ogst
Home All issues Volume 68 / No 2 (March-April 2013) Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles, 68 2 (2013) 281-297 References
Dossier: InMoTher 2012 - Industrial Use of Molecular Thermodynamics
Open Access
Issue
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
DOI https://doi.org/10.2516/ogst/2012094
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 5.4.1.1. 2011, ChemAxon (http://www. chemaxon.com)". [Google Scholar]
  • Calculator Plugins (2011): “Calculator Plugins were used for structure property prediction and calculation, Marvin 5.4.1.1. 2011, ChemAxon (http://www.chemaxon.com)". [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, www.acdlabs.com. [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, www.acdlabs.com. [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, http://CRAN.R-project.org/package = 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 http://www.R-projcct.org. [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]

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.