Excess Molar Volumes and Viscosities of Binary Mixtures of 4-Methylpyridine with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, and 2-Methylpropan-2-ol at 298.15 K and Atmospheric Pressure

Haraschta, Peter; Heintz, Andreas; Lehmann, Jochen K.; Peters, Anke

doi:10.1021/je990086f

Cited by 39 publications

(6 citation statements)

References 22 publications

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“…For system of cyclohexane with NMP, the observed maxima skewed cyclohexane rich region of the mixtures. Based on the literatures [28,29], it can be summarized that the excess volumes determined by three main contributions. One contribution arises from physical, including nonpolar intermolecular interactions for nonpolar liquid mixtures, dipole-dipole interactions for polar liquid mixtures, dipole-induced dipole for polar and apolar liquid mixtures, the contribution resulting negative contribution to V E .…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Yang

Liu

Lai

et al. 2007

The Journal of Chemical Thermodynamics

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Section: Resultsmentioning

confidence: 99%

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Yang

Liu

Lai

et al. 2007

The Journal of Chemical Thermodynamics

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“… a Experimental densities were taken from the following sources: alcohols—ref. 96; isobutane—extrapolated from data in ref. 97; neopentane—extrapolated from data in ref.…”

Section: Resultsmentioning

confidence: 99%

Parameterization of OPLS–AA force field for the conformational analysis of macrocyclic polyketides

2002

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The parameters for the OPLS-AA potential energy function have been extended to include some functional groups that are present in macrocyclic polyketides. Existing OPLS-AA torsional parameters for alkanes, alcohols, ethers, hemiacetals, esters, and ketoamides were improved based on MP2/aug-cc-pVTZ and MP2/aug-cc-pVDZ calculations. Nonbonded parameters for the sp(3) carbon and oxygen atoms were refined using Monte Carlo simulations of bulk liquids. The resulting force field predicts conformer energies and torsional barriers of alkanes, alcohols, ethers, and hemiacetals with an overall RMS deviation of 0.40 kcal/mol as compared to reference data. Densities of 19 bulk liquids are predicted with an average error of 1.1%, and heats of vaporization are reproduced within 2.4% of experimental values. The force field was used to perform conformational analysis of smaller analogs of the macrocyclic polyketide drug FK506. Structures that adopted low-energy conformations similar to that of bound FK506 were identified. The results show that a linker of four ketide units constitutes the shortest effector domain that allows binding of the ketide drugs to FKBP proteins. It is proposed that the exact chemical makeup of the effector domain has little influence on the conformational preference of tetraketides.

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“…Alcohol–nitrogen hydrogen-bonding interactions are favored over alcohol–water interactions, at least in a study by Haraschta and co-workers. For every alcohol, except methanol, the solution viscosity increased as a consequence of these hydrogen-bonding interactions . Imidazole literature offers intriguing explanations, and although we cannot say with certainty which species the solute predominantly interacts with in our complex reaction mixtures, our experiments assessing the impacts of time and solute addition sequencing suggest that early forming imidazole is a likely interaction partner.…”

Section: Resultsmentioning

confidence: 78%

Relationship between Structure, Functionality, and Viscosity for Aerosol-Mimicking Solutions Containing Ammonium Sulfate, Glyoxal, and a Series of Oxidized C₁–C₅ Compounds

Gubbins

Miller

Inman

et al. 2019

ACS Earth Space Chem.

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The physical properties of aqueous secondary organic aerosol (SOA) can be influenced by the chemical composition of the solvent matrix within which SOA-forming reactions take place. The chemical structure and functionality of perturbing solutes on solution viscosity in bulk-phase SOA-modeling reaction mixtures containing glyoxal and ammonium sulfate were measured for a series of oxidized C1–C5 compounds. In general, as the solute concentration increased, solution viscosity increased, with the magnitude of those increases dependent upon the solute species added. The presence of glyoxal increased viscosity in about 50% of mixtures as a result of specific solute/solvent/product interactions. The oxygen/carbon (O/C) ratio was found to have a linear relationship with relative viscosity at a high solute concentration such that every −CH2CH2OH moiety addition increased solution viscosity by 25%. Solutes with identical O/C ratios but different structural characteristics (for example, acetone, 1-propanol, and 2-propanol) showed 7–8% differences in viscosity as a function of the chain length or ability to act as a hydrogen bond donor. The addition of an alcohol group increased viscosity by 10–20% over hydrogen or methyl groups in the same position. The solute structure appears to play a role in mediating intrasolvent interactions, and increases in hydrogen bonding and intersolute interactions lead to increased bulk solution viscosity, as shown in a series of experiments varying the timing and order of solute addition. These solutes are models for oxidized aerosol components, and the structure-dependent results suggest the importance of the aqueous layer functional group presence on aerosol physical properties, such as viscosity.

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Excess Molar Volumes and Viscosities of Binary Mixtures of 4-Methylpyridine with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, and 2-Methylpropan-2-ol at 298.15 K and Atmospheric Pressure

Cited by 39 publications

References 22 publications

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Parameterization of OPLS–AA force field for the conformational analysis of macrocyclic polyketides

Relationship between Structure, Functionality, and Viscosity for Aerosol-Mimicking Solutions Containing Ammonium Sulfate, Glyoxal, and a Series of Oxidized C₁–C₅ Compounds

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Excess Molar Volumes and Viscosities of Binary Mixtures of 4-Methylpyridine with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, and 2-Methylpropan-2-ol at 298.15 K and Atmospheric Pressure

Cited by 39 publications

References 22 publications

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Thermodynamic properties of binary mixtures of N-methyl-2-pyrrolidinone with cyclohexane, benzene, toluene at (303.15 to 353.15)K and atmospheric pressure

Parameterization of OPLS–AA force field for the conformational analysis of macrocyclic polyketides

Relationship between Structure, Functionality, and Viscosity for Aerosol-Mimicking Solutions Containing Ammonium Sulfate, Glyoxal, and a Series of Oxidized C1–C5 Compounds

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Relationship between Structure, Functionality, and Viscosity for Aerosol-Mimicking Solutions Containing Ammonium Sulfate, Glyoxal, and a Series of Oxidized C₁–C₅ Compounds