Determination of Antoine Constants from Estimated Vapor Pressures of Selected Food Contaminants

Aims: Accurate measurement of vapor pressure is a hard challenge in the determination of evaporation behavior of pure substances. Thus, mathematical models are widely used and are still being developed for this purpose. The aim was to tabulate Antoine constants from estimated vapor pressures of fourteen different compounds, which are mainly described as food contaminants, using property estimation software.

Study Design: Vapor pressures were estimated using an average of modified Grain–Watson and expanded Antoine methods, which are built in the preferred property estimation software. Antoine constants were calculated using linear regression and uncertainties were given in terms of standard errors of estimate.

Place and Duration of Study: The calculations were performed for two months in early 2018 and calculations took place in the Department of Food Engineering of Cankiri Karatekin University.

Methodology: Fourteen different compounds were chosen, which are all reported as liquid materials at room temperature, and temperatures for vapor pressures ranged from 298.15 K (25°C) to 473.15 K (200°C) if not exceeding normal boiling point. Vapor pressures of these compounds were estimated with property estimation software. The estimated vapor pressures were then processed using linear regression in order to create their Antoine constants with a confidence level of 95%. Corrected vapor pressures were calculated using their respective Antoine constants and differences were given as percentages.

Results: The maximum uncertainty was calculated as 10.5 kPa for NDMA. Calculated vapor pressures were the highest for NDMA, and the lowest for DINP. Antoine constants and calculated vapor pressures for DEP were found in accordance with previously published data found in literature.

Conclusion: Antoine constants for computational methods in the determination of vapor pressure helps to save time and effort spent on experimental methods. The outcomes of this study are thought to be useful for further studies involving computational prediction of vapor pressures of such compounds.