Solubility of nonpolar gases in tetrahydropyran at 0 to 30�C and 101.33 kPa partial pressure of gas

Gibanel, F.; López, Marı́a C.; Royo, F.M.; Rodrı́guez, V.D.; Urieta, José S.

doi:10.1007/bf00974033

Cited by 19 publications

(13 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The values of all these thermodynamic quantities for the gases dissolved in 2,5DMTHF are gathered in Table 4. which is very similar to that observed in other cycloethers [1][2][3][4][5] as well as in many other organic solvents.…”

Section: Thermodynamic Functions Associated With the Solution Processessupporting

confidence: 89%

“…In order to obtain the solubilities of the gases, the data reduction of temperature, pressure and the dissolved volume of wet gas (mixture of gas and vapor of the liquid solvent) were carried out following a modification [1] of the method proposed by Tominaga et al [28], modification which takes into account the particularities of our experimental design. Gas-liquid equilibrium is determined using a method of trial and error making use of the equations:…”

Section: Apparatus and Proceduresmentioning

confidence: 99%

“…A series of previous papers about solubilities of nonpolar gases in different cycloethers has been published by our research group [1][2][3][4][5] in order to show the influence of the ether group, ring size and substitutions, on the solubility of these gases, and ultimately, on the intermolecular potential of the solvent molecules. In this work we continue this series, now reporting the solubility of 13 nonpolar gases (He, Ne, Ar, Kr, Xe, H 2 , D 2 , N 2 , CH 4 , C 2 H 4 , C 2 H 6 , CF 4 , and SF 6 ) in 2,5-dimethyltetrahydrofuran (2,5DMTHF) at several temperatures.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Urieta

Gibanel

Martínez-López

et al. 2019

The Journal of Chemical Thermodynamics

View full text Add to dashboard Cite

show abstract

Section: Thermodynamic Functions Associated With the Solution Processessupporting

confidence: 89%

Section: Apparatus and Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Urieta

Gibanel

Martínez-López

et al. 2019

The Journal of Chemical Thermodynamics

View full text Add to dashboard Cite

show abstract

“…In the absence of rotors, all modes were considered harmonic and ring conformers were explicitly accounted for by summing Boltzmann-weighted contributions. Tunneling was included via Eckart barriers, and Lennard-Jones parameters were approximated following Gibanel et al [22] .…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane

Rotavera

Savee

Antonov

et al. 2017

Proceedings of the Combustion Institute

View full text Add to dashboard Cite

Multiplexed photoionization mass spectrometry (MPIMS) is used to determine branching fractions of conjugate alkenes from R + O 2 oxidation reactions for cyclohexane ( c -C 6 H 12 ) and tetrahydropyran ( c -C 5 H 10 O), a lignocellulosic-derived oxygenated biofuel. Because conjugate alkene formation is coincident with the formation of HO 2 , the results reveal the temperature-and pressure-dependent influence of the oxygen heteroatom on chain-termination propensity. The experiments were conducted using Cl-initiated oxidation at 10 and 1520 Torr and from 500 to 700 K, and ab initio calculations of bond energies, saddle point energies, and rate coefficients of unimolecular decomposition of α-tetrahydropyranyl were conducted to complement the experiments.Relative to the initial radical concentration [R] 0 the trend in conjugate alkene branching fraction exhibits monotonic positive temperature dependence in both cyclohexane and tetrahydropyran, except for the latter species at 10 Torr where increasing the temperature to 700 K caused an appreciable decrease. The decrease in the branching fraction with increasing temperature in tetrahydropyran oxidation occurs because ring-opening rates of α-tetrahydropyranyl radicals, enabled by weak C-O bond dissociation energies, exceed rates of O 2 -addition. Ring-opening rate coefficients for α-tetrahydropyranyl, computed from stationary points at the CCSD(T)-F12a/cc-PVDZ//M06-2X/6-311 ++ G * * level of theory, confirm that ring-opening at 700 K is favorable and higher oxygen concentrations are required for O 2 -addition rates to be significant. With increased temperature and lower [O 2 ], α-tetrahydropyranyl radicals preferentially undergo unimolecular decomposition into the linear radical ˙ C H 2 ( C H 2 ) 3 CHO . Conjugate alkene branching fractions measured at 1520 Torr for both cyclohexane and tetrahydropyran followed monotonic positive temperature dependence. The change in the tetrahydropyran trend at 1520 Torr relative to the 10 Torr measurements is ascribed to the increase in oxygen concentration mitigating ring-opening reactions of the initial R radicals.In contrast to the results at higher temperature, where ring-opening of tetrahydropyranyl radicals interrupts R + O 2 chemistry and reduces the formation of conjugate alkenes, branching fractions measured below 700 K were higher in tetrahydropyran compared to cyclohexane at 10 Torr. The difference suggests BRotave@Sandia.gov (B. Rotavera), CATaatj@Sandia.gov (C.A. Taatjes). that the ether group renders chain-termination pathways more-facile. Saddle point energy calculations on the surfaces of equatorial ROO conformers reveal that the barrier height to direct HO 2 formation from α-tetrahydropyranylperoxy is lower by ca. 5 kcal/mol compared to cyclohexylperoxy at the CBS-QB3 level of theory, which facilitates low-temperature chain-termination.

show abstract

“…The solubility values, expressed as mole fraction of gas dissolved in a liquid binary mixture, were calculated using a reduction method described in detail elsewhere [6]. The method, which takes into account the specific features of our device mentioned above, is an extension of a trial-and-error approach to determine the solubility of a gas in a pure liquid [28].…”

Section: Solubility Calculationsmentioning

confidence: 99%

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Mainar

Martínez-López

Urieta

et al. 2019

The Journal of Chemical Thermodynamics

View full text Add to dashboard Cite

2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry's constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. The results have been compared with those obtained by scaled particle theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.

show abstract

Solubility of nonpolar gases in tetrahydropyran at 0 to 30�C and 101.33 kPa partial pressure of gas

Cited by 19 publications

References 24 publications

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Contact Info

Product

Resources

About

Solubility of nonpolar gases in tetrahydropyran at 0 to 30�C and 101.33 kPa partial pressure of gas

Cited by 19 publications

References 24 publications

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Contact Info

Product

Resources

About

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa