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Top 20 Most Read Articles
November 2006
The 20 articles with the most full-text downloads during the month, in descending order.
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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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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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Phase Change Enthalpies and Entropies of Liquid Crystals J. Phys. Chem. Ref. Data 35, 1051 (2006); http://dx.doi.org/10.1063/1.1901689 (280 pages) Online Publication Date: 17 July 2006
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The thermochemical behavior of more than 3000 organic compounds known to form liquid crystals is reported along with references to the original literature. A group additivity approach used to estimate total phase change entropies of organic molecules applied to 627 of these liquid crystals is found to significantly overestimate their total phase change entropies. Comparison of experimental and estimated values also show significant scatter relative to database compounds. The origins of these discrepancies are discussed in terms of a model used to explain liquid crystal formation.© 2006 American Institute of Physics. |
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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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J. Phys. Chem. Ref. Data 35, 1331 (2006); http://dx.doi.org/10.1063/1.2201308 (34 pages) Online Publication Date: 8 August 2006
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Reference tables of second pVT-virial coefficients B(T), viscosity η(T), and self-diffusion ρD(T) are given for all neat alkanes CnH2n+2, n<6, for temperatures T ⩽ 1200 K starting at 100 K for CH4, 150 K for C2H6, and 180 K for C3H8, n-C4H10, i-C4H10, n-C5H12, i-C5H12, and C(CH3)4. Restricting ourselves to low densities the thermophysical properties are calculated by means of an isotropic (n-6) Lennard-Jones temperature dependent potential (LJTDP). In this model the potential well depth εeff(T) and the separation at minimum energy Rm(eff)(T) are explicitly temperature dependent, whereas the repulsive term n>12 is independent of T. The LJTDP has been used before in order to construct reference tables of thermophysical properties of neat gases [
Zarkova and Hohm, J. Phys. Chem. Ref. Data 31, 183 (2002)
] and binary mixtures [
Zarkova, Hohm, and Damyanova, J. Phys. Chem. Ref. Data 32, 1591 (2003)
]. However, those studies were restricted to atoms and globularly shaped nondipolar molecules. Here the approach is extended to elongated, not necessarily spherically symmetric, and in part slightly dipolar molecules. As in previous works the potential parameters ε(eff)(T), Rm(eff)(T), and n are determined by minimizing the root-mean-square deviation between calculated and experimentally obtained thermophysical properties B(T), η(T), ρD(T), and the second acoustic virial coefficient β(T) normalized to their experimental error. In extension of our previous efforts we present a thorough statistical analysis of the experimental input data which gives us the possibility to select primary data which could be used to build up a database.
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Recommended Liquid–Liquid Equilibrium Data. Part 4. 1-Alkanol–Water Systems J. Phys. Chem. Ref. Data 35, 1391 (2006); http://dx.doi.org/10.1063/1.2203354 (24 pages) Online Publication Date: 6 September 2006
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The recommended liquid–liquid equilibrium (LLE) data for 19 binary 1-alkanol–water systems have been obtained after critical evaluation of all data (527 data sets) reported in the open literature up to the end of 2004. An equation for prediction of the 1-alkanol solubility was developed. The predicted 1-alkanol solubility was 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 and all the references.
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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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Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement B J. Phys. Chem. Ref. Data 32, 1 (2003); http://dx.doi.org/10.1063/1.1497629 (441 pages) Online Publication Date: 18 February 2003
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A summary is presented of recently published, critically evaluated experimental vibrational and electronic energy level data for approximately 1700 neutral and ionic transient molecules and high temperature species possessing from three to sixteen atoms. Although the emphasis is on species with lifetimes too short for study using conventional sampling techniques, there has been selective extension of the compilation to include data for isolated molecules of inorganic species such as the heavy-metal oxides, which are important in a wide variety of industrial chemical systems. Radiative lifetimes and the principal rotational constants are included. Observations in the gas phase, in molecular beams, and in rare-gas and diatomic molecule matrices are evaluated, and several thousand references are cited. The types of measurement surveyed include conventional and laser-based absorption and emission techniques, laser absorption with mass analysis, and photoelectron spectroscopy. © 2003 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. |
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J. Phys. Chem. Ref. Data 33, 1005 (2004); http://dx.doi.org/10.1063/1.1691451 (7 pages) Online Publication Date: 28 October 2004
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A simple extended corresponding-states principle is used to represent the vapor pressure of ammonia and trideuteroammonia from the triple point to critical point and to describe the available experimental data along with extrapolation beyond their ranges of available experimental data. This work takes advantage of the adoption of the ITS-90 temperature scale and of the new critical parameters obtained from the extended corresponding-states principle. The vapor pressure data are described within their scatter in the entire temperature range. Comparisons with the available data show that the extended corresponding-states principle may calculate the vapor-pressure values within 0.05%–0.1% The substance-dependent characteristic parameters are given, such as critical temperature, critical density, critical pressure, acentric factor, and aspherical factor. The values of the pressures, along with their first and second derivatives as a function of temperature over the entire region from the triple point to the critical point are tabulated and recommended for scientific and practical uses. © 2004 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 35, 1443 (2006); http://dx.doi.org/10.1063/1.2203111 (15 pages) Online Publication Date: 6 September 2006
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A predictive method, based on Benson’s group additivity technique, is developed for calculating the enthalpy of formation in the solid phase, at 298.15 K, of carbon-hydrogen compounds and carbon-hydrogen-oxygen compounds. A complete database compiles 398 experimental enthalpies of formation. The whole group contribution values, ring strain corrections, and nonnearest neighbor interactions evaluated are listed. Finally a comparison with Cohen’s method indicates that this new estimation method leads to higher precision and reliability.
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A New Reference Correlation for the Viscosity of Methanol J. Phys. Chem. Ref. Data 35, 1597 (2006); http://dx.doi.org/10.1063/1.2360605 (24 pages) Online Publication Date: 8 November 2006
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A new reference-quality correlation for the viscosity of methanol is presented that is valid over the entire fluid region, including vapor, liquid, and metastable phases. To describe the zero-density viscosity with kinetic theory for polar gases, a new expression for the collision integral of the Stockmayer potential is introduced. The initial density dependence is based on the Rainwater–Friend theory. A new correlation for the third viscosity virial coefficient is developed from experimental data and applied to methanol. The high-density contribution to the viscosity is based on the Chapman–Enskog theory and includes a new expression for the hard-sphere diameter that is a function of both temperature and density. The resulting correlation is applicable for temperatures from the triple point to 630 K at pressures up to 8 GPa. The estimated uncertainty of the resulting correlation (with a coverage factor of 2) varies from 0.6% in the dilute-gas phase between room temperature and 630 K, to less than 2% for the liquid phase at pressures up to 30 MPa at temperatures between 273 and 343 K, 3% for pressures from 30 to 100 MPa, 5% for the liquid from 100 to 500 MPa, and 10% between 500 MPa and 4 GPa. At very high pressures, from 4 to 8 GPa, the correlation has an estimated uncertainty of 30% and can be used to indicate qualitative behavior.
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J. Phys. Chem. Ref. Data 29, 1361 (2000); http://dx.doi.org/10.1063/1.1349047 (73 pages)
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A new formulation for the thermodynamic properties of nitrogen has been developed. Many new data sets have become available, including high accuracy data from single and dual-sinker apparatuses which improve the accuracy of the representation of the pρT surface of gaseous, liquid, and supercritical nitrogen, including the saturation states. New measurements of the speed of sound from spherical resonators yield accurate information on caloric properties in gaseous and supercritical nitrogen. Isochoric heat capacity and enthalpy data have also been published. Sophisticated procedures for the optimization of the mathematical structure of equations of state and special functional forms for an improved representation of data in the critical region were used. Constraints regarding the structure of the equation ensure reasonable results up to extreme conditions of temperature and pressure. For calibration applications, the new reference equation is supplemented by a simple but also accurate formulation, valid only for supercritical nitrogen between 250 and 350 K at pressures up to 30 MPa. The uncertainty in density of the new reference equation of state ranges from 0.02% at pressures less than 30 MPa up to 0.6% at very high pressures, except in the range from 270 to 350 K at pressures less than 12 MPa where the uncertainty in density is 0.01%. The equation is valid from the triple point temperature to temperatures of 1000 K and up to pressures of 2200 MPa. From 1000 to 1800 K, the equation was validated with data of limited accuracy. The extrapolation behavior beyond 1800 K is reasonable up to the limits of chemical stability of nitrogen, as indicated by comparison to experimental shock tube data. © 2001 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. |
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Recommended Critical Pressures. Part I. Aliphatic Hydrocarbons J. Phys. Chem. Ref. Data 35, 1461 (2006); http://dx.doi.org/10.1063/1.2201061 (14 pages) Online Publication Date: 18 September 2006
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This study presents 95 recommended experimental and 180 calculated values of critical pressures for saturated and unsaturated aliphatic hydrocarbons. This is the third article in a series dealing with recommended critical data for organic compounds. Previously critically evaluated data on normal boiling temperatures based on recommended experimental data base is also given in this study.
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A New Equation of State for H2O Ice Ih J. Phys. Chem. Ref. Data 35, 1021 (2006); http://dx.doi.org/10.1063/1.2183324 (27 pages) Online Publication Date: 2 June 2006
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Various thermodynamic equilibrium properties of naturally abundant, hexagonal ice (ice Ih) of water (H2O) have been used to develop a Gibbs energy function g(T,p) of temperature and pressure, covering the ranges 0–273.16 K and 0 Pa–210 MPa, expressed in the temperature scale ITS-90. It serves as a fundamental equation from which additional properties are obtained as partial derivatives by thermodynamic rules. Extending previously developed Gibbs functions, it covers the entire existence region of ice Ih in the T-p diagram. Close to zero temperature, it obeys the theoretical cubic limiting law of Debye for heat capacity and Pauling’s residual entropy. It is based on a significantly enlarged experimental data set compared to its predecessors. Due to the inherent thermodynamic cross relations, the formulas for particular quantities like density, thermal expansion, or compressibility are thus fully consistent with each other, are more reliable now, and extended in their ranges of validity. In conjunction with the IAPWS-95 formulation for the fluid phases of water, the new chemical potential of ice allows an alternative computation of the melting and sublimation curves, being improved especially near the triple point, and valid down to 130 K sublimation temperature. It provides an absolute entropy reference value for liquid water at the triple point. © 2006 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 30, 187 (2001); http://dx.doi.org/10.1063/1.1347984 (253 pages)
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Factors affecting sorption of organic pollutants by natural sorbents (soils, sediments, clays, humic materials, and dissolved organic matters) and sorption coefficients for selected pollutants are reviewed on the basis of the literature results and interpretations; with 681 references examined. The most significant aspects of the sorption process are discussed: sorption isotherms and sorption kinetics; effects of sorbent physico-chemical characteristics (pH, cation exchange capacity, ionic strength, surface area, etc.); effect of the temperature; sorption of volatile compounds; effect of the presence of a cosolvent; association with dissolved organic matter; effect of the sorbent concentration; “hysteresis” or nonsingularity in the sorption–desorption process, and its implications in the transport of these contaminants through soil columns. The experimental and prediction methods adopted for the determination and estimation of the sorption coefficients are also described. Literature sorption coefficients for selected hydrophobic, polar, and ionizable compounds are collected. The compounds taken into consideration belong to the following classes: monoaromatic hydrocarbons, polycyclic aromatic hydrocarbons, chlorinated alkyl and aryl compounds, phenol and chlorinated phenols, polychlorobiphenyls, dioxins, and pesticides. The respective sorption coefficients (log Kd) and organic carbon-referenced sorption coefficients (log Koc) are tabulated together with the most relevant characteristics of the respective sorbent, the measurement temperature, and the experimental methods. The log Koc values are averaged and compared with other experimental and estimated literature data. Differences of sorption coefficients on soils and sediments and effect of pH on sorption coefficients for ionizable compounds are evidentiated. © 2001 American Institute of Physics. |
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CODATA Recommended Values of the Fundamental Physical Constants: 1998 J. Phys. Chem. Ref. Data 28, 1713 (1999); http://dx.doi.org/10.1063/1.556049 (140 pages)
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This paper gives the 1998 self-consistent set of values of the basic constants and conversion factors of physics and chemistry recommended by the Committee on Data for Science and Technology (CODATA) for international use. Further, it describes in detail the adjustment of the values of the subset of constants on which the complete 1998 set of recommended values is based. The 1998 set replaces its immediate predecessor recommended by CODATA in 1986. The new adjustment, which takes into account all of the data available through 31 December 1998, is a significant advance over its 1986 counterpart. The standard uncertainties (i.e., estimated standard deviations) of the new recommended values are in most cases about 1/5 to 1/12 and in some cases 1/160 times the standard uncertainties of the corresponding 1986 value. Moreover, in almost all cases the absolute values of the differences between the 1998 values and the corresponding 1986 values are less than twice the standard uncertainties of the 1986 values. The new set of recommended values is available on the World Wide Web at physics.nist.gov/constants. © 1999 American Institute of Physics and American Chemical Society. |
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Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry, Organic Species: Supplement VII J. Phys. Chem. Ref. Data 28, 191 (1999); http://dx.doi.org/10.1063/1.556048 (203 pages)
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This paper updates and extends part of the previous data base of critical evaluations of the kinetics and photochemistry of gas-phase chemical reactions of neutral species involved in atmospheric chemistry [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989); 21, 1125 (1992); 26, 521 (1997); 26, 1329 (1997)]. The present evaluation is limited to the organic family of atmospherically important reactions. The work has been carried out by the authors under the auspices of the IUPAC Subcommittee on Gas Phase Kinetic Data Evaluation for Atmospheric Chemistry. Data sheets have been prepared for 171 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each thermal reaction, a preferred value of the rate coefficient at 298 K is given together with a temperature dependence where possible. The selection of the preferred value is discussed and estimates of the accuracies of the rate coefficients and temperature coefficients have been made for each reaction. For each photochemical reaction the data sheets list the preferred values of the photoabsorption cross sections and the quantum yields of the photochemical reactions together with comments on how they were selected. The data sheets are intended to provide the basic physical chemical data needed as input for calculations which model atmospheric chemistry. A table summarizing the preferred rate data is provided, together with an Appendix listing the available values of enthalpies of formation of the reactant and product species. © 1999 American Institute of Physics and American Chemical Society. |
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Wavelengths, Energy Level Classifications, and Energy Levels for the Spectrum of Neutral Neon J. Phys. Chem. Ref. Data 33, 1113 (2004); http://dx.doi.org/10.1063/1.1797771 (46 pages) Online Publication Date: 24 January 2005
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We have prepared a comprehensive critically evaluated compilation of the most accurate wavelength measurements for classified lines of neutral neon (Ne I) in its natural isotopic abundance. Data from 19 sources spanning the region 256 Å to 54 931 Å are included. Based on this line list we have derived optimized values for the energy levels of neutral neon. Tabular data for 1595 classified lines and 374 energy levels are provided. In addition to the observed wavelengths, we present revised wavelengths calculated from the optimized energy levels for all lines that have been previously recommended for use as secondary wavelength standards. © 2005 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. |
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J. Phys. Chem. Ref. Data 32, 1545 (2003); http://dx.doi.org/10.1063/1.1562632 (46 pages) Online Publication Date: 2 October 2003
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Accurate physical–chemical properties (aqueous solubility SW, octanol–water partition coefficient KOW, vapor pressure P, Henry’s law constant H, octanol–air partition coefficient KOA, octanol solubility SO) are of fundamental importance for modeling the transport and fate of organic pollutants in the environment. Energies of phase transfer are used to describe the temperature dependence of these properties. When trying to quantify the behavior of contaminant mixtures such as the polychlorinated biphenyls, consistent physical–chemical properties are required for each individual congener. A complete set of temperature dependent property data for sixteen polychlorinated biphenyls (PCB-3, 8, 15, 28, 29, 31, 52, 61, 101, 105, 118, 138, 153, 155, 180, 194) was derived, based on all experimentally obtained values reported for these congeners in the literature. Log mean values derived from the experimental data were adjusted to yield an internally consistent set of data for each congener. These adjusted data also show a greater degree of interhomologue consistency, which can be illustrated with the help of simple quantitative structure-property relationships that use molar mass and the number of chlorine substitutions in ortho-positions as descriptors. The extent of the required adjustment gives an indication of the uncertainty of the averaged measured values and is typically lower than might be expected from the range of the reported measured values. © 2003 American Institute of Physics. |
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Cross Sections for Electron Collisions with Nitrogen Molecules J. Phys. Chem. Ref. Data 35, 31 (2006); http://dx.doi.org/10.1063/1.1937426 (23 pages) Online Publication Date: 8 December 2005
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Cross section data have been compiled for electron collisions with nitrogen molecules, based on 104 references. Cross sections are collected and reviewed for: total scattering, elastic scattering, momentum transfer, excitations of rotational, vibrational, and electronic states, dissociation, ionization, and emission of radiation. For each process, the recommended values of the cross section are presented for use. The literature has been surveyed through the end of 2003.© 2006 American Institute of Physics. |
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