| Abstract
| - This paper reports on an experimental and theoretical study of 1,8-cineole, one of the main components ofessential oils in different plants. The pressure−volume−temperature behavior of this fluid was evaluatedaccurately over wide temperature and pressure ranges and correlated successfully with the empirical TRIDENequation. From the measured data, the relevant derived coefficients isothermal compressibility, isobaricexpansibility, and internal pressure were calculated. The isobaric heat capacities at high pressure wereextrapolated 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 SAFTand PC-SAFT molecularly based equations of state were used to predict the PVT behavior. The SAFT andPC-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 classicalones were shown to be inadequate. The molecular structure was studied by quantum computations at theB3LYP/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 wasinferred.
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