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Top 20 Most Read Articles
August 2007
The 20 articles with the most full-text downloads during the month, in descending order.
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J. Phys. Chem. Ref. Data 36, 685 (2007); http://dx.doi.org/10.1063/1.2391321 (47 pages) Online Publication Date: 6 July 2007
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The mutual solubilities and related liquid–liquid equilibria of C8–C17 alcohols with water are exhaustively and critically reviewed. Reports of experimental determination of solubility in 21 chemically distinct binary systems that appeared in the primary literature prior to the end of 2004 are compiled. For 12 systems sufficient data are available to allow critical evaluation. All data are expressed as mass percent and mole fraction as well as the originally reported units. In addition to the standard evaluation criteria used throughout the Solubility Data Series, a new method based on the evaluation of the all experimental data for a given homologous series of saturated alcohols was used.
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Handbook of Basic Atomic Spectroscopic Data J. Phys. Chem. Ref. Data 34, 1559 (2005); http://dx.doi.org/10.1063/1.1800011 (701 pages) Online Publication Date: 28 September 2005
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© 2005 American Institute of Physics. |
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Experimental Vibrational Zero-Point Energies: Diatomic Molecules J. Phys. Chem. Ref. Data 36, 389 (2007); http://dx.doi.org/10.1063/1.2436891 (9 pages) Online Publication Date: 18 April 2007
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Vibrational zero-point energies (ZPEs), as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for predicting ZPEs, which is a necessary step in the ab initio prediction of molecular energetics.
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Physical Properties of Ionic Liquids: Database and Evaluation J. Phys. Chem. Ref. Data 35, 1475 (2006); http://dx.doi.org/10.1063/1.2204959 (43 pages) Online Publication Date: 10 October 2006
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A comprehensive database on physical properties of ionic liquids (ILs), which was collected from 109 kinds of literature sources in the period from 1984 through 2004, has been presented. There are 1680 pieces of data on the physical properties for 588 available ILs, from which 276 kinds of cations and 55 kinds of anions were extracted. In terms of the collected database, the structure-property relationship was evaluated. The correlation of melting points of two most common systems, disubstituted imidazolium tetrafluoroborate and disubstituted imidazolium hexafluorophosphate, was carried out using a quantitative structure-property relationship method.
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Evaluated Kinetic Data for Combustion Modeling: Supplement II J. Phys. Chem. Ref. Data 34, 757 (2005); http://dx.doi.org/10.1063/1.1748524 (641 pages) Online Publication Date: 27 July 2005
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This compilation updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, 411 (1992); 23, 847 (1994)]. The work has been carried out under the auspices of the IUPAC Commission on Chemical Kinetics and the UK Engineering and Physical Sciences Research Council. Individual data sheets are presented for most reactions but the kinetic data for reactions of C2, C, ethyl, i-propyl, t-butyl, and allyl radicals are summarized in tables. Each data sheet sets out relevant thermodynamic data, experimental kinetic data, references, recommended rate parameters with their error limits and a brief discussion of the reasons for their selection. Where appropriate the data are displayed on an Arrhenius diagram or by fall-off curves. Tables summarizing the recommended rate data and the thermodynamic data for the reactant and product species are given, and their sources referenced. As in the previous evaluations the reactions considered relate largely to the combustion in air of organic compounds containing up to three carbon atoms and simple aromatic compounds. Thus the data base has been expanded, largely by dealing with a substantial number of extra reactions within these general areas. © 2005 American Institute of Physics. |
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Atomic Weights of the Elements 2005 J. Phys. Chem. Ref. Data 36, 485 (2007); http://dx.doi.org/10.1063/1.2717223 (12 pages) Online Publication Date: 18 May 2007
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The latest evaluation of atomic weight determinations and other cognate data has warranted 16 changes for the standard atomic weights of the elements, Ar(E), from those published previously in the Table of Atomic Weights 2001. The revised standard atomic weight are as follows: Ar(Al) = 26.981 5386(8), Ar(Bi) = 208.980 40(1), Ar(Cs) = 132.905 4519(2), Ar(Co) = 58.933 195(5), Ar(Au) = 196.966 569(4), Ar(La) = 138.90547(7), Ar(Mn) = 54.938 045(5), Ar(Nd) = 144.242(3), Ar(P) = 30.973 762(2), Ar(Pt) = 195.084(9), Ar(Sm) = 150.36(2), Ar(Sc) = 44.955 912(6), Ar(Na) = 22.989 769 28(2), Ar(Ta) = 180.947 88(2), Ar(Tb) = 158.925 35(2), Ar(Th) = 232.038 06(2). A recommendation is made that δ13C values of all carbon-bearing materials be measured and expressed relative to Vienna-Pee Dee Belemnite on a scale normalized by assigning consensus values of −46.6‰ to L-SVEC lithium carbonate and +1.95‰ to NBS 19 calcium carbonate.
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J. Phys. Chem. Ref. Data 31, 387 (2002); http://dx.doi.org/10.1063/1.1461829 (149 pages) Online Publication Date: 7 June 2002
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In 1995, the International Association for the Properties of Water and Steam (IAPWS) adopted a new formulation called “The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use”, which we abbreviate to IAPWS-95 formulation or IAPWS-95 for short. This IAPWS-95 formulation replaces the previous formulation adopted in 1984. This work provides information on the selected experimental data of the thermodynamic properties of water used to develop the new formulation, but information is also given on newer data. The article presents all details of the IAPWS-95 formulation, which is in the form of a fundamental equation explicit in the Helmholtz free energy. The function for the residual part of the Helmholtz free energy was fitted to selected data for the following properties: (a) thermal properties of the single-phase region (pρT) and of the vapor–liquid phase boundary (pσρ′ρ″T), including the phase-equilibrium condition (Maxwell criterion), and (b) the caloric properties specific isochoric heat capacity, specific isobaric heat capacity, speed of sound, differences in the specific enthalpy and in the specific internal energy, Joule–Thomson coefficient, and isothermal throttling coefficient. By applying modern strategies for optimizing the functional form of the equation of state and for the simultaneous nonlinear fitting to the data of all mentioned properties, the resulting IAPWS-95 formulation covers a validity range for temperatures from the melting line (lowest temperature 251.2 K at 209.9 MPa) to 1273 K and pressures up to 1000 MPa. In this entire range of validity, IAPWS-95 represents even the most accurate data to within their experimental uncertainty. In the most important part of the liquid region, the estimated uncertainty of IAPWS-95 ranges from ±0.001% to ±0.02% in density, ±0.03% to ±0.2% in speed of sound, and ±0.1% in isobaric heat capacity. In the liquid region at ambient pressure, IAPWS-95 is extremely accurate in density (uncertainty ⩽±0.0001%) and in speed of sound (±0.005%). In a large part of the gas region the estimated uncertainty in density ranges from ±0.03% to ±0.05%, in speed of sound it amounts to ±0.15% and in isobaric heat capacity it is ±0.2%. In the critical region, IAPWS-95 represents not only the thermal properties very well but also the caloric properties in a reasonable way. Special interest has been focused on the extrapolation behavior of the new formulation. At least for the basic properties such as pressure and enthalpy, IAPWS-95 can be extrapolated up to extremely high pressures and temperatures. In addition to the IAPWS-95 formulation, independent equations for vapor pressure, the densities, and the most important caloric properties along the vapor–liquid phase boundary, and for the pressure on the melting and sublimation curve, are given. Moreover, a so-called gas equation for densities up to 55 kg m−3 is also included. Tables of the thermodynamic properties calculated from the IAPWS-95 formulation are listed in the Appendix. © 2002 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 36, 399 (2007); http://dx.doi.org/10.1063/1.2383067 (45 pages) Online Publication Date: 7 May 2007
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The solubility and related liquid–liquid equilibria in systems C6 alcohols+water are exhaustively and critically reviewed. Reports of experimental determination of solubility in 13 chemically distinct binary systems that appeared in the primary literature prior to end of 2004 are compiled. 12 systems are available to allow critical evaluation. All data are expressed as mass percent and mole fraction as well as the originally reported units. In addition to the standard evaluation criteria used throughout the Solubility Data Series, a new method based on the evaluation of the all experimental data for a given homologous series of saturated alcohols was used.
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J. Phys. Chem. Ref. Data 36, 445 (2007); http://dx.doi.org/10.1063/1.2389037 (40 pages) Online Publication Date: 15 May 2007
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The mutual solubility and related liquid-liquid equilibria of C7 alcohols with water are exhaustively and critically reviewed. Reports of experimental determination of solubility in 20 chemically distinct binary systems that appeared in the primary literature prior to end of 2004 are compiled. For 14 systems sufficient data are available to allow critical evaluation. All data are expressed as mass percent and mole fraction as well as the originally reported units. In addition to the standard evaluation criteria used throughout the Solubility Data Series, a new method based on the evaluation of the all experimental data for a given homologous series of saturated alcohols was used.
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J. Phys. Chem. Ref. Data 36, 59 (2007); http://dx.doi.org/10.1063/1.2366707 (74 pages) Online Publication Date: 28 February 2007
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The mutual solubility and related liquid–liquid equilibria of C4 alcohols with water are exhaustively and critically reviewed. Reports of experimental determination of solubility in three chemically distinct binary systems that appeared in the primary literature prior to end of 2004 are compiled. For all the systems sufficient data are available to allow critical evaluation. All data are expressed as mass percent and mole fraction as well as the originally reported units. In addition to the standard evaluation criteria used throughout the Solubility Data Series, a new method based on the evaluation of all experimental data for a given homologous series of saturated alcohols was used.
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Evaluation of the Thermodynamic Data of CH3SiCl3 Based on Quantum Chemistry Calculations J. Phys. Chem. Ref. Data 35, 1385 (2006); http://dx.doi.org/10.1063/1.2201867 (6 pages) Online Publication Date: 22 August 2006
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CH3SiCl3 (methyltrichlorosilane) (MTS) is one of the most important precursors for manufacturing both an oxidation resistant SiC coating and a functional SiC film by chemical vapor deposition (CVD). In order to analyze the decomposition products of MTS with a thermodynamic calculation, correct thermodynamic data must be obtained from the authoritative data sources. G3(MP2) has been applied to evaluate the thermodynamic data of MTS(gas). The calculated value of the Gibbs energy of formation, ΔfGm0(298.15 K) = −490.13 kJ∙mol−1, compares with a value, ΔfGm0(298.15 K) = −468.02 kJ∙mol−1 from the 4th edition of the NIST-JANAF Thermochemical Tables. Further analyses have been conducted: (1) by using G3, G3//B3LYP, and G3(MP2)//B3LYP theories; (2) by using variable scale factors for G3(MP2) theory; and (3) by investigating the accuracy of both experimental and calculated thermodynamic data. The calculated values can provide ΔfGm0 values for MTS above 1500 K. The final fitted equation for MTS(gas) is: ΔfGm0 = 7.5763×10−6T2+1.9649×10−1T−5.4817×102, where T is absolute temperature.
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J. Phys. Chem. Ref. Data 29, 1 (2000); http://dx.doi.org/10.1063/1.556054 (39 pages)
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A correlation for estimating the vapor pressure of normal alkanes from methane through n-hexatriacontane and isomers of butane to nonane is reported. This work extends the correlation for normal alkanes (CnH2n+2), with n ⩽ 20, reported by Ambrose, to both normal alkanes with n ⩽ 36 and their isomers with n ⩽ 9. This vapor pressure equation was based on the Wagner equation and is similar to that used by Ambrose. Literature vapor pressure measurements have been reviewed. Tables are given that list the type of apparatus, measurement range and precision, and chemical purity. These criteria were initially used to select measurements for inclusion in the regression analyses to determine the coefficients of the correlation. Vapor pressures estimated from the correlation were compared with all vapor pressure (p1+g) measurements reviewed in this work. At pressures greater than 1 kPa, the vapor pressure equation presented here has the following accuracies: 0.0001⋅p1+g for methane, 0.001⋅p1+g for ethane, propane, and n-butane, 0.002⋅p1+g for n-pentane through n-octane, 2-methylpropane, and 2-methylbutane, 0.005⋅p1+g for 2,2-dimethylpropane, n-nonane, n-decane, and the isomers of hexane through nonane, 0.01⋅p1+g for n-undecane to n-hexadecane, 0.02⋅p1+g for n-heptadecane to n-eicosane, 0.05⋅p1+g for n-heneicosane to n-octacosane, and 0.10⋅p1+g for n-nonacosane to n-hexatriacontane. Equations for the critical temperatures and pressures of the normal alkanes as functions of the carbon number are also reported. © 2000 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 36, 1 (2007); http://dx.doi.org/10.1063/1.2360986 (18 pages) Online Publication Date: 8 February 2007
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All the currently available experimental permittivity data for pure water are used to derive an interpolation function that precisely represents ε(ν,t,) at standard atmospheric pressure, for frequencies and temperatures in the ranges 0 ⩽ ν ⩽ 25 THz and 0 ⩽ t ⩽ 100 °C. The permittivity data is represented in terms of relaxations and resonances processes. There are three relaxations in the microwave region and two resonances in the far infrared. The temperature dependence of the relaxation and resonance parameters are determined. For example, at 25 °C the three relaxation frequencies are 18.56 GHz, 167.83 GHz, 1.944 THz and the two resonance frequencies are 4.03 and 14.48 THz.
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Spectroscopic Data for Neutral Francium (Fr I) J. Phys. Chem. Ref. Data 36, 497 (2007); http://dx.doi.org/10.1063/1.2719251 (11 pages) Online Publication Date: 21 May 2007
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Energy levels and hyperfine structure constants have been compiled for the sixteen longest lived isotopes of francium (Z = 87). For most isotopes with atomic weights in the range 199 ≤ A ≤ 232 the only measurements made are for the 7s
 and 7p  levels. Additional energy-level data are available for  ,  , and  . Wavelengths with classifications and transition probabilities are tabulated for . In addition, the ionization energy is included for isotopes for which a sufficient number of levels have been measured, and . |
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Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002 J. Phys. Chem. Ref. Data 32, 519 (2003); http://dx.doi.org/10.1063/1.1529214 (360 pages) Online Publication Date: 21 April 2003
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A compendium of vaporization enthalpies published within the period 1910–2002 is reported. A brief review of temperature adjustments of vaporization enthalpies from temperature of measurement to the standard reference temperature, 298.15 K, is included as are recently suggested reference materials. Vaporization enthalpies are included for organic, organo-metallic, and a few inorganic compounds. This compendium is the third in a series focusing on phase change enthalpies. Previous compendia focused on fusion and sublimation enthalpies. Sufficient data are presently available for many compounds that thermodynamic cycles can be constructed to evaluate the reliability of the measurements. A protocol for doing so is described. © 2003 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 36, 133 (2007); http://dx.doi.org/10.1063/1.2366719 (58 pages) Online Publication Date: 28 February 2007
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The mutual solubility and related liquid–liquid equilibria of C5 alcohols with water are exhaustively and critically reviewed. Reports of experimental determination of solubility in ten chemically distinct binary systems for which data appeared in the primary literature prior to the end of 2004 are compiled. For eight systems sufficient data are available to allow critical evaluation. All data are expressed as mass percent and mole fraction as well as the originally reported units. In addition to the standard evaluation criteria used throughout the Solubility Data Series, a new method based on the simultaneous evaluation of the all experimental data, which includes liquid–liquid equilibrium correlation and prediction.
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J. Phys. Chem. Ref. Data 36, 663 (2007); http://dx.doi.org/10.1063/1.2734558 (19 pages) Online Publication Date: 30 May 2007
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Thermochemical properties, ΔfH°(298), S°(298) and [Cp°(T)] (10 K ⩽ T ⩽ 5000) of the seven target bicyclic epoxides are calculated using the density functional methods. Molecular structures and vibration frequencies for 6-oxabicyclo[3.1.0]hexane, 7-oxabicyclo[4.1.0]heptane, 8-oxabicyclo[5.1.0]octane, 7-oxabicyclo[2.2.1]heptane, endo-2-methyl-7-oxabicyclo[2.2.1]heptane, exo-2-methyl-7-oxabicyclo[2.2.1]heptane and 7-oxabicyclo[4.1.0]hept-2,4-ene are calculated at the B3LYP/6-31G(d,p) level of theory. Enthalpies of formation are determined at B3LYP/6-31G(d,p) calculation level using isodesmic and homodesmic working reactions with the ΔrxnH° and known enthalpies of reference species in each of three different work reactions. Entropy (298) and heat capacity [Cp°(T)] values along with Benson Group additivity parameters are reported for each ring system. Data previously reported on oxybicyclo-epoxides are summarized.
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J. Phys. Chem. Ref. Data 29, 331 (2000); http://dx.doi.org/10.1063/1.1285884 (55 pages)
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A thermodynamic property formulation for standard dry air based upon available experimental p–ρ–T, heat capacity, speed of sound, and vapor–liquid equilibrium data is presented. This formulation is valid for liquid, vapor, and supercritical air at temperatures from the solidification point on the bubble-point curve (59.75 K) to 2000 K at pressures up to 2000 MPa. In the absence of reliable experimental data for air above 873 K and 70 MPa, air properties were predicted from nitrogen data in this region. These values were included in the determination of the formulation to extend the range of validity. Experimental shock tube measurements on air give an indication of the extrapolation behavior of the equation of state up to temperatures and pressures of 5000 K and 28 GPa. The available measurements of thermodynamic properties of air are summarized and analyzed. Separate ancillary equations for the calculation of dew and bubble-point pressures and densities of air are presented. In the range from the solidification point to 873 K at pressures to 70 MPa, the estimated uncertainty of density values calculated with the equation of state is 0.1%. The estimated uncertainty of calculated speed of sound values is 0.2% and that for calculated heat capacities is 1%. At temperatures above 873 K and 70 MPa, the estimated uncertainty of calculated density values is 0.5% increasing to 1.0% at 2000 K and 2000 MPa. In addition to the equation of state for standard air, a mixture model explicit in Helmholtz energy has been developed which is capable of calculating the thermodynamic properties of mixtures containing nitrogen, argon, and oxygen. This model is valid for temperatures from the solidification point on the bubble-point curve to 1000 K at pressures up to 100 MPa over all compositions. The Helmholtz energy of the mixture is the sum of the ideal gas contribution, the real gas contribution, and the contribution from mixing. The contribution from mixing is given by a single generalized equation which is applied to all mixtures used in this work. The independent variables are the reduced density and reduced temperature. The model may be used to calculate the thermodynamic properties of mixtures at various compositions including dew and bubble-point properties and critical points. It incorporates the most accurate published equation of state for each pure fluid. The mixture model may be used to calculate the properties of mixtures generally within the experimental accuracies of the available measured properties. The estimated uncertainty of calculated properties is 0.1% in density, 0.2% in the speed of sound, and 1% in heat capacities. Calculated dew and bubble-point pressures are generally accurate to within 1%. © 2000 American Institute of Physics and American Chemical Society. |
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Recommended Liquid–Liquid Equilibrium Data. Part 3. Alkylbenzene–Water Systems J. Phys. Chem. Ref. Data 33, 1159 (2004); http://dx.doi.org/10.1063/1.1797038 (30 pages) Online Publication Date: 24 January 2005
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The recommended liquid–liquid equilibrium (LLE) data for 21 binary alkylbenzene–water systems have been obtained after critical evaluation of all data (392 data sets) reported in the open literature up to the middle of 2003. An equation for prediction of the alkylbenzene solubilities was developed. The predicted alkylbenzene solubilities were used for calculation of water solubility in the second liquid phase. The LLE calculations were done with the equation of state appended with a chemical term proposed by Góral. The recommended data were presented in the form of individual pages containing tables, all the references, and optionally figures. © 2005 American Institute of Physics. |
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Heat Capacity of Liquids: Critical Review and Recommended Values. Supplement I J. Phys. Chem. Ref. Data 30, 1199 (2001); http://dx.doi.org/10.1063/1.1407866 (491 pages)
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A study was carried out in which new experimental data on heat capacities of pure liquid organic and some inorganic compounds were compiled, critically evaluated, and recommended values provided. Compounds included in the compilation have a melting point below 573 K. The bulk of the compiled data covers data published in the primary literature between 1993 and 1999 and some data of 2000. However, some data from older sources were also included. The data were taken from almost 1030 literature references. Parameters of correlating equations for temperature dependence of heat capacities of liquids were developed. This paper is an update of a two volume monograph entitled Heat Capacity of Liquids: Critical Review and Recommended Values (96ZAB/RUZ) that was published in 1996 in the Journal of Physical and Chemical Reference Data as Monograph No. 6 and was the product of the IUPAC Project No. 121/11/87. © 2002 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. |
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