The compendium of phase change enthalpies published in two parts in 2016 is updated to include new fusion, vaporization, and sublimation enthalpies published in the interim and includes some earlier data either previously missed or were unavailable. Also included in this article is an update of recent studies on the phase change enthalpies of polyaromatic hydrocarbons. Group values previously evaluated to adjust for temperature of phase changes are updated for aromatic compounds in view of recent experimental data. The new group parameters have been evaluated on the basis of their consistency in providing appropriate temperature adjustments to phase change enthalpies at T = 298 K as evaluated by a thermochemical cycle. This evaluation provides transition temperatures and about 1000 heats of fusion, 700 heats of vaporization, 500 heats of sublimation, and about 50 other heats of transitions for about 30 polyaromatic hydrocarbons and 1100 other molecules consisting of C1-C57 organic compunds, organometallics, inorganic compounds, and ionic liquids taken from about 900 references.
{"title":"Phase Transition Enthalpy Measurements of Organic Compounds. An Update of Sublimation, Vaporization, and Fusion Enthalpies from 2016 to 2021","authors":"W. Acree, J. Chickos","doi":"10.1063/5.0081916","DOIUrl":"https://doi.org/10.1063/5.0081916","url":null,"abstract":"The compendium of phase change enthalpies published in two parts in 2016 is updated to include new fusion, vaporization, and sublimation enthalpies published in the interim and includes some earlier data either previously missed or were unavailable. Also included in this article is an update of recent studies on the phase change enthalpies of polyaromatic hydrocarbons. Group values previously evaluated to adjust for temperature of phase changes are updated for aromatic compounds in view of recent experimental data. The new group parameters have been evaluated on the basis of their consistency in providing appropriate temperature adjustments to phase change enthalpies at T = 298 K as evaluated by a thermochemical cycle. This evaluation provides transition temperatures and about 1000 heats of fusion, 700 heats of vaporization, 500 heats of sublimation, and about 50 other heats of transitions for about 30 polyaromatic hydrocarbons and 1100 other molecules consisting of C1-C57 organic compunds, organometallics, inorganic compounds, and ionic liquids taken from about 900 references.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49109417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
C. Gaiser, B. Fellmuth, R. Gavioso, M. Kalemci, V. Kytin, T. Nakano, A. Pokhodun, P. Rourke, R. Rusby, F. Sparasci, P. Steur, W. Tew, R. Underwood, Rod White, I. Yang, Jintao Zhang
In 2011, a working group of the Consultative Committee for Thermometry published their best estimates of the differences between the thermodynamic temperature T and its approximation ( T90), the temperature according to the International Temperature Scale of 1990, ITS-90. These consensus estimates, in combination with measurements made in accordance with ITS-90, are an important alternative to primary thermometry for those requiring accurate measurements of thermodynamic temperature. Since 2011, there has been a change in the definition of the kelvin and significant improvements in primary thermometry. This paper updates the ( T − T90) estimates by combining and analyzing the data used for the 2011 estimates and data from more recent primary thermometry. The results of the analysis are presented as a 12th-order polynomial representing the updated consensus values for the differences and a sixth-order polynomial for their uncertainty estimates.
{"title":"2022 Update for the Differences Between Thermodynamic Temperature and ITS-90 Below 335 K","authors":"C. Gaiser, B. Fellmuth, R. Gavioso, M. Kalemci, V. Kytin, T. Nakano, A. Pokhodun, P. Rourke, R. Rusby, F. Sparasci, P. Steur, W. Tew, R. Underwood, Rod White, I. Yang, Jintao Zhang","doi":"10.1063/5.0131026","DOIUrl":"https://doi.org/10.1063/5.0131026","url":null,"abstract":"In 2011, a working group of the Consultative Committee for Thermometry published their best estimates of the differences between the thermodynamic temperature T and its approximation ( T90), the temperature according to the International Temperature Scale of 1990, ITS-90. These consensus estimates, in combination with measurements made in accordance with ITS-90, are an important alternative to primary thermometry for those requiring accurate measurements of thermodynamic temperature. Since 2011, there has been a change in the definition of the kelvin and significant improvements in primary thermometry. This paper updates the ( T − T90) estimates by combining and analyzing the data used for the 2011 estimates and data from more recent primary thermometry. The results of the analysis are presented as a 12th-order polynomial representing the updated consensus values for the differences and a sixth-order polynomial for their uncertainty estimates.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43166116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This Review covers wide-ranging electron ionization (EI) dissociation reactions for various acyclic compounds and their derivatives, such as alcohols, aldehydes, ketones, carboxylic acids, amines, halides, thiols, thiones, esters, thioesters, amides, and more. Common derivatives of monofunctional compounds, such as trialkylsilyl, acyl, perfluoroacyl, oxazoline, and nicotinyl derivatives, are also discussed. The behavior of these under mass spectrometry (MS) conditions is determined, structures and stabilities of product ions are considered, and the ions of diagnostic power in their EI spectra are highlighted. Characteristic dissociation pathways for specific structural elements and their application for spectra/structure correlations are presented. Fundamental approaches for identifying unknowns are given. The advantages and limitations of EI-MS are emphasized. This knowledge is the key for successful applications of the exceptional capabilities of EI-MS for initial structure elucidation and then reliable structure determination of unknowns.
{"title":"Protocol for Structure Determination of Unknowns by EI Mass Spectrometry. I. Diagnostic Ions for Acyclic Compounds with up to One Functional Group","authors":"A. Mikaia","doi":"10.1063/5.0091956","DOIUrl":"https://doi.org/10.1063/5.0091956","url":null,"abstract":"This Review covers wide-ranging electron ionization (EI) dissociation reactions for various acyclic compounds and their derivatives, such as alcohols, aldehydes, ketones, carboxylic acids, amines, halides, thiols, thiones, esters, thioesters, amides, and more. Common derivatives of monofunctional compounds, such as trialkylsilyl, acyl, perfluoroacyl, oxazoline, and nicotinyl derivatives, are also discussed. The behavior of these under mass spectrometry (MS) conditions is determined, structures and stabilities of product ions are considered, and the ions of diagnostic power in their EI spectra are highlighted. Characteristic dissociation pathways for specific structural elements and their application for spectra/structure correlations are presented. Fundamental approaches for identifying unknowns are given. The advantages and limitations of EI-MS are emphasized. This knowledge is the key for successful applications of the exceptional capabilities of EI-MS for initial structure elucidation and then reliable structure determination of unknowns.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48859697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiong Xiao, J. Trusler, Xiaoxian Yang, M. Thol, Saif Z. S. Al Ghafri, D. Rowland, E. May
{"title":"Erratum: “Equation of state for solid benzene valid for temperatures up to 470 K and pressures up to 1800 MPa” [J. Phys. Chem. Ref. Data 50, 043104 (2021)]","authors":"Xiong Xiao, J. Trusler, Xiaoxian Yang, M. Thol, Saif Z. S. Al Ghafri, D. Rowland, E. May","doi":"10.1063/5.0088871","DOIUrl":"https://doi.org/10.1063/5.0088871","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48795732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A new Helmholtz energy equation of state is presented for trans-1-chloro-3,3,3-trifluoroprop-1-ene [R1233zd(E)], which is expressed with temperature and density as independent variables. Experimental data in the range of temperatures from 215 to 444 K and pressures up to 35 MPa form the basis of the new equation. In this range, expected uncertainties ( k = 2) of the new equation of state are 0.07% for vapor pressures at temperatures above the normal boiling point temperature [Formula: see text], 0.2% for vapor pressures at lower temperatures, 0.05% for liquid densities, 0.15% for vapor densities, 0.1% for saturated liquid densities, 0.05% for liquid-phase sound speeds, and 0.08% for vapor-phase sound speeds. The new equation is valid at temperatures from the triple-point temperature (165.75 K) to 450 K and pressures up to 100 MPa with reasonable uncertainties outside the available range of data because it fully extrapolates with correct physical behavior to higher temperatures and pressures as well as to lower temperatures. The equation of state presented here has been recommended as an international standard by the working group presently revising ISO 17584 (Refrigerant Properties).
{"title":"An International Standard Formulation for trans-1-Chloro-3,3,3-trifluoroprop-1-ene [R1233zd(E)] Covering Temperatures from the Triple-Point Temperature to 450 K and Pressures up to 100 MPa","authors":"R. Akasaka, E. Lemmon","doi":"10.1063/5.0083026","DOIUrl":"https://doi.org/10.1063/5.0083026","url":null,"abstract":"A new Helmholtz energy equation of state is presented for trans-1-chloro-3,3,3-trifluoroprop-1-ene [R1233zd(E)], which is expressed with temperature and density as independent variables. Experimental data in the range of temperatures from 215 to 444 K and pressures up to 35 MPa form the basis of the new equation. In this range, expected uncertainties ( k = 2) of the new equation of state are 0.07% for vapor pressures at temperatures above the normal boiling point temperature [Formula: see text], 0.2% for vapor pressures at lower temperatures, 0.05% for liquid densities, 0.15% for vapor densities, 0.1% for saturated liquid densities, 0.05% for liquid-phase sound speeds, and 0.08% for vapor-phase sound speeds. The new equation is valid at temperatures from the triple-point temperature (165.75 K) to 450 K and pressures up to 100 MPa with reasonable uncertainties outside the available range of data because it fully extrapolates with correct physical behavior to higher temperatures and pressures as well as to lower temperatures. The equation of state presented here has been recommended as an international standard by the working group presently revising ISO 17584 (Refrigerant Properties).","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47893222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This Review presents electron affinities of atoms and structures of atomic negative ions. The negative ion properties of many elements in the main groups of the Periodic Table were well known in the late 20th century. However, our knowledge of the atomic negative ions of transitional elements, lanthanides, and actinides was completely lacking or largely rather qualitative at that time. Substantial progress both on experimental and theoretical sides in this subject has happened during the last two decades. New developments in the experimental methods that yield accurate electron affinities are described in this Review. Based on the previous reviews, a survey of the electron affinity toward the completion of the Periodic Table is presented. A set of atomic electron affinities and energy levels of atomic anions is recommended.
{"title":"Electron Affinities of Atoms and Structures of Atomic Negative Ions","authors":"C. Ning, Yuzhu Lu","doi":"10.1063/5.0080243","DOIUrl":"https://doi.org/10.1063/5.0080243","url":null,"abstract":"This Review presents electron affinities of atoms and structures of atomic negative ions. The negative ion properties of many elements in the main groups of the Periodic Table were well known in the late 20th century. However, our knowledge of the atomic negative ions of transitional elements, lanthanides, and actinides was completely lacking or largely rather qualitative at that time. Substantial progress both on experimental and theoretical sides in this subject has happened during the last two decades. New developments in the experimental methods that yield accurate electron affinities are described in this Review. Based on the previous reviews, a survey of the electron affinity toward the completion of the Periodic Table is presented. A set of atomic electron affinities and energy levels of atomic anions is recommended.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48883816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface tension values for 79 esters, including aromatics, polyfunctional, and glycerides, have been compiled from databases, books, and papers in the literature. The data have been carefully screened, and finally, 1517 values were selected. Each fluid dataset has been fitted with the Guggenheim–Katayama correlation with two or four adjustable parameters. Recommended correlations are proposed for each ester, providing mean absolute deviations below 0.50 mN/m for 77 of them, mean absolute percentage deviations below 1.7% for 76 of them, and percentage deviations below 10%, except for four data out of the 59 selected for tricaprylin. The highest deviations found are due to the disagreement between the data obtained from different sources and not to an inadequate mathematical form of the correlation model. These correlations are added to the collection of those previously proposed for different fluids, including common substances, alcohols, refrigerants, organic acids, n-alkanes, and 80 other esters.
{"title":"Recommended Correlations for the Surface Tension of Aromatic, Polyfunctional, and Glyceride Esters","authors":"Á. Mulero, I. Cachadiña, A. Vegas","doi":"10.1063/5.0092546","DOIUrl":"https://doi.org/10.1063/5.0092546","url":null,"abstract":"Surface tension values for 79 esters, including aromatics, polyfunctional, and glycerides, have been compiled from databases, books, and papers in the literature. The data have been carefully screened, and finally, 1517 values were selected. Each fluid dataset has been fitted with the Guggenheim–Katayama correlation with two or four adjustable parameters. Recommended correlations are proposed for each ester, providing mean absolute deviations below 0.50 mN/m for 77 of them, mean absolute percentage deviations below 1.7% for 76 of them, and percentage deviations below 10%, except for four data out of the 59 selected for tricaprylin. The highest deviations found are due to the disagreement between the data obtained from different sources and not to an inadequate mathematical form of the correlation model. These correlations are added to the collection of those previously proposed for different fluids, including common substances, alcohols, refrigerants, organic acids, n-alkanes, and 80 other esters.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48463360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Timothy F. M. Rodgers, Joseph O. Okeme, T. Bidleman
{"title":"Comment on “A Database of Experimentally Derived and Estimated Octanol–Air Partition Ratios (KOA)” [J. Phys. Chem. Ref. Data 50, 043101 (2021)]","authors":"Timothy F. M. Rodgers, Joseph O. Okeme, T. Bidleman","doi":"10.1063/5.0085956","DOIUrl":"https://doi.org/10.1063/5.0085956","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"74 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58563364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Response to Comment on “A Database of Experimentally Derived and Estimated Octanol–Air Partition Ratios (KOA)” [J. Phys. Chem. Ref. Data 51, 026101 (2022)]","authors":"S. Baskaran, Y. Lei, F. Wania","doi":"10.1063/5.0090020","DOIUrl":"https://doi.org/10.1063/5.0090020","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49330457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this work, new thermodynamic models for refrigerant mixtures are provided for the binary pairs R-1234yf/134a, R-1234yf/1234ze(E), and R-134a/1234ze(E) based on new reference measurements of speed of sound, density, and bubble-point pressures. Fitting the very accurate liquid-phase speed of sound and density data reproduces the bubble-point pressures to within close to their uncertainty, yielding deviations in density less than 0.1% and speed of sound deviations less than 1% (and less than 0.1% for R-1234yf/134a). Models are also presented for the binary pairs R-125/1234yf, R-1234ze(E)/227ea, and R-1234yf/152a based solely on bubble-point measurements.
{"title":"Mixture Models for Refrigerants R-1234yf/134a, R-1234yf/1234ze(E), and R-134a/1234ze(E) and Interim Models for R-125/1234yf, R-1234ze(E)/227ea, and R-1234yf/152a","authors":"I. Bell","doi":"10.1063/5.0086060","DOIUrl":"https://doi.org/10.1063/5.0086060","url":null,"abstract":"In this work, new thermodynamic models for refrigerant mixtures are provided for the binary pairs R-1234yf/134a, R-1234yf/1234ze(E), and R-134a/1234ze(E) based on new reference measurements of speed of sound, density, and bubble-point pressures. Fitting the very accurate liquid-phase speed of sound and density data reproduces the bubble-point pressures to within close to their uncertainty, yielding deviations in density less than 0.1% and speed of sound deviations less than 1% (and less than 0.1% for R-1234yf/134a). Models are also presented for the binary pairs R-125/1234yf, R-1234ze(E)/227ea, and R-1234yf/152a based solely on bubble-point measurements.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47411884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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