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

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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


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