Dossier: InMoTher 2012 - Industrial Use of Molecular Thermodynamics
Open Access
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles
Volume 68, Number 2, March-April 2013
Dossier: InMoTher 2012 - Industrial Use of Molecular Thermodynamics
Page(s) 281 - 297
Published online 07 May 2013
  • Katritzky A.R. (1963) Physical Methods in Heterocyclic Chemistry, Academic Press, New York, USA. [Google Scholar]
  • Perrin D.D. (1981) pKa Prediction for Organic Acids and Bases, Dempsey B., Serjeant E.P. (Eds), London, Great Britain, ISBN 0 412 72190 X. [Google Scholar]
  • Marvin (2011): “Marvin was used for drawing, displaying and characterizing chemical structures, substructures and reactions, Marvin 2011, ChemAxon (http://www.". [Google Scholar]
  • Calculator Plugins (2011): “Calculator Plugins were used for structure property prediction and calculation, Marvin 2011, ChemAxon (". [Google Scholar]
  • Harding A.P., Wedge D.C., Popelier P.L.A. (2009) pKa Prediction from “Quantum Chemical Topology" Descriptors, J. Chem. Inf. Model 49, 1914-1924. [CrossRef] [PubMed] [Google Scholar]
  • Lebert L, Lebert A. (2006) Quantitative prediction of microbial behaviour during food processing using an integrated modelling approach: a review, Int. J. Refrig. 29, 968-984. [CrossRef] [Google Scholar]
  • Manchester J., Walkup G., Rivin O., You Z. (2010) Evaluation of pKa Estimation Methods on 211 Druglike Compounds, J. Chem. Inf: Model. 50, 565-571. [CrossRef] [Google Scholar]
  • COSMOthermX (7 December 2011) A Graphical User Interface to the COSMOtherm Program, Tutorial for version C21_0111, COSMOlogic GmbH & Co. KG, Leverkusen, Germany. [Google Scholar]
  • Eckert F., Klamt A. (2010) COSMOtherm, Version C2.1. Release 01.11, COSMOlogic GmbH & Co. KG, Leverkusen, Germany. [Google Scholar]
  • Lee A.C., Crippen G.M. (2009) Predicting pKa, J. Chem. Inf. Model 49, 2013-2033. [CrossRef] [PubMed] [Google Scholar]
  • ACD/ChemSketch (2006) version 10.01 (Release 10.00), Advanced Chemistry Development. Inc., Toronto, ON, Canada, [Google Scholar]
  • Klamt A., Schüürmann G. (1993) COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expression for the Screening Energy and its Gradients, J. Chem. Soc. Perkin Trans. 2, 799. [Google Scholar]
  • Klamt A., Jonas V., Burger T., Lohrenz J.W.C. (1998) Refinement and Parameterization ofCOSMO-RS, J. Fhrs. Chem. A 102, 5074. [Google Scholar]
  • Perrin D.D. (1965) Dissociation constants of organic buses in aqueous solution, International Union of Pure and Applied Chemistry, Butterworths, London, England. [Google Scholar]
  • Perrin D.D. (1972) Dissociation constants of organic hases in aqueous solution. supplement 1972. International Union of Pure and Applied Chemistry, Butterworths, London, England, ISBN 0 408 70408 X. [Google Scholar]
  • Szegezdi J., Csizmadia F. (2004) Prediction of dissociation constant using microconstants, 27th ACS (Atrtericatt Chemical Society) National Meeting, Anaheim. California. 28 March-1 April. [Google Scholar]
  • Szegezdi J., Csizmadia F. (2007) Method for calculating pKa values of small and large molecules. 233rd ACS (American Chemical Society) National Meeting, IL, Chicago, 25-29 March. [Google Scholar]
  • ACDIpKa DB (2006) version 10.0 for Microsoft Windows, Reference Manual, Comprehensive Interface Description. Advanced Chemistry Development, Inc., Toronto, ON, Canada, [Google Scholar]
  • Eckert F., Klamt A. (2002) Fast Solvent Screening via Quantum Chemistry: COSMO-RS Approach. AIChE J. 48, 369. [CrossRef] [Google Scholar]
  • Klamt A., Eckert F. (2000) COSMO-RS: a novei and efficient method for the a priori prediction of thermophysical data of liquids, Fluid Phase Equilib. 172, 43. [CrossRef] [Google Scholar]
  • Klamt A., Eckert F., Diedenhofen M. (2003) First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa, scale, J. Phrs. Chem. A 107, 9380-9386. [CrossRef] [Google Scholar]
  • Eckert F., Diedenhofen M., Klamt A. (2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach, Molec. Phy.s. 108, 3-4, 229-241. [Google Scholar]
  • Weininger D. (1988) SMILES, A Chemical Language and Information System, 1. Introduction to Methodofody and Encoding Rules, J. Chem. Inf: Model. 28, 31-36. [Google Scholar]
  • Ncumeyer K., Ross T., Thomson G., McMeekin T.A. (1997) Validation of a model describing the effects of temperature and water activity on the growth of psychrotrophic pseudomonads, lot. J. Food Microbial. 38, 55-63. [CrossRef] [Google Scholar]
  • Mellefont L.A., McMeekin T.A., Ross T. (2003) Performance evaluation of a model describing the effects of temperature, water activity, pH and lactic acid concentration on the growth of Escherichia coli, Int. J. Food Microbial. 82, 45-58. [CrossRef] [Google Scholar]
  • Delignette-Muller M.L., Pouillot R., Denis J.-B., Dutang C. (2010) Fitdistrplus: help to fit of a parametric distribution to non-censored or censored data, R package version 0.1-3, = fitdistrplus. [Google Scholar]
  • Dalgaard P. (2002) Introductory Statistics frith R (Statistics and Computing), Springer-Verlag, New York, USA, ISBN 0-387-95475-9. [Google Scholar]
  • The R software: R Development Core Team (2011) R: A language and environment for statistical computing, R Foundation for Statistical Computing, Vienna, Austria, ISBN 3-900051-07-0, URL [Google Scholar]
  • Ould-Moulaye C.B. (1998) Calcul des propriétés de formation en solution aqueuse des composés impliqués dans les procédés microbiologiques et alimentaires - prédiction et réconciliation de données - modélisation des équilibres chimiques et des équilibres entre phases, PhD Thesisf Thcdse, Université Blaise Pascal. [Google Scholar]
  • Goldberg R.N. (1981) Evaluated activity and osmotic coefficients l’or aqueous solutions: Thirty-six uni-bivalent electrolytes, J. Phys. Chem. Ref. Data 10, 671. [CrossRef] [Google Scholar]

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