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Pure Appl. Chem., 2011, Vol. 83, No. 10, pp. 1937-1969

http://dx.doi.org/10.1351/PAC-REC-11-05-01

Published online 2011-09-07

Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)

Michael Frenkel1*, Robert D. Chirico1, Vladimir Diky1, Paul L. Brown2, John H. Dymond3, Robert N. Goldberg4, Anthony R. H. Goodwin5, Heiko Heerklotz6, Erich Königsberger7, John E. Ladbury8, Kenneth N. Marsh9, David P. Remeta10, Stephen E. Stein11, William A. Wakeham12 and Peter A. Williams13

1 Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305, USA
2 Rio Tinto Technology and Innovation, Bundoora, VIC 3083, Australia
3 Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK
4 Biochemical Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA and Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 21250, USA
5 Schlumberger Technology Corporation, Sugar Land, TX 77478, USA
6 Department of Pharmacy, University of Toronto, Toronto, ON M5S 3M2, Canada
7 Faculty of Science and Engineering, School of Chemical and Mathematical Sciences, Murdoch University, Murdoch, WA 6150, Australia
8 University of Texas, M.D. Anderson Cancer Center, Houston, TX 77030, USA
9 Department of Chemical and Process Engineering, University of Canterbury, Christchurch, New Zealand
10 Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA
11 Chemical and Biochemical Reference Data Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
12 School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
13 School of Natural Sciences, University of Western Sydney, Penrith South, NSW 1797, Australia

References

  • 1. M. Frenkel. Pure Appl. Chem. 77, 1349 (2005). (http://dx.doi.org/10.1351/pac200577081349)
  • 2. M. Frenkel. J. Chem. Eng. Data 54, 2411 (2009). (http://dx.doi.org/10.1021/je800877f)
  • 3. M. Frenkel. J. Chem. Thermodyn. 39, 169 (2007). (http://dx.doi.org/10.1016/j.jct.2006.07.029)
  • 4. M. Frenkel. Comp. Chem. Eng. 35, 393 (2011). (http://dx.doi.org/10.1016/j.compchemeng.2010.12.013)
  • 5. R. C. Wilhoit, K. N. Marsh. COdataSTAndardThermodynamics. Rules for Preparing COSTAT Message for Transmitting Thermodynamic Data, Report to CODATA Task Group on Geothermodynamic Data and Chemical Thermodynamic Tables, Paris (1987).
  • 6. <http://www-i5.informatik.rwth-aachen.de/lehrstuhl/projects/gco/>. Web page contact: Alexander Kuckelberg ([email protected]).
  • 7. IUPAC project 024/1/99, "Standardization of physicochemical property electronic data files", H. V. Kehiaian <http://www.iupac.org/web/ins/024-1-99>.
  • 8. A. K. Dewan, D. L. Embry, T. J. Willman. DIPPR/AIChE Project 991 – Thermophysical Property Data Exchange, Book of Abstracts of the 14th Symposium on Thermophysical Properties, p. 169, Boulder, CO (2000).
  • 9. IUPAC project 2002-055-3-024, "XML-based IUPAC Standard for Experimental and Critically Evaluated Thermodynamic Property Data Storage and Capture", M. Frenkel <http://www.iupac.org/web/ins/2002-055-3-024>.
  • 10. IUPAC Committee on Printed and Electronic Publication, CPEP <http://www.iupac.org/web/ins/024>.
  • 11. C. Finkelstein, P. Aiken. Building Corporate Portals with XML, McGraw-Hill, New York (1999).
  • 12. IBM XML Toolkit, <http://www-03.ibm.com/systems/z/os/zos/tools/xml/>.
  • 13. Microsoft XML Downloads, <http://msdn.microsoft.com/en-us/data/bb190600.aspx>.
  • 14. ThermoML - namespace for the XML-based IUPAC Standard for Thermodynamic Property Data <http://www.iupac.org/namespaces/ThermoML>.
  • 15. M. Frenkel, R. D. Chirico, V. V. Diky, K. N. Marsh, J. H. Dymond, W. A. Wakeham, S. E. Stein, E. Königsberger, A. R. H. Goodwin. Pure Appl. Chem. 78, 541 (2006). (http://dx.doi.org/10.1351/pac200678030541)
  • 16. M. Frenkel, R. D. Chirico, V. V. Diky, Q. Dong, S. Frenkel, P. R. Franchois, D. L. Embry, T. L. Teague, K. N. Marsh, R. C. Wilhoit. J. Chem. Eng. Data 48, 2 (2003). (http://dx.doi.org/10.1021/je025645o)
  • 17. R. D. Chirico, M. Frenkel, V. V. Diky, K. N. Marsh, R. C. Wilhoit. J. Chem. Eng. Data 48, 1344 (2003). (http://dx.doi.org/10.1021/je034088i)
  • 18. M. Frenkel, R. D. Chirico, V. V. Diky, K. N. Marsh, J. H. Dymond, W. A. Wakeham. J. Chem. Eng. Data 49, 381 (2004). (http://dx.doi.org/10.1021/je049890e)
  • 19. M. Frenkel, R. D. Chirico, V. Diky, C. Muzny, Q. Dong, K. N. Marsh, J. H. Dymond, W. A. Wakeham, S. E. Stein, E. Königsberger, A. R. H. Goodwin, J. W. Magee, M. Thijssen, W. M. Haynes, S. Watanasiri, M. Satyro, M. Schmidt, A. I. Johns, G. R. Hardin. J. Chem. Inf. Model. 46, 2487 (2006). (http://dx.doi.org/10.1021/ci600208f)
  • 20a. P. T. Cummings, T. de Loos, J. P. O’Connell, W. M. Haynes, D. G. Friend, A. Mandelis, K. N. Marsh, P. L. Brown, R. D. Chirico, A. R. H. Goodwin, J. Wu, R. D. Weir, J. P. M. Trusler, A. Pádua, V. Rives, C. Schick, S. Vyazovkin, L. D. Hansen. Fluid Phase Equilibr. 276, 165 (2009). (http://dx.doi.org/10.1016/j.fluid.2008.12.005)
  • 20b. P. T. Cummings, T. de Loos, J. P. O’Connell, W. M. Haynes, D. G. Friend, A. Mandelis, K. N. Marsh, P. L. Brown, R. D. Chirico, A. R. H. Goodwin, J. Wu, R. D. Weir, J. P. M. Trusler, A. Pádua, V. Rives, C. Schick, S. Vyazovkin, L. D. Hansen. Int. J. Thermophys. 30, 371 (2009).
  • 20c. P. T. Cummings, T. de Loos, J. P. O’Connell, W. M. Haynes, D. G. Friend, A. Mandelis, K. N. Marsh, P. L. Brown, R. D. Chirico, A. R. H. Goodwin, J. Wu, R. D. Weir, J. P. M. Trusler, A. Pádua, V. Rives, C. Schick, S. Vyazovkin, L. D. Hansen. J. Chem. Eng. Data 54, 2 (2009). (http://dx.doi.org/10.1021/je8009607)
  • 20d. P. T. Cummings, T. de Loos, J. P. O’Connell, W. M. Haynes, D. G. Friend, A. Mandelis, K. N. Marsh, P. L. Brown, R. D. Chirico, A. R. H. Goodwin, J. Wu, R. D. Weir, J. P. M. Trusler, A. Pádua, V. Rives, C. Schick, S. Vyazovkin, L. D. Hansen. J. Chem. Thermodyn. 41, 575 (2009).
  • 20e. P. T. Cummings, T. de Loos, J. P. O’Connell, W. M. Haynes, D. G. Friend, A. Mandelis, K. N. Marsh, P. L. Brown, R. D. Chirico, A. R. H. Goodwin, J. Wu, R. D. Weir, J. P. M. Trusler, A. Pádua, V. Rives, C. Schick, S. Vyazovkin, L. D. Hansen. Thermochim. Acta 484, vii (2008).
  • 21. ThermoML Web Archive, <http://trc.nist.gov/ThermoML.html>.
  • 22. IUPAC project 2007-039-1-024, "Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications", M. Frankel <http://www.iupac.org/web/ins/2007-039-1-024>.
  • 23. R. D. Chirico, M. Frenkel, V. V. Diky, R. N. Goldberg, H. Heerklotz, J. E. Ladbury, D. P. Remeta, J. H. Dymond, A. R. H. Goodwin, K. N. Marsh, W. A. Wakeham. J. Chem. Eng. Data 55, 1564 (2010). (http://dx.doi.org/10.1021/je900685d)
  • 24. M. Frenkel, V. Diky, R. D. Chirico, R. N. Goldberg, H. Heerklotz, J. E. Ladbury, D. P. Remeta, J. H. Dymond, A. R. H. Goodwin, K. N. Marsh, W. A. Wakeham, S. E. Stein, P. L. Brown, E. Königsberger, P. A. Williams. J. Chem. Eng. Data 56, 307 (2011). (http://dx.doi.org/10.1021/je100999j)
  • 25. Guide to the Expression of Uncertainty in Measurement (International Organization for Standardization, Geneva, Switzerland, 1993). This Guide was prepared by ISO Technical Advisory Group 4 (TAG 4), Working Group 3 (WG 3). ISO/TAG 4 has as its sponsors the BIPM, IEC, IFCC (International Federation of Clinical Chemistry), ISO, IUPAC (International Union of Pure and Applied Chemistry), IUPAP (International Union of Pure and Applied Physics), and OIML. Although the individual members of WG 3 were nominated by the BIPM, IEC, ISO, or OIML, the Guide is published by ISO in the name of all seven organizations.
  • 26. U.S. Guide to the Expression of Uncertainty in Measurement, ANSI/NCSL Z540-2-1997, NCSL International, Boulder, CO (1997).
  • 27. R. G. Gilbert, M. Hess, A. D. Jenkins, R. G. Jones, P. Kratochvíl, R. F. T. Stepto. Pure Appl. Chem. 81, 351 (2009).
  • 28. IUPAC. Compendium of Polymer Terminology and Nomenclature, IUPAC Recommendations 2008 (the “Purple Book”). Edited by R. G. Jones, J. Kahovec, R. Stepto, E. S. Wilks, M. Hess, T. Kitayama, W. V. Metanomski, RSC Publishing, Cambridge, UK (2008); Chap. 3.
  • 29. B. N. Taylor, A. Thompson. The International System of Units (SI), NIST Special Publication 330, National Institute of Standards and Technology, Washington, DC (2008).
  • 30. A. Thompson, B. N. Taylor. Guide for the Use of the International System of Units (SI), NIST Special Publication 811, National Institute of Standards and Technology, Washington, DC (2008).
  • 31. Nomenclature Committee of the International Union of Biochemistry and Molecular Biology (NC-IUBMB). Enzyme Nomenclature. Recommendations of the Nomenclature Committee of the International Union of Biochemistry and Molecular Biology on the Nomenclature and Classification of Enzymes by the Reactions They Catalyse. <http://www.chem.qmul.ac.uk/iubmb/ enzyme/>.
  • 32. H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov, P. E. Bourne. Nucleic Acids Res. 28, 235 (2000). (http://dx.doi.org/10.1093/nar/28.1.235)
  • 33a. R. N. Goldberg, Y. B. Tewari, T. N. Bhat. Bioinformatics 20, 2874 (2004). (http://dx.doi.org/10.1093/bioinformatics/bth314)
  • 33b. NIST Standard Reference Database 74, <http://xpdb.nist.gov/enzyme_thermodynamics>.
  • 34a. R. A. Alberty, A. Cornish‑Bowden, Q. H. Gibson, R. N. Goldberg, G. Hammes, W. Jencks, K. F. Tipton, R. Veech, H. V. Westerhoff, E. C. Webb. Pure Appl. Chem. 66, 1641 (1994). (http://dx.doi.org/10.1351/pac199466081641)
  • 34b. R. A. Alberty, A. Cornish‑Bowden, Q. H. Gibson, R. N. Goldberg, G. Hammes, W. Jencks, K. F. Tipton, R. Veech, H. V. Westerhoff, E. C. Webb. Eur. J. Biochem. 240, 1 (1996). (http://dx.doi.org/10.1111/j.1432-1033.1996.0001h.x)
  • 35. R. A. Alberty, A. Cornish-Bowden, R. N. Goldberg, G. G. Hammes, K. Tipton, H. V. Westerhoff. Biophys. Chem. 155, 89 (2011). (http://dx.doi.org/10.1016/j.bpc.2011.03.007)
  • 36a. I. Wadsö, H. Gutfreund, P. Privalov, J. T. Edsall, W. P. Jencks, G. T. Strong, R. L. Biltonen. J. Biol. Chem. 251, 6879 (1976).
  • 36b. I. Wadsö, H. Gutfreund, P. Privalov, J. T. Edsall, W. P. Jencks, G. T. Strong, R. L. Biltonen. Q. Rev. Biophys. 9, 439 (1976).
  • 37. I. Wadsö, R. L. Biltonen. Eur. J. Biochem. 153, 429 (1985). (http://dx.doi.org/10.1111/j.1432-1033.1985.tb09320.x)
  • 38. H.-J. Hinz, F. P. Schwarz. Pure Appl. Chem. 73, 745 (2001). (http://dx.doi.org/10.1351/pac200173040745)
  • 39. XML SPY v. 4.4 u. ALTOVA GmbH and ALTOVA, Inc., 1998–2002.
  • 40. H. Heerklotz. J. Phys.: Condens. Matter 16, R441 (2004). (http://dx.doi.org/10.1088/0953-8984/16/15/R01)
  • 41a. I. Grenthe, J. Fuger, R. J. M. Konings, R. J. Lemire, A. B. Muller, C. Nguyen-Trung, H. Wanner. Chemical Thermodynamics, Vol. 1, Chemical Thermodynamics of Uranium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (1992).
  • 41b. R. J. Silva, G. Bidoglio, P. B. Robouch, I. Puigdomènech, H. Wanner, M. H. Rand. Chemical Thermodynamics, Vol. 2, Chemical Thermodynamics of Americium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (1995).
  • 41c. J. A. Rard, M. H. Rand, G. Anderegg, H. Wanner. Chemical Thermodynamics, Vol. 3, Chemical Thermodynamics of Technetium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (1999).
  • 41d. R. J. Lemire, J. Fuger, H. Nitsche, P. Potter, M. H. Rand, J. Rydberg, K. Spahiu, J. C. Sullivan, W. J. Ullman, P. Vitorge, H. Wanner. Chemical Thermodynamics, Vol. 4, Chemical Thermodynamics of Neptunium and Plutonium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam, Netherlands (2001).
  • 41e. R. Guillaumont, T. Fanghänel, J. Fuger, I. Grenthe, V. Neck, D. A. Palmer, M. H. Rand. Chemical Thermodynamics, Vol. 5, Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium, and Technitium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam, (2003).
  • 41f. H. Gamsjäger, J. Bugajski, T. Gajda, R. J. Lemire, W. Preis. Chemical Thermodynamics, Vol. 6, Chemical Thermodynamics of Nickel, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (2005).
  • 41g. A. Olin, B. Nolang, E. G. Osadchii, L.-O. Öhman, E. Rosen. Chemical Thermodynamics, Vol. 7, Chemical Thermodynamics of Selenium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (2005).
  • 41h. P. L. Brown, E. Curti, B. Grambow. Chemical Thermodynamics, Vol. 8, Chemical Thermodynamics of Zirconium, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (2005).
  • 41i. W. Hummel, G. Anderegg, I. Puigdomènech, L. Rao, O. Tochiyama. Chemical Thermodynamics, Vol. 9, Chemical Thermodynamics of Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr With Selected Organic Ligands, OECD Nuclear Energy Data Bank (Eds.), North Holland Elsevier Science, Amsterdam (2005).
  • 41j. J. Bruno, D. Bosbach, D. Kulik, A. Navrotsky. Chemical Thermodynamics, Vol. 10, Chemical Thermodynamics of Solid Solutions of Interest in Radioactive Waste Management, OECD Nuclear Energy Data Bank (Eds.), OECD Publications, Paris (2007).
  • 41k. M. Rand, J. Fuger, I. Grenthe, V. Neck, D. Rai. Chemical Thermodynamics, Vol. 11, Chemical Thermodynamics of Thorium, OECD Nuclear Energy Data Bank (Eds.), OECD Publications, Paris (2007).
  • 42. The Organisation for Economic Co-operation and Development (OECD) <http://www.oecd.org>.
  • 43. N. A. Dubrovinskaia, L. S. Dubrovinsky. Mater. Chem. Phys. 68, 77 (2001). (http://dx.doi.org/10.1016/S0254-0584(00)00284-4)
  • 44. R. D. Chirico, I. A. Hossenlopp, A. Nguyen, W. V. Steele, B. E. Gammon. J. Chem. Thermodyn. 21, 179 (1989). (http://dx.doi.org/10.1016/0021-9614(89)90130-4)
  • 45. M. A. V. Ribeiro da Silva, A. F. L. O. M. Santos, J. R. B. Gomes, M. V. Roux, M. Temprado, P. Jiménez, R. Notario. J. Phys. Chem. A 113, 11042 (2009). (http://dx.doi.org/10.1021/jp905531c)
  • 46. IUPAC. Quantities, Units and Symbols in Physical Chemistry, 3rd ed. (the “Green Book”). Prepared for publication by E. R. Cohen, T. Cvita?, J. G. Frey, B. Holmström, K. Kuchitsu, R. Marquardt, I. Mills, F. Pavese, M. Quack, J. Stohner, H. L. Strauss, M. Takami, A. J. Thor, RSC Publishing, Cambridge, UK (2007). First corrected printing (2008).
  • 47. S. K. Rakshit, S. C. Parida, S. Dash, Z. Singh, V. Venugopal. Thermochim. Acta 443, 98 (2006). (http://dx.doi.org/10.1016/j.tca.2005.12.020)
  • 48. E. S. Hamborg, G. F. Versteeg. J. Chem. Eng. Data 54, 1318 (2009). (http://dx.doi.org/10.1021/je800897v)
  • 49. L. Ciavatta, V. Elia, E. Napoli, M. Niccoli. J. Solution Chem. 37, 1037 (2008). (http://dx.doi.org/10.1007/s10953-008-9299-6)
  • 50. L. G. Longsworth, D. A. MacInnes. J. Am. Chem. Soc. 60, 3070 (1938). (http://dx.doi.org/10.1021/ja01279a067)
  • 51. D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall. “The NBS tables of chemical thermodynamic properties”, J. Phys. Chem. Ref. Data 11, Suppl. No. 2 (1982).
  • 52. H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron. “Energetics of gaseous ions”, J. Phys. Chem. Ref. Data 6, Suppl. No. 1 (1977).
  • 53. M. W. Chase Jr. (Ed.). NIST-JANAF Thermochemical Tables, 4th ed., American Chemical Society, American Institute of Physics for the National Institute of Standards and Technology, Washington, DC (1998).
  • 54. M. Nic. In Chemical Information Mining: Facilitating Literature-Based Discovery, D. L. Banville (Ed.), pp. 99–122, CRC Press, Boca Raton (2009).
  • 55. E. Bolton, Y. Wang, P. A. Thiessen, S. H. Bryant. In Annual Reports in Computational Chemistry, Vol. 4, Chap. 12, American Chemical Society, Washington, DC (2008). See also <http://pubchem.ncbi.nlm.nih.gov/>.
  • 56. InChI Version 1, Software Version 1.03 - implemented for both Standard and Non-standard (Customized) InChI/InChIKey <http://www.iupac.org/inchi/release103.html>.
  • 57. IUPAC project 2000-025-1-800, "IUPAC International Chemical Identifier", A. D. McNaught <http://www.iupac.org/web/ins/2000-025-1-800>.
  • 58. The InChI Trust <www.inchi-trust.org>.
  • 59. A. Yu. Kuznetsov, L. S. Kudin, A. M. Pogrebnoi, M. F. Butman, G. G. Burdukovskaya. Zh. Fiz. Khim. 73, 566 (1999).
  • 60. P. Kratochvíl, U. W. Suter. Pure Appl. Chem. 61, 211 (1989). (http://dx.doi.org/10.1351/pac198961020211)
  • 61. E. Muñoz de Miguel, C. Yanes, A. Maestre. J. Chem. Eng. Data 46, 423 (2001). (http://dx.doi.org/10.1021/je000326n)
  • 62. H.-J. Hinz, F. P. Schwarz. J. Chem. Thermodyn. 33, 1511 (2001). (http://dx.doi.org/10.1006/jcht.2001.0861)
  • 63. Y. B. Tewari, J. Chen, M. J. Holden, K. N. Houk, R. N. Goldberg. J. Phys. Chem. B 102, 8634 (1998). (http://dx.doi.org/10.1021/jp982754u)
  • 64. N. A. Todorova, F. P. Schwarz. J. Chem. Thermodyn. 39, 1038 (2007). (http://dx.doi.org/10.1016/j.jct.2006.12.019)
  • 65. R. Carta. J. Chem. Thermodyn. 30, 379 (1998). (http://dx.doi.org/10.1006/jcht.1997.0313)
  • 66. A. Ortiz, F. J. Aranda, J. Villalaín, J. C. Gómez-Fernández. Biochim. Biophys. Acta 1122, 226 (1992).
  • 67. The LIPIDAT home page, <http://www.lipidat.tcd.ie/>.
  • 68. J. Chao, K. R. Hall, K. N. Marsh, R. C. Wilhoit. J. Phys. Chem. Ref. Data 15, 1369 (1986). (http://dx.doi.org/10.1063/1.555769)