Properties of 1,8-cineole:: A thermophysical and theoretical study

被引:40
|
作者
Aparicio, Santiago [1 ]
Alcalde, Rafael [1 ]
Davila, Maria J. [1 ]
Garcia, Begona [1 ]
Leal, Jose M. [1 ]
机构
[1] Univ Burgos, Dept Quim, Burgos 09001, Spain
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2007年 / 111卷 / 12期
关键词
D O I
10.1021/jp067405b
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This paper reports on an experimental and theoretical study of 1,8-cineole, one of the main components of essential oils in different plants. The pressure-volume-temperature behavior of this fluid was evaluated accurately over wide temperature and pressure ranges and correlated successfully with the empirical TRIDEN equation. From the measured data, the relevant derived coefficients isothermal compressibility, isobaric expansibility, and internal pressure were calculated. The isobaric heat capacities at high pressure were extrapolated from the data measured at atmospheric pressure. The cubic equations of state by Soave, Peng-Robinson, Stryjek-Vera modification of Peng-Robinson, Patel-Teja, Sako-Wu-Prausnitz, and the SAFT and PC-SAFT molecularly based equations of state were used to predict the PVT behavior. The SAFT and PC-SAFT parameters for 1,8-cineole were obtained from correlation of available saturation literature data; the best results were provided by Sako-Wu-Prausnitz and PC-SAFT equations of state, whereas the classical ones were shown to be inadequate. The molecular structure was studied by quantum computations at the B3LYP/6-311++g(d) level and classical molecular dynamics simulations in the NPT ensemble with the OPLS-AA forcefield. On the basis of both macroscopic and microscopic studies, a complex fluid structure was inferred.
引用
收藏
页码:3167 / 3177
页数:11
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