用于血液替代品配方的直链氟代烷烃中的水溶性。

Water solubility in linear fluoroalkanes used in blood substitute formulations.

作者信息

Freire Mara G, Gomes Lígia, Santos Luís M N B F, Marrucho Isabel M, Coutinho João A P

机构信息

CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal.

出版信息

J Phys Chem B. 2006 Nov 16;110(45):22923-9. doi: 10.1021/jp0622942.

DOI:10.1021/jp0622942

PMID:17092045

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.

摘要

通过实验并利用从头算计算研究了血液替代制剂中使用的水与正全氟烷烃或取代的α-（ω-）氟代烷烃之间的相互作用。使用卡尔费休电量计在288至318 K的温度范围内、大气压下测量了水在C（6）-C（9）全氟烷烃和五种取代氟代烷烃的C（8）类似物中的溶解度。根据这些数据，确定了热力学函数以及诸如吉布斯自由能、焓和熵等偏摩尔溶剂化量，并与使用B3LYP/6-311++G（d，p）获得的真空中1:1水-氟代烷烃络合物中的相互作用能进行了比较。实验溶解度数据表明水与氟代烷烃中的α-（ω-）取代原子（H、I、Br或Cl）之间存在显著的特定相互作用。