Phenol, 4-bromo-

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
230.~337.Werner, 1884T = 18 to 77°C, mean value for supercooled liquid.

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
192.~300.Werner, 1884T = 13.5 to 51.5°C, mean value.

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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil508.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil511.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus336.KN/AEykman, 1889Uncertainty assigned by TRC = 1. K; TRC
Tfus337.KN/AWerner, 1884, 2Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Δsub83.1 ± 1.6kJ/molCRibeiro da Silva and Lobo Ferreira, 2009AC
Δsub87.3 ± 0.4kJ/molMEParsons, Rochester, et al., 1971Based on data from 260. to 302. K.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
58.8405.AStephenson and Malanowski, 1987Based on data from 390. to 511. K.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
17.6338.2Kuramochi, Maeda, et al., 2004AC
16.57336.Domalski and Hearing, 1996AC
16.573336.Eykman, 1889, 2DH
13.0003367.Werner, 1884DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
49.3336.Eykman, 1889, 2DH
39.3367.Werner, 1884DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
6900.8200.MN/AIt is assumed here that the thermodynamic data in missing citation refers to the units [mol/dm3] and [atm] as standard states.

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

View reactions leading to C6H5BrO+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.52PEBaker, May, et al., 1968Vertical value

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5O+12.17BrEIHowe and Williams, 1969 

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.

Werner, 1884
Werner, E., Recherches sur les phenols bromes, Ann. chim. phys. [6], 1884, 3, 567-574. [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]

Eykman, 1889
Eykman, J.F., Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1889, 4, 497. [all data]

Werner, 1884, 2
Werner, E., Research on Bromo Phenols, Ann. Chim. Phys., 1884, 3, 567. [all data]

Ribeiro da Silva and Lobo Ferreira, 2009
Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C., Gas phase enthalpies of formation of monobromophenols, The Journal of Chemical Thermodynamics, 2009, 41, 10, 1104-1110, https://doi.org/10.1016/j.jct.2009.04.017 . [all data]

Parsons, Rochester, et al., 1971
Parsons, G.H.; Rochester, C.H.; Wood, C.E.C., Effect of 4-substitution on the thermodynamics of hydration of phenol and the phenoxide anion, J. Chem. Soc., B:, 1971, 533, https://doi.org/10.1039/j29710000533 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Kuramochi, Maeda, et al., 2004
Kuramochi, Hidetoshi; Maeda, Kouji; Kawamoto, Katsuya, WATER SOLUBILITY AND PARTITIONING BEHAVIOR OF BROMINATED PHENOLS, Environ Toxicol Chem, 2004, 23, 6, 1386, https://doi.org/10.1897/03-279 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Eykman, 1889, 2
Eykman, J.F., Zur kryoskopischen Molekulargewichtsbestimmung, Z. Physik. Chem., 1889, 4, 497-519. [all data]

Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]


Notes

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