title: Water solubility in linear fluoroalkanes used in blood substitute formulations.
abstract: The interactions between water and n-perfluoroalkanes or substituted alpha-(omega-)fluoroalkanes used in blood substitute formulations were investigated experimentally and using ab initio calculations. The solubility of water in C(6)-C(9) perfluoroalkanes and five C(8) analogues of substituted fluoroalkanes was measured in the temperature range between 288 and 318 K at atmospheric pressure, using a Karl Fischer coulometer. From these data, the thermodynamic functions and partial molar solvation quantities such as Gibbs energy, enthalpy, and entropy were determined and compared with the interaction energies in 1:1 water-fluoroalkane complexes in vacuum, obtained using B3LYP/6-311++G(d,p). The experimental solubility data indicates a significant specific interaction between the water and the alpha-(omega-)substitute atom (H, I, Br, or Cl) in the fluoroalkanes.
authors.affiliation: CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal.
authors.forename: Mara G
authors.initials: MG
authors.lastname: Freire
authors.forename: Lígia
authors.initials: L
authors.lastname: Gomes
authors.forename: Luís M N B F
authors.initials: LM
authors.lastname: Santos
authors.forename: Isabel M
authors.initials: IM
authors.lastname: Marrucho
authors.forename: João A P
authors.initials: JA
authors.lastname: Coutinho
mesh_terms: D001802:Blood Substitutes / Q000737:chemistry* / Q000494:pharmacology; D017402:Chlorofluorocarbons / Q000737:chemistry / Q000494:pharmacology; D005466:Fluorocarbons / Q000737:chemistry* / Q000494:pharmacology; D006842:Hydrocarbons, Brominated / Q000737:chemistry / Q000494:pharmacology; D006847:Hydrocarbons, Iodinated / Q000737:chemistry / Q000494:pharmacology; D008956:Models, Chemical; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D019999:Pharmaceutical Solutions / Q000737:chemistry*; D012995:Solubility; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D001802:Blood Substitutes; D017402:Chlorofluorocarbons; D005466:Fluorocarbons; D006842:Hydrocarbons, Brominated; D006847:Hydrocarbons, Iodinated; D004364:Pharmaceutical Preparations; D019999:Pharmaceutical Solutions; D014867:Water