Prediction of vapor pressures of solid organic compounds with a group-contribution method

Coutsikos, P; Voutsas, E; Magoulas, K; Tassios, DP

dc.contributor.author	Coutsikos, P	en
dc.contributor.author	Voutsas, E	en
dc.contributor.author	Magoulas, K	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:19:26Z
dc.date.available	2014-03-01T01:19:26Z
dc.date.issued	2003	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/15494
dc.subject	Group contribution	en
dc.subject	Prediction	en
dc.subject	Pure	en
dc.subject	Solids	en
dc.subject	Vapor pressures	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Entropy	en
dc.subject.other	Extrapolation	en
dc.subject.other	Organic compounds	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Group-contribution parameters	en
dc.subject.other	Vapor pressure	en
dc.subject.other	acid	en
dc.subject.other	aliphatic hydrocarbon	en
dc.subject.other	alkanol	en
dc.subject.other	aromatic hydrocarbon	en
dc.subject.other	halogenated hydrocarbon	en
dc.subject.other	hydrocarbon	en
dc.subject.other	ketone derivative	en
dc.subject.other	organic compound	en
dc.subject.other	phenol derivative	en
dc.subject.other	organic compound	en
dc.subject.other	prediction	en
dc.subject.other	pressure measurement	en
dc.subject.other	vapor pressure	en
dc.subject.other	accuracy	en
dc.subject.other	article	en
dc.subject.other	entropy	en
dc.subject.other	error	en
dc.subject.other	liquid	en
dc.subject.other	mathematical model	en
dc.subject.other	prediction	en
dc.subject.other	solid	en
dc.subject.other	temperature	en
dc.subject.other	vapor pressure	en
dc.title	Prediction of vapor pressures of solid organic compounds with a group-contribution method	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/S0378-3812(03)00029-3	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0378-3812(03)00029-3	en
heal.language	English	en
heal.publicationDate	2003	en
heal.abstract	A group-contribution model for the prediction of vapor pressures of organic solids is presented, based on the concept of the hypothetical liquid. The group-contribution parameters are applied in the prediction of vapor pressures for a variety of organic solids involving aliphatic and aromatic hydrocarbons, halogenated hydrocarbons, oxygenated hydrocarbons (alkanols, phenols, acids and ketones), and some multifunctional ones. Satisfactory results are obtained with errors below one order of magnitude down to very low pressures well below the Pa level. The required entropy of fusion is also predicted with a simple group-contribution method developed. The obtained predictions are - as expected from a simple method - not very accurate, but sufficient for the purpose of this study. Extrapolation, finally, of the method in the liquid range up to 1atm gives satisfactory predictions provided that the temperature range of the vapor pressure data is not far beyond that involved in the parameter estimation. © 2003 Elsevier Science B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.doi	10.1016/S0378-3812(03)00029-3	en
dc.identifier.isi	ISI:000183174700018	en
dc.identifier.volume	207	en
dc.identifier.issue	1-2	en
dc.identifier.spage	263	en
dc.identifier.epage	281	en