Solubility of gases in liquids. 21. Solubility of He, Ne, Ar, Kr, N2, O2, CH4, CF4, and SF6in 2,2,4-trimethylpentane atT= 298.15 K

Hesse, Paul J.; Battino, Rubin; Scharlin, Pirketta; Wilhelm, Emmerich

doi:10.1006/jcht.1999.0529

Cited by 15 publications

(12 citation statements)

References 37 publications

(50 reference statements)

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“…Hence, the calculated values for the reactions containing O 2 -binding have been corrected with the experimental Gibb's free energy for solvation of molecular oxygen. Henry's constant for oxygen in different solvents such as n -alkanes, methanol, ethers, and benzene − has been determined and can be used to calculate the solvation energy for molecular oxygen. The solvation free energies range from 2.2 to 2.8 kcal/mol for the different organic solvents.…”

Section: Resultsmentioning

confidence: 99%

A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

Blomberg

Siegbahn

et al. 2003

J. Phys. Chem. B

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The mechanism for prostaglandin G 2 synthesis in the cyclooxygenase active site of prostaglandin H synthase has been investigated using hybrid density functional theory (B3LYP). The calculations show that the sixstep radical mechanism for the transformation of arachidonic acid to prostaglandin G 2 suggested by Hamberg and Samuelsson is energetically feasible. The overall driving force for the reaction starting with the arachidonic acid and the active-site tyrosyl radical is estimated to be about 37 kcal/mol, and two barriers are found to be about 15 kcal/mol, in good agreement with the experimental rate corresponding to a barrier of 14.8 kcal/mol. Competing reactions are also investigated.

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Section: Resultsmentioning

confidence: 99%

A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

Blomberg

Siegbahn

et al. 2003

J. Phys. Chem. B

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“…Solubility of CH 4 in n -alkanes as a function of the carbon number ( C n ) of n -alkanes at different temperatures and pressures. Comparison of PC-SAFT (solid lines), PSRK (dashed lines), and SRK/MHV2 (dotted lines) to experimental data ,,,, (symbols).…”

Section: Resultsmentioning

confidence: 99%

Modeling of Gas Solubility in Hydrocarbons Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Zheng

Wang³

et al. 2019

Ind. Eng. Chem. Res.

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Fitted functions that correlate binary interaction parameters (BIP) for the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) with the carbon number of n-alkanes were established for gas solubility in n-alkanes using solubility data of gases in a few selected n-alkanes typically with 10–28 carbon atoms. Data screening was made to ensure accuracy and consistency of data used for parametrization and validation. The PC-SAFT EoS using the BIPs by the established fitted functions was evaluated against experimental data. It was found that the PC-SAFT EoS is quantitatively accurate for the entire homologous series of n-alkanes, regardless of whether the data of n-alkanes were used in the parametrization. It was shown that the PC-SAFT EoS successfully reproduces the two types of the temperature dependence of gas solubility: (1) gas solubility decreases with an increasing temperature and then increases; (2) gas solubility always increases with an increasing temperature. In particular, the PC-SAFT EoS is capable of predicting an experimentally observed linear relationship between gas solubility in n-alkanes and the carbon number of n-alkanes. To put it into perspective, the PC-SAFT EoS was compared to a couple of popular benchmark group-contribution (GC) EoSs, namely, the predictive Soave–Redlich–Kwang (SRK) EoS and the SRK EoS with the modified Huron–Vidal second-order mixing rule. It was found that the two models generally deliver much worse results than the PC-SAFT EoS despite their satisfactory performance for gas solubility in lighter n-alkanes. The PC-SAFT EoS and other cubic EoSs with improved accuracy in modeling of asymmetric mixtures compared to the above benchmark models were validated against experimental data of synthetic gas condensates. It was found that the PC-SAFT EoS is superior to the other models. The comparison was also made among different parametrization strategies, namely, GC-PC-SAFT, the one proposed in this study, and a four-parameter correlation for the simplified PC-SAFT EoS. It was shown that the PC-SAFT EoS parametrized in this study yields more accurate results, although the other two approaches also give satisfactory performance.

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“…This method has several advantages for the measurement of gas solubilities. Thus, while it is undoubtedly less precise than the most accurate methods available, − it allows the rapid accumulation of data, of reasonable precision, with a minimum of sample manipulation. It also avoids the difficulties associated with outgassing samples and with direct pressure measurements.…”

Section: Experimental and Resultsmentioning

confidence: 99%

Ostwald Concentration Coefficients of Acetonitrile in Aqueous Mixed Solvents: A New, Rapid Method for Measuring the Solubilities of Volatile Solutes

2002

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The Ostwald concentration coefficients of acetonitrile in aqueous methanol, propan-1-ol, 2-methylpropan-2-ol (tert-butyl alcohol), 1,4-dioxane, and dimethyl sulfoxide have been measured by determining the acetonitrile concentrations in the liquid and vapor phases by gas chromatography. The method described is self-calibrating and allows the rapid determination of gas solubilities. It is found that the acetonitrile solubility varies nonlinearly, and nonmonotonically, in the mixed solvents, passing through maxima in the aqueous alcohol and 1,4-dioxane systems and showing a shallow minimum in the aqueous dimethyl sulfoxide mixtures.

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Solubility of gases in liquids. 21. Solubility of He, Ne, Ar, Kr, N2, O2, CH4, CF4, and SF6in 2,2,4-trimethylpentane atT= 298.15 K

Cited by 15 publications

References 37 publications

A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

Modeling of Gas Solubility in Hydrocarbons Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Ostwald Concentration Coefficients of Acetonitrile in Aqueous Mixed Solvents: A New, Rapid Method for Measuring the Solubilities of Volatile Solutes

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Solubility of gases in liquids. 21. Solubility of He, Ne, Ar, Kr, N2, O2, CH4, CF4, and SF6in 2,2,4-trimethylpentane atT= 298.15 K

Cited by 15 publications

References 37 publications

A Quantum Chemical Study of the Synthesis of Prostaglandin G2 by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

A Quantum Chemical Study of the Synthesis of Prostaglandin G2 by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

Modeling of Gas Solubility in Hydrocarbons Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Ostwald Concentration Coefficients of Acetonitrile in Aqueous Mixed Solvents: A New, Rapid Method for Measuring the Solubilities of Volatile Solutes

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A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1

A Quantum Chemical Study of the Synthesis of Prostaglandin G₂ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1