Diphenyl carbonate

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-74.4 ± 2.1kcal/molCcbCarson, Fine, et al., 1971Hfusion=5.6±0.3

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfsolid-95.93 ± 0.45kcal/molCcbSinke, Hildenbrand, et al., 1958ALS
Quantity Value Units Method Reference Comment
Δcsolid-1468.36 ± 0.45kcal/molCcbSinke, Hildenbrand, et al., 1958Corresponding Δfsolid = -95.88 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar66.539cal/mol*KN/ASinke, Hildenbrand, et al., 1958DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
62.890298.15Sinke, Hildenbrand, et al., 1958T = 15 to 310 K.; DH

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil574.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil579.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Δvap19.3 ± 0.1kcal/molGSVerevkin, Emel'yanenko, et al., 2008Based on data from 355. to 381. K.; AC
Quantity Value Units Method Reference Comment
Δsub22. ± 2.0kcal/molECarson, Fine, et al., 1971, 2See also Pedley and Rylance, 1977.; AC
Δsub21.5 ± 2.0kcal/molVCarson, Fine, et al., 1971Hfusion=5.6±0.3; ALS

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
5.600355.Carson, Fine, et al., 1971, 2AC

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference
9.01 ± 0.05EINatalis and Franklin, 1965

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+12.1 ± 0.1?EINatalis and Franklin, 1965 
C11H9+13.90 ± 0.05?EINatalis and Franklin, 1965 
C11H10+12.4 ± 0.1?EINatalis and Franklin, 1965 
C12H9O+12.51 ± 0.05?EINatalis and Franklin, 1965 
C12H10O+10.78 ± 0.05CO2EINatalis and Franklin, 1965 

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Carson, Fine, et al., 1971
Carson, A.S.; Fine, D.H.; Gray, P.; Laye, P.G., Standard enthalpies of formation of diphenyl oxalate and benzoic anhydride and some related bond dissociation energies, J. Chem. Soc. B, 1971, 1611-1615. [all data]

Sinke, Hildenbrand, et al., 1958
Sinke, G.C.; Hildenbrand, D.L.; McDonald, R.A.; Kramer, W.R.; Stull, D.R., The heat, entropy and free energy of formation of diphenyl carbonate, J. Phys. Chem., 1958, 62, 1461-1462. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Verevkin, Emel'yanenko, et al., 2008
Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Kozlova, Svetlana A., Organic Carbonates: Experiment and ab Initio Calculations for Prediction of Thermochemical Properties, J. Phys. Chem. A, 2008, 112, 42, 10667-10673, https://doi.org/10.1021/jp8024705 . [all data]

Carson, Fine, et al., 1971, 2
Carson, A.S.; Fine, D.H.; Gray, P.; Laye, P.G., Standard enthalpies of formation of diphenyl oxalate and benzoic anhydride and some related bond dissociation energies, J. Chem. Soc., B:, 1971, 1611, https://doi.org/10.1039/j29710001611 . [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., , Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [all data]

Natalis and Franklin, 1965
Natalis, P.; Franklin, J.L., Ionization and dissociation of diphenyl and condensed ring aromatics by electron impact. II. Diphenylcarbonyls and ethers, J. Phys. Chem., 1965, 69, 2943. [all data]


Notes

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