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Benzoic acid, 3-hydroxy-

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-112.1 ± 0.31kcal/molCcrSabbah and Le, 1993ALS
Deltafgas-111.3kcal/molN/AColomina, Jimenez, et al., 1980Value computed using «DELTA»fHsolid° value of -590.5±1.0 kj/mol from Colomina, Jimenez, et al., 1980 and «DELTA»subH° value of 125.0 kj/mol from Sabbah and Le, 1993.; DRB

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
Deltafsolid-142.0 ± 0.26kcal/molCcrSabbah and Le, 1993ALS
Deltafsolid-141.1 ± 0.24kcal/molCcbColomina, Jimenez, et al., 1980ALS
Quantity Value Units Method Reference Comment
Deltacsolid-721.30 ± 0.26kcal/molCcrSabbah and Le, 1993Corresponding «DELTA»fsolid = -142.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-722.18 ± 0.1kcal/molCcbColomina, Jimenez, et al., 1980Corresponding «DELTA»fsolid = -141.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar42.30cal/mol*KN/AParks and Light, 1934Extrapolation below 90 K, 56.48 J/mol*K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
37.60288.4Parks and Light, 1934T = 94 to 288 K. Value is unsmoothed experimental datum.; 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tfus472.KN/AMayer, Howell, et al., 1990Uncertainty assigned by TRC = 1.5 K; TRC
Tfus364.KN/AKuhn and Dury, 1951Uncertainty assigned by TRC = 3. K; TRC
Tfus472.KN/AKing, McWhirter, et al., 1945Uncertainty assigned by TRC = 6. K; TRC
Quantity Value Units Method Reference Comment
Deltasub28.27 ± 0.26kcal/molCPinto, Diogo, et al., 2005AC
Deltasub29.87 ± 0.18kcal/molCSabbah and Le, 1993ALS
Deltasub29.88kcal/molN/ASabbah and Le, 1993DRB
Deltasub29.88 ± 0.18kcal/molN/ASabbah and Le, 1993AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
29.52 ± 0.18363.CSabbah and Le, 1993AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
8.72476.4Pinto, Diogo, et al., 2005AC
6.26475.1Domalski and Hearing, 1996See also Sabbah and Le, 1993.; AC

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:


Reaction 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C7H5O3- + Hydrogen cation = Benzoic acid, 3-hydroxy-

By formula: C7H5O3- + H+ = C7H6O3

Quantity Value Units Method Reference Comment
Deltar338.6 ± 2.1kcal/molG+TSKebarle and McMahon, 1977gas phase
Quantity Value Units Method Reference Comment
Deltar331.6 ± 2.0kcal/molIMREKebarle and McMahon, 1977gas phase

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
NIST MS number 365468

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Sabbah and Le, 1993
Sabbah, R.; Le, T.H.D., Etude thermodynamique des trois isomeres de l'acide bydroxybenzolque, Can. J. Chem., 1993, 71, 1378-1383. [all data]

Colomina, Jimenez, et al., 1980
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C., Thermochemical properties of o-, m- and p-hydroxybenzoic acids, J. Calorim. Anal. Therm., 1980, 11, 1-6. [all data]

Parks and Light, 1934
Parks, G.S.; Light, D.W., Thermal data on organic compounds. XIII. The heat capacities and entropies of n-tetradecane and the hydroxybenzoic acids. The relative free energies of some benzenoid position isomers, J. Am. Chem. Soc., 1934, 56, 1511-1513. [all data]

Mayer, Howell, et al., 1990
Mayer, M.M.; Howell, W.J.; Tomasko, D.L.; Eckert, C.A., Solid-solid Equilibria in the Systems Thianthrene + Phenanthrene, Salicylic Acid + Phenanthrene, and 3-Hydroxybenzoic Acid + Phenanthrene, J. Chem. Eng. Data, 1990, 35, 446. [all data]

Kuhn and Dury, 1951
Kuhn, R.; Dury, K., 6-Acetylsalicylic acid, Chem. Ber., 1951, 84, 848-50. [all data]

King, McWhirter, et al., 1945
King, L.C.; McWhirter, M.; Barton, D.M., Reactions of Acetophenols with Iodine and Pyridine and the Preparation of Hydroxybenzoic Acids, J. Am. Chem. Soc., 1945, 67, 2089-92. [all data]

Pinto, Diogo, et al., 2005
Pinto, Susana S.; Diogo, Hermínio P.; Guedes, Rita C.; Costa Cabral, Benedito J.; Minas da Piedade, Manuel E.; Martinho Simões, José A., Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid, J. Phys. Chem. A, 2005, 109, 42, 9700-9708, https://doi.org/10.1021/jp054220g . [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]

Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References