid heat capacities has been subdivided into three subsets consisting of 1102 hydroxy-group-free compounds, 164 monoalcohols/monoacids, and 36 polyalcohols/polyacids. The standard deviations for Cp(liq,298) were 20.7 J/mol/K for the OH-free compunds, 22.91 J/mol/K for the monoalcohols/monoacids and 16.03 J/mol/K for the polyols/polyacids. Analogously, 797 compounds with known solid heat capacities have been separated into a subset of 555 OH-free compounds, 123 monoalcohols/monoacids and 119 polyols/polyacids. The standard deviations for Cp(sol,298) were calculated to 23.14 J/mol/K for the first, 21.62 J/mol/K for the second, and 19.75 J/mol/K for the last subset. A discussion of structural and intermolecular effects influencing the heat capacities as well as of some special classes, in particular hydrocarbons, ionic liquids, siloxanes and metallocenes, has been given. In addition, the present method has successfully been extended to enable the prediction of the temperature dependence of the solid and liquid heat capacities in the range between 250 and 350 K.

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Section: Resultsmentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

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“…An especially extended amount of research has been done with hydrocarbons including alkanes, alkenes, alkynes, and aromatics , forming the core of the various carbon groups. In addition, many data have dealt specifically with alcohols and phenol derivatives [61][62][63][64][65][66][67][68][69][70][71][72][73][74], ethers [75][76][77][78][79][80][81][82][83][84], carbaldehydes [85][86][87][88][89][90][91][92][93][94], ketones [95][96][97][98][99][100][101][102][103][104][105][106][107][108][109]...…”

Section: Sources Of Heat-of-combustion and Formation Datamentioning

confidence: 99%

Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules

Naef

Acree

2021

Molecules

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The calculation of the heats of combustion DH°c and formation DH°f of organic molecules at standard conditions is presented using a commonly applicable computer algorithm based on the group-additivity method. This work is a continuation and extension of an earlier publication. The method rests on the complete breakdown of the molecules into their constituting atoms, these being further characterized by their immediate neighbor atoms. The group contributions are calculated by means of a fast Gauss–Seidel fitting calculus using the experimental data of 5030 molecules from literature. The applicability of this method has been tested by a subsequent ten-fold cross-validation procedure, which confirmed the extraordinary accuracy of the prediction of DH°c with a correlation coefficient R2 and a cross-validated correlation coefficient Q2 of 1, a standard deviation σ of 18.12 kJ/mol, a cross-validated standard deviation S of 19.16 kJ/mol, and a mean absolute deviation of 0.4%. The heat of formation DH°f has been calculated from DH°c using the standard enthalpies of combustion for the elements, yielding a correlation coefficient R2 for DH°f of 0.9979 and a corresponding standard deviation σ of 18.14 kJ/mol.

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Research on synthesis and thermodynamic properties of 2-methoxycyclohexanol

Cited by 2 publications

References 21 publications

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules

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