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heptane/dental caries
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On the possibility that cyclodextrins' chiral cavities can be available on AOT n-heptane reverse micelles. A UV-visible and induced circular dichroism study.
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The formation of reverse micelles (RMs) of sodium 1,4-bis(2-ethylhexyl)sulfosuccinate (AOT) in n-heptane including two different beta-cyclodextrin (beta-CD) derivatives (hydroxypropyl-beta-CD, hp-beta-CD, and decenyl succinyl-beta-CD, Mod-beta-CD) is reported. Both cyclodextrins can be incorporated
Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists.
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Comparative molecular similarity indices analysis (CoMSIA) and comparative molecular field analysis (CoMFA) were performed on a series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists (MCHR1 antagonists). Molecular superimposition of antagonists on the
Cyclodextrin-mediated capillary electrophoresis enantioseparation of dansylated β-amino acids with bicyclo[2.2.2]octane, bicyclo[3.1.1]heptane and cyclopenta[d][1,2]oxazole core structures.
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The present study investigated the separation of bicyclic β-amino acids with bicyclo[2.2.2]octane, bicyclo[3.1.1]heptane and cyclopenta[d][1,2]oxazole core structures by capillary electrophoresis using native cyclodextrins as well as neutral and charged derivatives as chiral selectors. The amino
Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane.
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A wide range of hydroperoxides (C1-C3 alkyl hydroperoxides, C3-C7 alkenyl hydroperoxides, C7 ketohydroperoxides, and hydrogen peroxide (H2O2)), as well as ketene and diones, have been quantified during the gas-phase oxidation of n-heptane. Some of these species, as well as C10 alkenyl hydroperoxides
Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials.
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In this paper, we explore the strengths and weaknesses of a cavity-based method to calculate the excess chemical potential of a large molecular solute in a dense liquid solvent. Use of the cavity alleviates some technical problems associated with the appearance of (integrable) divergences in the
rac-(rel-1R,2R,4S)-Spiro-[bicyclo-[2.2.1]heptane-2,3'-indol]-2'-amine.
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In the racemic title compound, C(14)H(16)N(2), the aromatic ring component of the amino-indoline system occupies the endo cavity of the norbornane component. The aromatic ring lies at an angle of 74.12 (5)° to the plane defined by the four C atoms that comprises the rigid part of the boat-shaped
Variation and decomposition of the partial molar volume of small gas molecules in different organic solvents derived from molecular dynamics simulations.
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The partial molar volumes, V(i), of the gas solutes H2, CO, and CO2, solvated in acetone, methanol, heptane, and diethylether are determined computationally in the limit of infinite dilution and standard conditions. Solutions are described with molecular dynamics simulations in combination with the
Determination of descriptors for organosilicon compounds by gas chromatography and non-aqueous liquid-liquid partitioning.
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Measurements of retention factors by gas chromatography on up to 10 complementary stationary phases at up to 5 temperatures for each stationary phase and liquid-liquid partition coefficients in three biphasic organic solvent systems (n-hexane-acetonitrile, n-heptane-N,N-dimethylformamide and
Determination of descriptors for semivolatile organosilicon compounds by gas chromatography and non-aqueous liquid-liquid partition.
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The measurement of retention factors by gas chromatography on up to 15 stationary phases at several temperatures in the range 60-240 degrees C for each stationary phase and liquid-liquid partition coefficients in three biphasic organic solvent systems (n-hexane-acetonitrile,
Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validation.
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Fully atomistic molecular dynamics simulations were performed on liquid n-pentane, n-hexane, and n-heptane to derive an atomistic model for middle-chain-length alkanes. All simulations were based on existing molecular-mechanical parameters for alkanes. The computational protocol was optimized, for
Insights into chromatographic enantiomeric separation of allenes on cellulose carbamate stationary phase.
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Allenes are cumulenes with three contiguous carbons linked together through double bonds. 1,3-disubstituted allenes are not superimposable on their mirror image; as a consequence they are chiral. Chiral allenes are increasingly important in organic synthesis due to their interesting reactivity.
Selective Adsorption of n-Alkanes from n-Octane on Metal-Organic Frameworks: Length Selectivity.
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The liquid-phase adsorption of n-alkanes (from n-octane (C8) solvent) with different chain lengths was carried out over three metal-organic frameworks (MOFs), viz., metal-azolate framework-6 (MAF-6), copper-benzenetricarboxylate (Cu-BTC), and iron-benzenetricarboxylate (MIL-100(Fe)), and a
The entropic origin of solvent effects on the single bond cZt-tZt isomerization rate constant of 1,3,5-cis-hexatriene in alkane and alcohol solvents: a molecular dynamics study.
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The single-bond cZt-tZt isomerization rate constants of 1,3,5-cis-hexatriene dissolved in a series of explicit alkane (cyclohexane, n-heptane, and cycloheptane) and alcohol (methanol, ethanol, and n-propanol) solvents were calculated via reactive flux theory, from classical molecular dynamics
Adsorption of bituminous components at oil/water interfaces investigated by quartz crystal microbalance: implications to the stability of water-in-oil emulsions.
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Silica-gel-coated QCM crystals oscillating in a thickness shear mode are used to measure adsorption of bituminous components in water-saturated heptol (1/1 vol ratio of a heptane/toluene mixture) at the oil/water interface. In addition to the viscoelasticity of the adsorbed film, the effects of the
Helical folding of alkanes in a self-assembled, cylindrical capsule.
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The reversible encapsulation of a series of normal alkane guests in a cylindrical host was studied by NMR methods. For small hydrocarbons such as n-pentane or n-hexane, two guests enter the host, and they move freely within. With n-heptane no encapsulation takes place. For longer alkanes such as
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