Showing papers in "Journal of Physical and Chemical Reference Data in 1993"
TL;DR: In this paper, the fraction of singlet and triplet states quenched by ground state molecular oxygen produces singlet oxygen, the lowest electronically excited singlet state of molecular oxygen, O2(1Δg).
Abstract: Quenching of excited singlet and triplet states of many substances by ground state molecular oxygen produces singlet oxygen, the lowest electronically excited singlet state of molecular oxygen, O2(1Δg). The fractions of singlet and triplet states quenched which produce singlet oxygen and the quantum yields of formation of singlet oxgyen in fluid solutions have been critically compiled. Methods for determination yield parameters have been reviewed. Data have been compiled from the literature through 1991. Photosensitizers such as aromatic hydrocarbons, aromatic ketones and thiones, quinones, coumarins, fluoresceins, transition metal complexes, and heterocyclics are included in Table 1. Porphyrins and phthalocyanines are included in Table 2. Other materials which have been investigated for singlet oxygen production, such as dyes and drugs, are collected in Table 3 along with heterogeneous systems such as polymer‐bound photosensitizers.
961 citations
TL;DR: Anicich and Huntress as mentioned in this paper evaluated the reaction rate coefficients and product distributions for bimolecular positive ion-molecule reactions of importance in planetary atmospheres, cometary comae, and interstellar clouds.
Abstract: Recommendations of reaction rate coefficients and product distributions for bimolecular positive ion‐molecule reactions of importance in planetary atmospheres, cometary comae, and interstellar clouds are presented. Two publications Anicich and Huntress, 1986, Ap. J. Supplement Series 62, 553 and Anicich, 1993, Ap. J. Supplement Series 84, 215 served as the basis for this evaluation, which covers the literature from 1965 through 1991 with some additional citations missed in the original surveys.
517 citations
TL;DR: In this article, the entropy of formation, Gibbs energy of formation and natural logarithm of the equilibrium constant for the formation reaction are also calculated provided necessary auxiliary data are available.
Abstract: An estimation method, which was developed by S. W. Benson and coworkers for calculating the thermodynamic properties of organic compounds in the gas phase, has been extended to the liquid and solid phases for organic compounds at 298.15 K and 101,325 Pa. As with a previous paper dealing with hydrocarbon compounds, comparisons of estimated enthalpies of formation, heat capacities, and entropies with literature values show that extension of the Benson’s group additivity approach to the condensed phase is easy to apply and gives satisfactory agreement. Corresponding values for the entropy of formation, Gibbs energy of formation and natural logarithm of the equilibrium constant for the formation reaction are also calculated provided necessary auxiliary data are available. This work covers 1512 compounds containing the elements: carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens in the gas, liquid, and solid phases. About 1000 references are provided for the literature values which are cited. §
466 citations
TL;DR: In this article, the authors compared the National Institute of Standards and Technology's Standard Reference Material 720 certificate values for heat capacity with those obtained from recent experimental determinations, which indicated the possibility of a systematic error in the certificate values.
Abstract: Comparison of the National Institute of Standards and Technology’s Standard Reference Material 720 certificate values for heat capacity with those obtained from recent experimental determinations indicated the possibility of a systematic error in the certificate values. Selected experimental determinations of enthalpy increments and heat capacities were fitted in order to obtain a representation of the thermodynamic properties of α‐Al2O3, a sample of which is the standard reference material (SRM‐720) for calibration of some types of calorimeters. The fitted equation and calculated values of the heat capacity, the relative enthalpy, and the entropy are given. The new values are more accurate and result from a better representation of the experimental values than did the 1982 SRM‐720 certificate values. Additionally, the general problem of the effect of changes in practical temperature scales on thermodynamic properties is briefly discussed, using the results for α‐Al2O3. A recent report from the I.U.P.A.C. Commission on Thermodynamics gave a method for the conversion of thermodynamic properties for changes in practical temperature scale. The I.U.P.A.C. method is shown to be not generally correct. A better method for estimation of these changes is given.
356 citations
TL;DR: In this paper, the International Association for the Properties of Water and Steam (IAPWS) published a revised supplementary release on saturation properties of Ordinary Water Substance, which contains all equations and coefficients adjusted with regard to the ITS-90.
Abstract: Consistent with the latest experimental data and the internationally recommended values for the critical parameters we published in 1987, compact and accurate correlation equations are given for the following properties on the saturation line of ordinary (light) water substance: vapor pressure, density, and enthalpy and entropy of both the saturated liquid and the saturated vapor. As an addendum to a paper by A. Saul and W. Wagner, J. Phys. Chem. Ref. Data 16, 893 (1987), this paper brings all temperature values and adjusted coefficients in all correlation equations into agreement with the International Temperature Scale of 1990 (ITS‐90). The new equations form the basis of the ‘‘Revised Supplementary Release on Saturation Properties of Ordinary Water Substance’’ issued by the International Association for the Properties of Water and Steam (IAPWS). This revised release which contains all equations and coefficients adjusted with regard to the ITS‐90 is the main part of this paper.
333 citations
TL;DR: In this paper, all significant experimental measurements and many theoretical calculations of the spectroscopy and structure of the isotopic lithium hydrides (6LiH, 7LiH and 6LiD) are identified and reviewed.
Abstract: All significant experimental measurements and many theoretical calculations of the spectroscopy and structure of the isotopic lithium hydrides ( 6LiH, 7LiH, 6LiD, 7LiD) are identified and reviewed. Published molecular constant determinations from conventional and laser spectroscopy are evaluated; recommended spectroscopic constants for the X 1Σ+, A 1Σ+, and B 1Π states are tabulated. Potential energy curves (RKR, IPA, and hybrid) for the X 1Σ+, A 1Σ+, and B 1Π states are evaluated and recommended curves are tabulated. Dissociation energy estimates are evaluated and recommended D0 and De values tabulated for X 1Σ+, A 1Σ+, and B 1Π states. Accurate electronic structure calculations (Hartree Fock or better) on this ‘‘workbench of theoretical chemistry’’ are listed and described briefly; all excited electronic states considered are included. Experimental and theoretical radiative and dipole properties are noted and discussed. Adiabatic corrections to the Born–Oppenheimer approximation are also reviewe...
146 citations
TL;DR: In this paper, a second-order group additivity method has been developed for the estimation of the heat capacity of liquid hydrocarbons as a function of temperature in the range from the melting temperature to the normal boiling temperature.
Abstract: A second‐order group additivity method has been developed for the estimation of the heat capacity of liquid hydrocarbons as a function of temperature in the range from the melting temperature to the normal boiling temperature. The temperature dependence of group contributions and structural corrections has been represented by a polynomial expression. The adjustable parameters in the polynomials have been calculated using a weighted least squares minimization procedure. Recommended heat capacities from a large compilation of critically evaluated data that contains over 1300 organic liquids served as a database both for the development and testing of the method.
90 citations
TL;DR: In this paper, a second-order group additivity method was developed for the estimation of the heat capacity of liquid organic compounds containing carbon, hydrogen, halogens, nitrogen, oxygen, and sulfur.
Abstract: A second‐order group additivity method has been developed for the estimation of the heat capacity of liquid organic compounds containing carbon, hydrogen, halogens, nitrogen, oxygen, and sulfur. The method permits the estimation of the heat capacity as a function of temperature in the range from the melting temperature to the normal boiling temperature. Group contributions and structural corrections have been made temperature dependent by the use of a polynomial expression. The adjustable parameters in the polynomials have been calculated using a weighted least squares minimization procedure. This work has drawn information for both the development and testing of the method from a large compilation of critically evaluated heat capacity data for over 1300 organic liquids.
88 citations
TL;DR: In this article, equilibrium constants and enthalpy changes for reactions catalyzed by oxidoreductases have been compiled for each reaction and an evaluation of it has been given, sometimes commentary on the data and on any corrections which have been applied to it.
Abstract: Equilibrium constants and enthalpy changes for reactions catalyzed by oxidoreductases have been compiled For each reaction the following information is given: the reference for the data; the reaction studied; the name of the enzyme used and its Enzyme Commission number; the method of measurement; the conditions of measurement (temperature, pH, ionic strength, and the buffer(s) and cofactor(s) used); the data and an evaluation of it; and, sometimes, commentary on the data and on any corrections which have been applied to it The thermodynamic conventions pertinent to the tabulation of equilibrium data are discussed A distinction is made between those thermodynamic quantities which pertain to the overall biochemical reaction and those which pertain to a reference reaction that involves specific species The data from 205 references have been examined and evaluated Chemical Abstract Service Registry Numbers have been assigned to the substances involved in these various reactions There is a cross referenc
65 citations
TL;DR: In this paper, the spectral data of the atom and all positive ions of sulfur (Z = 16) and their classifications have been compiled for the spectra of the atoms.
Abstract: Wavelengths and their classifications have been compiled for the spectra of the atom and all positive ions of sulfur (Z=16). The selections of data are based on the compilations of energy levels by Martin, Zalubas, and Musgrove in 1990, with some updating from the more recent literature. Wavelengths (or wavenumbers) calculated from the differences of the energy levels are given along with the observed values for all classified lines; these calculated wavelengths should in general be more accurate than the observed values wherever the two values differ significantly. Calculated wavelengths are also given for a number of lines that have not yet been observed, including some important forbidden transitions. The most complete data are given in separate tables for the different spectra. No limitation has been imposed on the wavelength range of the classified lines, except for the omission of x‐ray transitions in the neutral atom. Two finding lists are also included, one for S I through S III and the other for S IV through S XVI.
56 citations
TL;DR: In this article, the energy levels of germanium have been compiled for all stages of ionization for which experimental data are available, and the ionization energy, either experimental when available or theoretical, is included for the neutral atom and each ion.
Abstract: Atomic energy levels of germanium have been compiled for all stages of ionization for which experimental data are available. No data have yet been published for Ge VIII through Ge XIII and Ge XXXII. Very accurate calculated values are compiled for Ge XXXI and XXXII. Experimental g‐factors and leading percentages from calculated eigenvectors of levels are given. A value for the ionization energy, either experimental when available or theoretical, is included for the neutral atom and each ion. §
TL;DR: In this paper, a model for the thermodynamic properties of the aqueous mixture of carbon dioxide, up to 30 mol% composition, in a large range of temperatures (400-1000 K) and pressures (0-100 MPa) around the critical point of water is presented.
Abstract: A model is presented for the thermodynamic properties of the aqueous mixture of carbon dioxide, up to 30 mol% composition, in a large range of temperatures (400–1000 K) and pressures (0–100 MPa) around the critical point of water. The model for the Helmholtz free energy of the mixture is based on the principle of generalized corresponding states, with the NBS/NRC Steam Tables as the reference state for pure water. Input to the model are data for the critical line of the mixture, apparent molar volume and pVTx data in supercritical water, phase boundaries, excess enthalpies and mixture second virial coefficient data. Comparisons are presented with those data, with Henry’s constants and with other formulations available for this system. Phase boundaries and tabulated values of molar volumes, enthalpies, and fugacities are presented along 35 isobars from 0.05 to 100 MPa, for four compositions, x=0.05, 0.10, 0.20, and 0.30, respectively, at 19 temperatures in the range of 400 to 1000 K. For the same pressures...
TL;DR: In this paper, the thermodynamic properties of the alkaline earth metals in the condensed state have been critically reassessed, and recommended values for all of the relevant properties are given These values are compared with those published in recent reviews by the staff at the Institute for High Temperatures (Moscow) and the National Bureau of Standards (Washington, DC).
Abstract: The thermodynamic properties of the alkaline earth metals in the condensed state have been critically reassessed, and recommended valued for all of the relevant thermodynamic properties are given These values are compared with those published in recent reviews by the staff at the Institute for High Temperatures (Moscow) and the National Bureau of Standards (Washington, DC), and the reasons for any differences are discussed in detail A direct result of this review is a set of recommendations for experimental studies which should enhance the reliability of the thermodynamic results The properties considered are: temperatures and enthalpies of phase transformation and fusion, heat capacities from 0 K to 2000 K, the Debye temperatures, and electronic heat capacity coefficients at absolute zero temperature
TL;DR: In this article, the thermodynamic properties of mono-olefins with carbon numbers greater than C4 were reviewed and sufficient experimental information was available to allow the calculation of entropies, enthalpies, and Gibbs energies for the ideal gas state (over approximately a 100 K range near 250 K to 400 K) for 14 compounds.
Abstract: The thermodynamic properties of the mono‐olefins with carbon numbers greater than C4 were reviewed. Properties included critical properties, vapor pressures, densities, second virial coefficients, enthalpies of vaporization, heat capacities, and enthalpies of combustion. Enthalpies of formation for the liquid, gas, and ideal‐gas state at 298.15 K were calculated for 47 compounds based on the experimental values. Sufficient experimental information was available to allow the calculation of entropies, enthalpies, and Gibbs energies for the ideal‐gas state (over approximately a 100 K range near 250 K to 400 K) for 14 compounds. Comparisons were made with experimental isomerization equilibria, isomerization enthalpies, and group‐contribution estimates for enthalpies of formation and entropies. ‘‘Gaps’’ in the available data were identified and recommendations for additional experiments are made. Evidence for errors in several of the original experimental results is presented, and revised values are suggested.
TL;DR: In this paper, a complete list of the most accurate measured wavelengths for all classified lines of O'II is presented, which are based mainly on recent extensions of the observations and analysis of this spectrum carried out at the University of Lund, Sweden.
Abstract: We have assembled a complete list of the most accurately measured wavelengths for all classified lines of O II. The data are based mainly on recent extensions of the observations and analysis of this spectrum carried out at the University of Lund, Sweden. We derived new optimal values for the energy levels using a computer code and the observed wavelengths for all classified lines. Relevant astrophysical wavelength measurements, appropriately weighted were included in the level‐optimization calculation. The tabulated data include about 1000 observed lines (376–11 663 A) classified as transitions between 125 odd‐parity and 133 even‐parity levels. In addition to the observed wavelength values, wavelengths calculated from wavenumber differences of the levels are given for all observed lines and for more than 200 predicted lines that have not yet been observed. The calculated wavelengths are generally more accurate than the observed values, the most accurate calculated values (uncertainties 0.0005 to 0.0020 A) being in some cases more accurate than the observed wavelengths by up to an order of magnitude. Vacuum wavelengths are given for all lines, and wavelengths in air are also included for the region above 2000 A. §
TL;DR: In this article, the thermodynamic and thermophysical properties of butanamine, pyrrole, piperiodine, indole, quinoline, isoquinoline, acridine, carbazole, phenanthridine and 9-methylcarbazole have been evaluated.
Abstract: The thermodynamic and thermophysical properties of 1‐ and 2‐butanamine, 2‐methyl‐1‐propanamine, 2‐methyl‐2‐propanamine, pyrrole, 1‐, 2‐ and 3‐methylpyrrole, pyridine, 2‐, 3‐, and 4‐methylpyridine, pyrrolidine, piperiodine, indole, quinoline, isoquinoline, acridine, carbazole, phenanthridine, 1‐ and 2‐naphthalenamine, and 9‐methylcarbazole have been evaluated. Recommended values are given for the following properties: normal boiling, freezing and triple point temperatures, critical constants, thermodynamic properties in the solid and liquid phases, vapor pressure, enthalpy of vaporization, density, second virial coefficients, and enthalpy of combustion. Ideal gas thermodynamic properties have been calculated by statistical mechanical methods.
TL;DR: In this article, a critical evaluation of the thermodynamic properties of six disilicides and one monosilicide that are important in the manufacture of very large scale integrated circuits is presented.
Abstract: A critical evaluation is presented of the thermodynamic properties of six disilicides and one monosilicide that are important in the manufacture of very large scale integrated circuits. Values of the standard molar enthalpies of formation ΔfHm○ at T=298.15 K and p°=0.1 MPa are recommended as follows: WSi2, −(79±5) kJ⋅mol−1; MoSi2, −(137±4) kJ⋅mol−1; TiSi2, −(171±11) kJ⋅mol−1; CoSi2, −(103±15) kJ⋅mol−1; NiSi2, −(88±12) kJ⋅mol−1; TaSi2, −(120±20) kJ⋅mol−1; and PtSi, −(119±7) kJ⋅mol−1. Equations are given for the molar enthalpy increments of some of the silicides along with a few evaluated standard Gibbs free energies of formation. Brief descriptions of methods of synthesis and limited structural information have also been included.
TL;DR: A short review of the line identifications and wavelength measurements for each stage of ionization is given in this article, where Grotrian diagrams are given to provide graphical overviews.
Abstract: Wavelengths, energy levels, ionization energies, line classifications, oscillator strengths, and atomic transition probabilities for Cr v to Cr XXIV are tabulated. A short review of the line identifications and wavelength measurements is given for each stage of ionization. Grotrian diagrams are given to provide graphical overviews. The literature has been surveyed through December 1991. §
TL;DR: In this paper, the authors combined statistical thermodynamic calculations with the results of high-temperature Knudseneffusion studies of the vaporization of Si2Te3 to calculate the thermodynamic properties of SiTe(g) from T→0 to T=2000 K.
Abstract: Statistical‐thermodynamic calculations have been combined with the results of high‐temperature Knudsen‐effusion studies of the vaporization of Si2Te3 to calculate the thermodynamic properties of SiTe(g) from T→0 to T=2000 K. The dissociation enthalpy D○m(SiTe, T→0) is (448±8) kJ⋅mol−1; its value is discussed vis‐a‐vis the other silicon monochalcogenides.