Comprehensive study of the thermodynamic properties for 2-methyl-3-buten-2-ol

Zaitsau, Dzmitry H.; Paulechka, Eugene; Firaha, Dzmitry S.; Blokhin, Andrey V.; Kabo, Gennady J.; Bazyleva, Ala; Kabo, Andrey G.; Varfolomeev, Mikhail A.; Sevruk, V.M.

doi:10.1016/j.jct.2015.07.028

Cited by 8 publications

(3 citation statements)

References 62 publications

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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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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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“…2-Methyl-3-buten-2-ol (MBE) is used mainly as a basic starting material or intermediate in the synthesis of vitamins A and E, medical drugs, shampoos, cosmetics, fine fragrances, and household cleaners. − Those manufacturing industries generate a large amount of wastewater with different contents of MBE. Taking into consideration that the expensiveness of MBE and underlying environmental pollution, it is hoped that MBE could be separated and recycled economically.…”

Section: Introductionmentioning

confidence: 99%

Measurement and Thermodynamic Modeling of Ternary (Liquid + Liquid) Equilibrium for Extraction of 2-Methyl-3-buten-2-ol from Aqueous Solution with Different Solvents

et al. 2020

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Liquid−liquid equilibrium (LLE) data for water + 2-methyl-3-buten-2-ol + (isopropyl ether or 4-methylpentan-2-ol or p-xylene or ethyl acetate) ternary systems was measured at 308.2 K under 101.3 kPa. Distribution coefficients and separation factors were obtained and applied to evaluate the extraction capacity of selected solvents. Furthermore, the experimental LLE data were successfully correlated by the nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models, which showed a root-mean-square deviation (RMSD) of less than 0.78% for all systems.

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“…In this work, a thorough study of thermodynamic properties and phase behavior of L-and DL-menthol was carried out as a continuation of our effort [18][19][20][21][22] to establish reliable physicochemical data for biogenic compounds relevant to environmental modeling as well as to other types of calculations and processes requiring phase equilibrium and thermodynamic data. The experimental part consists of vapor pressure measurements using two static apparatus, and calorimetric measurements of the solid and liquid-phase heat capacities (adiabatic and Tian-Calvet calorimetry).…”

Section: Introductionmentioning

confidence: 99%

Polymorphism and thermophysical properties of l- and dl-menthol

Štejfa

Bazyleva

Fulem

et al. 2019

The Journal of Chemical Thermodynamics

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The thermodynamic properties, phase behavior, and kinetics of polymorphic transformations of racemic (DL-) and enantiopure (L-) menthol were studied using a combination of advanced experimental techniques, including static vapor pressure measurements, adiabatic calorimetry, Tian-Calvet calorimetry, differential scanning calorimetry (DSC), and variable-temperature X-ray powder diffraction. Several concomitant polymorphs (α, β, γ, and δ forms) were observed and studied. A continuous transformation to the stable α form was detected by DSC and monitored in detail using X-ray powder diffraction. A long-term coexistence of the stable crystalline form with the liquid phase was observed. The vapor pressure measurements of both compounds were performed using two static apparatus over a temperature range from 274 K to 363 K. Condensedphase heat capacities were measured by adiabatic and Tian-Calvet calorimetry in the wide temperature interval from 5 K to 368 K. Experimental data of Land DL-menthol are compared mutually as well as with available literature results. The thermodynamic functions of crystalline and liquid L-menthol between 0 K and 370 K were calculated from the calorimetric results. The thermodynamic properties in the ideal-gas state were obtained by combining statistical thermodynamics and quantum chemical calculations based on a thorough conformational analysis. Calculated ideal-gas heat capacities and experimental data on vapor pressure and condensed-phase heat capacity were treated simultaneously to obtain a consistent thermodynamic description. Based on the obtained results, the phase diagrams of L-menthol and DL-menthol were suggested.

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Comprehensive study of the thermodynamic properties for 2-methyl-3-buten-2-ol

Cited by 8 publications

References 62 publications

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

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

Measurement and Thermodynamic Modeling of Ternary (Liquid + Liquid) Equilibrium for Extraction of 2-Methyl-3-buten-2-ol from Aqueous Solution with Different Solvents

Polymorphism and thermophysical properties of l- and dl-menthol

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