Method for Estimating Critical Properties of Heavy Compounds Suitable for Cubic Equations of State and Its Application to the Prediction of Vapor Pressures

Kontogeorgis, GM; Smirlis, I; Yakoumis, IV; Harismiadis, V; Tassios, DP

dc.contributor.author	Kontogeorgis, GM	en
dc.contributor.author	Smirlis, I	en
dc.contributor.author	Yakoumis, IV	en
dc.contributor.author	Harismiadis, V	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:13:11Z
dc.date.available	2014-03-01T01:13:11Z
dc.date.issued	1997	en
dc.identifier.issn	0888-5885	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12344
dc.subject	Equation of State	en
dc.subject	Vapor Pressure	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Computational methods	en
dc.subject.other	Correlation methods	en
dc.subject.other	Equations of state	en
dc.subject.other	Temperature	en
dc.subject.other	Vapor pressure	en
dc.subject.other	Acentric factor	en
dc.subject.other	Cubic equations of state	en
dc.subject.other	Group contribution method	en
dc.subject.other	Paraffins	en
dc.title	Method for Estimating Critical Properties of Heavy Compounds Suitable for Cubic Equations of State and Its Application to the Prediction of Vapor Pressures	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ie960497e	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ie960497e	en
heal.language	English	en
heal.publicationDate	1997	en
heal.abstract	Cubic equations of state (EoS) are often used for correlating and predicting phase equilibria. Before extending any EoS to mixtures, reliable vapor-pressure prediction is essential. This requires experimental, if possible, critical temperatures T-c, pressures P-c, and acentric factor omega or extensive pure-compound vapor-pressure data which, for heavy and/or complex compounds, are often not available. This work presents a method for estimating T-c, P-c, and omega values for heavy compounds (typically with MW > 130) suitable for vapor-pressure calculations with generalized cubic EoS. The proposed scheme employs a recent group-contribution method (Constantinou et al. Fluid Phase Equilib. 1995, 103 (1), 11) for estimating the acentric factor. The two critical properties are estimated via a generalized correlation for the ratio T-c/P-c (with the van der Waals surface area) and the cubic EoS at a single experimental vapor-pressure point (e.g., the normal boiling point). We have employed a modified version of the Peng-Robinson EoS, but we have verified that any cubic EoS yields similar results at least for n-alkanes up to n-octacosane (MW = 394). The method is applied to the prediction of vapor pressures for several nonpolar and slightly polar heavy compounds with very satisfactory results, essentially independent of the experimental point used. Furthermore, the method yields critical properties for heavy alkanes (N-c > 20) and other compounds which are in very good agreement with recent available experimental data.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Industrial and Engineering Chemistry Research	en
dc.identifier.doi	10.1021/ie960497e	en
dc.identifier.isi	ISI:A1997XU45200078	en
dc.identifier.volume	36	en
dc.identifier.issue	9	en
dc.identifier.spage	4008	en
dc.identifier.epage	4012	en