Purification and Properties of Ten Organic Sulfur Compounds

Haines, William E.; Helm, R. V.; Bailey, C. W.; Ball, J.S.

doi:10.1021/j150513a022

Cited by 56 publications

(25 citation statements)

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“…Densities were measured in an Anton Paar DMA 60/602 densimeter. The uncertainty in the measurement is 610 25 g cm 23 . Refractive indices were measured in an ATAGO RX-5000 refractometer.…”

Section: Methodsmentioning

confidence: 99%

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Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid

et al. 2007

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in Wiley InterScience (www.interscience.wiley.com).Increased reductions of statutory sulfur content on fossil fuels as gasoline or diesel have led to intense research into all possible methods of desulfurization. With the aim to study [C 8 mim][BF 4 ] ionic liquid as extraction solvent for desulfurization, the phase equilibria of different ternary systems involving hydrocarbons present in gasoline formulations, thiophene, and [C 8 mim][BF 4 ], were obtained experimentally. Potential interest of this ionic liquid for desulfurization was confirmed by the phase equilibria determined. As design of a multistage separation process requires knowledge of phase equilibria, simultaneous correlation of liquid-liquid equilibrium data was done using the nonrandom two liquid (NRTL) activity coefficient model. A gasoline formulation was simulated as a mixture of n-hexane, cyclohexane, iso-octane, and toluene with thiophene and dibezothiophene as sulfur-components, and its desulfurization was performed by multistage extraction using the ionic liquid in three successive stages.

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“…Densities were measured in an Anton Paar DMA 60/602 densimeter. The uncertainty in the measurement is 610 25 g cm 23 . Refractive indices were measured in an ATAGO RX-5000 refractometer.…”

Section: Methodsmentioning

confidence: 99%

“…The purity of the IL was verified by 1 H-NMR spectroscopy. Further information about pure components, experimental densities, refractive indices, and water contents, along with values published by other authors, [22][23][24][25] is shown in Table 1.…”

Section: Introductionmentioning

confidence: 99%

Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid

et al. 2007

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“… a Ref 151. b Ref 152. c Ref 153. d Ref 154. e Ref 155. f Ref 156. g Ref 157. h Ref 158. i Ref 159. j Ref 160. k Ref 161. l Ref 162. m Ref 163. n Ref 164. o Ref 165. p Ref 166. q Ref 167. r Ref 168. s Ref 169. t Ref 170. u Ref 171. v Ref 172. w Ref 173. x Ref 174. y Ref 175. z Ref 176. aa Ref 177. bb Ref 178. cc Ref 179. …”

Section: Figurementioning

confidence: 99%

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

Ren

Ponder

2011

J. Chem. Theory Comput.

432

690

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An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

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“…In this section, we report data of densities, ρ,at p= 0. The experimental values are given in Table 2 and they are compared with the literature [23][24][25][26][27][28][29][30]. Due to the high number of references for methanol and ethanol, we have chosen for them recommended data from REFPROP (version 9.0) [25].…”

Section: Pure Compoundsmentioning

confidence: 99%

Volumetric Behavior and Vapor–Liquid Equilibrium of Dimethyl Disulfide + n-Alkanol Binary Mixtures

et al. 2019

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In this paper, we report densities at two temperatures (303.15 and 323.15) K and at atmospheric pressure (p = 0.1 MPa) of the binary mixtures containing dimethyl disulfide and a linear alkanol (methanol, ethanol, 1-propanol or 1-butanol). The isothermal vapour-liquid equilibrium for these systems was also determined at the same two temperatures while the pressure range for vapour-liquid equilibrium measurement depends on both the mixture and temperature considered. The vapour-liquid equilibrium data were found thermodynamically consistent. From experimental data excess volumes and excess Gibbs functions were obtained and correlated with composition using the Redlich-Kister polynomial expansion and the Wilson equation, respectively. The valuescalculated for both excess propertieswere positive. The excess volumes, unlike the excess Gibbs functions, increase with the length of the n-alkanol chain.

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Purification and Properties of Ten Organic Sulfur Compounds

Cited by 56 publications

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Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid

Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

Volumetric Behavior and Vapor–Liquid Equilibrium of Dimethyl Disulfide + n-Alkanol Binary Mixtures

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Purification and Properties of Ten Organic Sulfur Compounds

Cited by 56 publications

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Gasoline desulfurization using extraction with [C8mim][BF4] ionic liquid

Gasoline desulfurization using extraction with [C8mim][BF4] ionic liquid

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

Volumetric Behavior and Vapor–Liquid Equilibrium of Dimethyl Disulfide + n-Alkanol Binary Mixtures

Contact Info

Product

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Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid

Gasoline desulfurization using extraction with [C₈mim][BF₄] ionic liquid