Resorcinol

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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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-68.04 ± 0.29kcal/molCcrSabbah and Buluku, 1991ΔHfusion =15.25±0.52 kJ/mol; ALS
Δfgas-65.7kcal/molCcbDesai, Wilhoit, et al., 1968ALS
Δfgas-63.38kcal/molN/APushin, 1954Value computed using ΔfHsolid° value of -351.2 kj/mol from Pushin, 1954 and ΔsubH° value of 86.0 kj/mol from Sabbah and Buluku, 1991.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.29150.Kudchadker S.A., 1979GT
11.34100.
15.73150.
20.42200.
27.304273.15
29.577298.15
29.742300.
37.928400.
44.422500.
49.410600.
53.286700.
56.381800.
58.920900.
61.0471000.
62.8511100.
64.4001200.
65.7361300.
66.8931400.
67.9041500.

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-88.60 ± 0.26kcal/molCcrSabbah and Buluku, 1991ΔHfusion =15.25±0.52 kJ/mol; ALS
Δfsolid-87.95 ± 0.12kcal/molCcbDesai, Wilhoit, et al., 1968crystal phase; ALS
Δfsolid-83.94kcal/molCcbPushin, 1954Author's hf298_condensed=-85.6 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcsolid-680.66 ± 0.26kcal/molCcrSabbah and Buluku, 1991ΔHfusion =15.25±0.52 kJ/mol; Corresponding Δfsolid = -88.60 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-681.30 ± 0.10kcal/molCcbDesai, Wilhoit, et al., 1968crystal phase; Corresponding Δfsolid = -87.95 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-685.3kcal/molCcbPushin, 1954Author's hf298_condensed=-85.6 kcal/mol; Corresponding Δfsolid = -84.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-683.9kcal/molCcbBarker, 1925Author was aware that data differs from previously reported values; Corresponding Δfsolid = -85.4 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
32.392298.15Bret-Dibat and Lichanot, 1989T = 200 to 500 K. Cp(c) = 126.876 + 0.3316t + 5.6228x10-4t2 + 9.5321x10-6t3 J/mol*K (t/°C). Cp value caluclated from equation.; DH
33.29298.15Ueberreiter and Orthmann, 1950T = 293 to 368 K. Equation only.; DH
36.09323.Satoh and Sogabe, 1941T = 0 to 100°C. Mean value.; DH
31.31298.Andrews, Lynn, et al., 1926T = 22 to 200°C.; DH
31.41297.9Andrews, 1926T = 110 to 344 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:
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil550.KN/ABuckingham and Donaghy, 1982BS
Tboil549.1KN/AKrupatkin and Rozhentsova, 1971Uncertainty assigned by TRC = 0.4 K; TRC
Tboil554.55KN/ALecat, 1943Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus384. ± 5.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple383.54KN/ASabbah and Buluku, 1991, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple382.7KN/AEbisuzaki, Askari, et al., 1987Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple382.8KN/AAndrews, Lynn, et al., 1926, 2Uncertainty assigned by TRC = 0.25 K; obtained from cooling curve in absence of air; TRC
Quantity Value Units Method Reference Comment
Δvap18.7 ± 0.31kcal/molN/AVerevkin and Kozlova, 2008AC
Quantity Value Units Method Reference Comment
Δsub20.55 ± 0.12kcal/molCSabbah and Buluku, 1991ΔHfusion =15.25±0.52 kJ/mol; ALS
Δsub20.6kcal/molN/ASabbah and Buluku, 1991DRB
Δsub20.9 ± 0.1kcal/molCSabbah and Buluku, 1991AC
Δsub22.2kcal/molN/ADesai, Wilhoit, et al., 1968DRB

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
451.20.021Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
17.8434.AStephenson and Malanowski, 1987Based on data from 419. to 550. K.; AC
17.8407.GCStephenson and Malanowski, 1987Based on data from 392. to 463. K. See also Kundel, Lille, et al., 1975.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
424.7 to 549.75.516772687.152-62.164von Terres, Gebert, et al., 1955Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
20.4 ± 0.1334.CSabbah and Buluku, 1991AC
22.1353.GSBender, Bieling, et al., 1983Based on data from 328. to 379. K.; AC
22.3 ± 5.0324. to 335.N/ADesai, Wilhoit, et al., 1968AC
22.3303.N/AHoyer and Peperle, 1958Based on data from 283. to 323. K.; AC
22.8 ± 0.3329.VWolf and Weghofer, 1938ALS

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
4.8996381.N/AViikna, Gambino, et al., 1982DH
4.52382.6N/ABret-Dibat and Lichanot, 1989AC
5.0908382.8N/AAndrews, Lynn, et al., 1926DH
5.09382.9CAndrews, Lynn, et al., 1926AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.9381.Viikna, Gambino, et al., 1982DH
13.3382.8Andrews, Lynn, et al., 1926DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
0.782366.8Bret-Dibat and Lichanot, 1989, 2CAL
11.81382.6

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.3274369.crystaline, IIcrystaline, IEbisuzaki, Askari, et al., 1987, 2DH
4.9928382.7crystaline, IliquidEbisuzaki, Askari, et al., 1987, 2DH
0.2868366.75crystaline, IIcrystaline, IBret-Dibat and Lichanot, 1989DH
4.5172382.55crystaline, IliquidBret-Dibat and Lichanot, 1989DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.887369.crystaline, II, àcrystaline, I, á phase transitionEbisuzaki, Askari, et al., 1987, 2DH
13.05382.7crystaline, I, Fusion of áliquid, resorcinolEbisuzaki, Askari, et al., 1987, 2DH
0.79366.75crystaline, IIcrystaline, IBret-Dibat and Lichanot, 1989DH
14.382.55crystaline, IliquidBret-Dibat and Lichanot, 1989DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

C6H5O2- + Hydrogen cation = Resorcinol

By formula: C6H5O2- + H+ = C6H6O2

Quantity Value Units Method Reference Comment
Δr346.6 ± 2.1kcal/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale
Δr345.2 ± 2.6kcal/molG+TSKebarle and McMahon, 1977gas phase
Quantity Value Units Method Reference Comment
Δr339.8 ± 2.0kcal/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale
Δr338.3 ± 2.0kcal/molIMREKebarle and McMahon, 1977gas phase

Gas phase ion energetics data

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

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:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C6H6O2+ (ion structure unspecified)

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
204.7Bouchoux, Defaye, et al., 2002T = 444-504K; MM

Protonation entropy at 298K

Protonation entropy (cal/mol*K) Reference Comment
-3.6Bouchoux, Defaye, et al., 2002T = 444-504K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.2PEPalmer, Moyes, et al., 1979LLK
8.63PEPalmer, Moyes, et al., 1979Vertical value; LLK

De-protonation reactions

C6H5O2- + Hydrogen cation = Resorcinol

By formula: C6H5O2- + H+ = C6H6O2

Quantity Value Units Method Reference Comment
Δr346.6 ± 2.1kcal/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Δr345.2 ± 2.6kcal/molG+TSKebarle and McMahon, 1977gas phase; B
Quantity Value Units Method Reference Comment
Δr339.8 ± 2.0kcal/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Δr338.3 ± 2.0kcal/molIMREKebarle and McMahon, 1977gas phase; B

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 Japan AIST/NIMC Database- Spectrum MS-NW- 285
NIST MS number 228485

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UV/Visible spectrum

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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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source missing citation
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 8977
Instrument Unicam SP 500
Melting point 111
Boiling point 178(16)

References

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

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

Sabbah and Buluku, 1991
Sabbah, R.; Buluku, E.N.L.E., Thermodynamic study of three isomers of dihydroxybenzene, Can. J. Chem., 1991, 69, 481-488. [all data]

Desai, Wilhoit, et al., 1968
Desai, P.D.; Wilhoit, R.C.; Zwolinski, B.J., Heat of combustion of resorcinol and enthalpies of isomerization of dihydroxybenzenes, J. Chem. Eng. Data, 1968, 13, 334-335. [all data]

Pushin, 1954
Pushin, N.A., Heats of combustion and heats of formation of isomeric organic compounds, Bull. Soc. Chim. Belgrade, 1954, 19, 531-547. [all data]

Kudchadker S.A., 1979
Kudchadker S.A., Ideal gas thermodynamic properties of benzene diols: pyrocatechol, resorcinol, and hydroquinone, Thermochim. Acta, 1979, 30, 319-326. [all data]

Barker, 1925
Barker, M.F., Calorific value and constitution, J. Phys. Chem., 1925, 29, 1345-1363. [all data]

Bret-Dibat and Lichanot, 1989
Bret-Dibat, P.; Lichanot, A., Thermodynamic properties of positional isomers of disubstituted benzene in condensed phase, Thermochim. Acta, 1989, 147(2), 261-271. [all data]

Ueberreiter and Orthmann, 1950
Ueberreiter, K.; Orthmann, H.-J., Specifische Wärme, spezifisches Volumen, Temperatur- und Wärme-leittähigkeit einiger disubstituierter Benzole und polycyclischer Systeme, Z. Natursforsch. 5a, 1950, 101-108. [all data]

Satoh and Sogabe, 1941
Satoh, S.; Sogabe, T., The heat capacities of some organic compounds containing nitrogen and the atomic heat of nitrogen. (3), Sci., Pap. Inst. Phys. Chem. Res. (Tokyo), 1941, 38, 238-245. [all data]

Andrews, Lynn, et al., 1926
Andrews, D.H.; Lynn, G.; Johnston, J., The heat capacities and heat of crystallization of some isomeric aromatic compounds, J. Am. Chem. Soc., 1926, 48, 1274-1287. [all data]

Andrews, 1926
Andrews, D.H., The specific heats of some isomers of the type ortho, meta and para C6H4XY from 110 to 340K, J. Am. Chem. Soc., 1926, 48, 1287-1298. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Krupatkin and Rozhentsova, 1971
Krupatkin, I.L.; Rozhentsova, E.P., Some properties of systems with latent liquid immiscibility, Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 1700. [all data]

Lecat, 1943
Lecat, M., Azeotropes of Ethyl Urethane and other Azeotropes, C. R. Hebd. Seances Acad. Sci., 1943, 217, 273. [all data]

Sabbah and Buluku, 1991, 2
Sabbah, R.; Buluku, E.N.L.E., Thermodynamic stury of the three isomers of dihydroxybenzene, Can. J. Chem., 1991, 69, 481. [all data]

Ebisuzaki, Askari, et al., 1987
Ebisuzaki, Y.; Askari, L.H.; Bryan, A.M., Phase transitions in resorcinol, J. Chem. Phys., 1987, 87, 6659-64. [all data]

Andrews, Lynn, et al., 1926, 2
Andrews, D.H.; Lynn, G.; Johnston, J., The Heat Capacities and Heat of Crystallization of Some Isomeric Aromatic Compounds, J. Am. Chem. Soc., 1926, 48, 1274. [all data]

Verevkin and Kozlova, 2008
Verevkin, Sergey P.; Kozlova, Svetlana A., Di-hydroxybenzenes: Catechol, resorcinol, and hydroquinone, Thermochimica Acta, 2008, 471, 1-2, 33-42, https://doi.org/10.1016/j.tca.2008.02.016 . [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]

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]

Kundel, Lille, et al., 1975
Kundel, H.; Lille, U.; Kaidas, N., Tr. Tallin. Politekh. Inst., 1975, 390, 107. [all data]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Zur Kenntnis der physikalisch-chemischen Grundlagen der Gewinnung und Zerlegung der Phenolfraktionen von Steinkohlenteer und Braunkohlenschwelteer. IV. Mitteilung Die Dampfdrucke von Phenol und Phenolderivaten, Brennst.-Chem., 1955, 36, 272-274. [all data]

Bender, Bieling, et al., 1983
Bender, R.; Bieling, V.; Maurer, G., The vapour pressures of solids: anthracene, hydroquinone, and resorcinol, The Journal of Chemical Thermodynamics, 1983, 15, 6, 585-594, https://doi.org/10.1016/0021-9614(83)90058-7 . [all data]

Hoyer and Peperle, 1958
Hoyer, H.; Peperle, W., Z. Elektrochem., 1958, 62, 61. [all data]

Wolf and Weghofer, 1938
Wolf, K.L.; Weghofer, H., Uber sublimationswarmen, Z. Phys. Chem., 1938, 39, 194-208. [all data]

Viikna, Gambino, et al., 1982
Viikna, A.; Gambino, M.; Pouzard, G.; Bros, J.P., Determination of partial enthalpies of mixing at infinite dilution of orcinol and resorcinol in water, dibutyl ether and diisopropyl ether, Calorim. Anal. Therm., 1982, 13, III. [all data]

Bret-Dibat and Lichanot, 1989, 2
Bret-Dibat, P.; Lichanot, A., Proprietes thermodynamiques des isomeres de position de benzenes disubstitues en phase condensee, Thermochim. Acta, 1989, 147, 2, 261, https://doi.org/10.1016/0040-6031(89)85181-0 . [all data]

Ebisuzaki, Askari, et al., 1987, 2
Ebisuzaki, Y.; Askari, L.H.; Bryan, A.M., Phase transitions in resorcinol, J. Chem. Phys., 1987, 87, 6659-6664. [all data]

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [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]

Bouchoux, Defaye, et al., 2002
Bouchoux, G.; Defaye, D.; McMahon, T.B.; Likholyot, A.; Mo, O.; Yanez, M., Structural and energetic aspects of the protonation of phenol, catechol, resorcinol, and hydroquinone, Chem. Eur. J., 2002, 8, 2900-2909. [all data]

Palmer, Moyes, et al., 1979
Palmer, M.H.; Moyes, W.; Speirs, M.; Ridyard, J.N.A., The electronic structure of substituted benzenes; ab initio calculations and photoelectron spectra for phenol, the methyl- and fluoro-derivatives, and the dihydroxybenzenes, J. Mol. Struct., 1979, 52, 293. [all data]


Notes

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