Hydrogen peroxide
- Formula: H2O2
- Molecular weight: 34.0147
- IUPAC Standard InChIKey: MHAJPDPJQMAIIY-UHFFFAOYSA-N
- CAS Registry Number: 7722-84-1
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -32.531 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1960 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 55.676 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1960 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1500. |
---|---|
A | 8.187541 |
B | 13.18940 |
C | -8.402111 |
D | 2.171951 |
E | -0.100898 |
F | -35.82930 |
G | 61.43891 |
H | -32.53021 |
Reference | Chase, 1998 |
Comment | Data last reviewed in December, 1960 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 272.26 | K | N/A | Cuthbertson, Matheson, et al., 1928 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 728. | K | N/A | Nikitin, Pavlov, et al., 1995 | Uncertainty assigned by TRC = 15. K; by extrapolation of obs. Tc for aqueous solns, with pulse heating method to pure H2O2; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 217.12 | atm | N/A | Nikitin, Pavlov, et al., 1995 | Uncertainty assigned by TRC = 19.74 atm; by extrapolation of obs. Pc for aqueous solns. with pulse heating method to pure H2O2; TRC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.6 | 320. | Maass and Hiebert, 1924 | Based on data from 277. to 363. K.; AC |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
82000. | 7400. | M | N/A | |
99000. | 6300. | M | N/A | This value is a correction of the solubility published by missing citation. |
110000. | 7500. | M | N/A | This value was measured at low pH. It is superseded by a later publication of the same group missing citation. |
69000. | 7900. | M | N/A | |
97000. | 6600. | T | N/A | |
71000. | 7300. | Q | N/A | missing citation refer to several references in their list of Henry's law constants but they don't assign them to specific species. |
140000. | M | N/A | Value at T = 293. K. | |
71000. | 7000. | T | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.58 ± 0.04 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 161.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 153.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.62 | PE | Ashmore and Burgess, 1977 | LLK |
10.54 | PE | Brown, 1975 | LLK |
10.92 ± 0.05 | EI | Foner and Hudson, 1962 | RDSH |
11.26 ± 0.05 | EI | Lindeman and Guffy, 1958 | RDSH |
11.7 | PE | Ashmore and Burgess, 1977 | Vertical value; LLK |
11.69 | PE | Osafune and Kimura, 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
OH+ | 15.35 ± 0.10 | OH | EI | Foner and Hudson, 1962 | RDSH |
OH+ | 15.60 ± 0.08 | OH | EI | Lindeman and Guffy, 1958 | RDSH |
HO2+ | 15.36 ± 0.05 | H | EI | Foner and Hudson, 1962, 2 | RDSH |
H2O+ | 14.09 ± 0.10 | O | EI | Foner and Hudson, 1962 | RDSH |
O+ | 17.0 ± 1.0 | H2O | EI | Foner and Hudson, 1962 | RDSH |
O2+ | 15.8 ± 0.5 | H2 | EI | Foner and Hudson, 1962 | RDSH |
De-protonation reactions
HO2- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 376.50 ± 0.50 | kcal/mol | G+TS | Ramond, Blanksby, et al., 2002 | gas phase; versus HCCH; B |
ΔrH° | 375.6 ± 2.1 | kcal/mol | G+TS | Bierbaum, Schmidt, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 369.50 ± 0.40 | kcal/mol | IMRE | Ramond, Blanksby, et al., 2002 | gas phase; versus HCCH; B |
ΔrG° | 368.6 ± 2.0 | kcal/mol | IMRE | Bierbaum, Schmidt, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes
- liquid; Bruker Tensor 37 FTIR
0.48207762, 0.48211176, 0.71088936 cm-1 resolution
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR 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: Marilyn E. Jacox
State: ?
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
Td = 33000 | T | gas | 120 | 410 | Urey, Dawsey, et al., 1929 | ||
Holt, McLane, et al., 1948 | |||||||
Schurgers and Welge, 1968 | |||||||
Lin, Rohatgi, et al., 1978 | |||||||
Kahan, Washenfelder, et al., 2012 | |||||||
State: X
Additional references: Jacox, 1994, page 153; Jacox, 1998, page 229; Jacox, 2003, page 177; Oelfke and Gordy, 1969; Helminger, Bowman, et al., 1981; Bowman, De Lucia, et al., 1981; Hillman, 1982; Pelz, Yamada, et al., 1993; Petkie, Goyette, et al., 1995
Notes
m | Medium |
s | Strong |
vs | Very strong |
T | Tentative assignment or approximate value |
d | Photodissociation threshold |
b | Broad |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Cuthbertson, Matheson, et al., 1928
Cuthbertson, A.C.; Matheson, G.L.; Maass, O.,
The Freezing Point and Density of Pure Hydrogen Peroxide,
J. Am. Chem. Soc., 1928, 50, 1120. [all data]
Nikitin, Pavlov, et al., 1995
Nikitin, E.D.; Pavlov, P.A.; Popov, A.P.; Nikitina, H.E.,
Critical properties of hydrogen peroxide determined from direct measurements,
J. Chem. Thermodyn., 1995, 27, 945-52. [all data]
Maass and Hiebert, 1924
Maass, O.; Hiebert, P.G.,
THE PROPERTIES OF PURE HYDROGEN PEROXIDE. V. VAPOR PRESSURE,
J. Am. Chem. Soc., 1924, 46, 12, 2693-2700, https://doi.org/10.1021/ja01677a012
. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R.,
Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy,
J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]
Brown, 1975
Brown, R.S.,
A photoelectron investigation of the peroxide bond,
Can. J. Chem., 1975, 53, 3439. [all data]
Foner and Hudson, 1962
Foner, S.N.; Hudson, R.L.,
Ionization and dissociation of hydrogen peroxide by electron impact,
J. Chem. Phys., 1962, 36, 2676. [all data]
Lindeman and Guffy, 1958
Lindeman, L.P.; Guffy, J.C.,
Determination of the O-O bond energy in hydrogen peroxide by electron impact,
J. Chem. Phys., 1958, 29, 247. [all data]
Osafune and Kimura, 1974
Osafune, K.; Kimura, K.,
Photoelectron spectroscopic study of hydrogen peroxide,
Chem. Phys. Lett., 1974, 25, 47. [all data]
Foner and Hudson, 1962, 2
Foner, S.N.; Hudson, R.L.,
Mass spectrometry of the HO2 free radical,
J. Chem. Phys., 1962, 36, 2681. [all data]
Ramond, Blanksby, et al., 2002
Ramond, T.M.; Blanksby, S.J.; Kato, S.; Bierbaum, V.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C.; Elliso,
Heat of formation of the hydroperoxyl radical HOO via negative ion studies,
J. Phys. Chem. A, 2002, 106, 42, 9641-9647, https://doi.org/10.1021/jp014614h
. [all data]
Bierbaum, Schmidt, et al., 1981
Bierbaum, V.M.; Schmidt, R.J.; DePuy, C.H.; Mead, R.H.; Schulz, P.A.; Lineberger, W.C.,
Reactions of carbanions with triplet and singlet molecular oxygen,
J. Am. Chem. Soc., 1981, 103, 6262. [all data]
Urey, Dawsey, et al., 1929
Urey, H.C.; Dawsey, L.H.; Rice, F.O.,
None,
J. Am. Chem. Soc., 1929, 51, 5, 1371, https://doi.org/10.1021/ja01380a011
. [all data]
Holt, McLane, et al., 1948
Holt, R.B.; McLane, C.K.; Oldenberg, O.,
Erratum: Ultraviolet Absorption Spectrum of Hydrogen Peroxide,
J. Chem. Phys., 1948, 16, 6, 638, https://doi.org/10.1063/1.1746965
. [all data]
Schurgers and Welge, 1968
Schurgers, M.; Welge, K.H.,
Z. Naturforsch., 1968, 23A, 1508. [all data]
Lin, Rohatgi, et al., 1978
Lin, C.L.; Rohatgi, N.K.; DeMore, W.B.,
Ultraviolet absorption cross sections of hydrogen peroxide,
Geophys. Res. Lett., 1978, 5, 2, 113, https://doi.org/10.1029/GL005i002p00113
. [all data]
Kahan, Washenfelder, et al., 2012
Kahan, T.F.; Washenfelder, R.A.; Vaida, V.; Brown, S.S.,
Cavity-Enhanced Measurements of Hydrogen Peroxide Absorption Cross Sections from 353 to 410 nm,
J. Phys. Chem. A, 2012, 116, 24, 5941, https://doi.org/10.1021/jp2104616
. [all data]
Bain and Giguere, 1955
Bain, O.; Giguere, P.A.,
HYDROGEN PEROXIDE AND ITS ANALOGUES: VI. INFRARED SPECTRA OF H,
Can. J. Chem., 1955, 33, 3, 527, https://doi.org/10.1139/v55-063
. [all data]
Redington, Olson, et al., 1962
Redington, R.L.; Olson, W.B.; Cross, P.C.,
Studies of Hydrogen Peroxide: The Infrared Spectrum and the Internal Rotation Problem,
J. Chem. Phys., 1962, 36, 5, 1311, https://doi.org/10.1063/1.1732733
. [all data]
Giguere and Srinivasan, 1974
Giguere, P.A.; Srinivasan, T.K.K.,
A Raman study of H2O2 and D2O2 vapor,
J. Raman Spectrosc., 1974, 2, 2, 125, https://doi.org/10.1002/jrs.1250020203
. [all data]
Olson, Hunt, et al., 1988
Olson, W.B.; Hunt, R.H.; Young, B.W.; Maki, A.G.; Brault, J.W.,
Rotational constants of the lowest torsional component (0G) of the ground state and lowest torsional component (1G) of the first excited torsional state of hydrogen peroxide,
J. Mol. Spectrosc., 1988, 127, 1, 12, https://doi.org/10.1016/0022-2852(88)90004-5
. [all data]
Raston, Knapp, et al., 2011
Raston, P.L.; Knapp, C.J.; Jager, W.,
Rotovibrational spectroscopy of hydrogen peroxide embedded in superfluid helium nanodroplets,
Phys. Chem. Chem. Phys., 2011, 13, 42, 18789, https://doi.org/10.1039/c1cp21348b
. [all data]
Giguere and Srinivasan, 1975
Giguere, P.A.; Srinivasan, T.K.K.,
Raman study of matrix isolated H2O2 and D2O2,
Chem. Phys. Lett., 1975, 33, 3, 479, https://doi.org/10.1016/0009-2614(75)85756-3
. [all data]
Camy-Peyret, Flaud, et al., 1992
Camy-Peyret, C.; Flaud, J.-M.; Johns, J.W.C.; Noel, M.,
Torsion-vibration interaction in H2O2: First high-resolution observation of ν3,
J. Mol. Spectrosc., 1992, 155, 1, 84, https://doi.org/10.1016/0022-2852(92)90550-8
. [all data]
Hunt, Leacock, et al., 1965
Hunt, R.H.; Leacock, R.A.; Peters, C.W.; Hecht, K.T.,
Internal-Rotation in Hydrogen Peroxide: The Far-Infrared Spectrum and the Determination of the Hindering Potential,
J. Chem. Phys., 1965, 42, 6, 1931, https://doi.org/10.1063/1.1696228
. [all data]
Masset, Lechuga-Fossat, et al., 1988
Masset, F.; Lechuga-Fossat, L.; Flaud, J.-M., et al.,
The far infrared spectrum of H2O2 observed and calculated rotational levels of the torsional states : (n, τ) = (0, 1), (0, 3) and (1, 1),
J. Phys. France, 1988, 49, 11, 1901, https://doi.org/10.1051/jphys:0198800490110190100
. [all data]
Flaud, Camy-Peyret, et al., 1989
Flaud, J.-M.; Camy-Peyret, C.; Johns, J.W.C.; Carli, B.,
The far infrared spectrum of H2O2. First observation of the staggering of the levels and determination of the cis barrier,
J. Chem. Phys., 1989, 91, 3, 1504, https://doi.org/10.1063/1.457110
. [all data]
Lannon, Verderame, et al., 1971
Lannon, J.A.; Verderame, F.D.; Anderson, R.W., Jr.,
Infrared Spectrum of Solid and Matrix-Isolated H2O2 and D2O2,
J. Chem. Phys., 1971, 54, 5, 2212, https://doi.org/10.1063/1.1675155
. [all data]
Catalano and Sanborn, 1963
Catalano, E.; Sanborn, R.H.,
On the Infrared Spectrum of Hydrogen Peroxide Matrix-Isolation Studies of the System H2O2:N2 (II),
J. Chem. Phys., 1963, 38, 9, 2273, https://doi.org/10.1063/1.1733960
. [all data]
Cook, Hunt, et al., 1995
Cook, W.B.; Hunt, R.H.; Shelton, W.N.; Flaherty, F.A.,
Torsion-Rotation Energy Levels, Hindering Potential, and Inertial Parameters of the First Excited Vibrational State of the Antisymmetric O-H Stretch in Hydrogen Peroxide,
J. Mol. Spectrosc., 1995, 171, 1, 91, https://doi.org/10.1006/jmsp.1995.1104
. [all data]
Pettersson, Tuominen, et al., 1997
Pettersson, M.; Tuominen, S.; Rasanen, M.,
IR Spectroscopic Study of H,
J. Phys. Chem. A, 1997, 101, 6, 1166, https://doi.org/10.1021/jp962946u
. [all data]
Hillman, Jennings, et al., 1986
Hillman, J.J.; Jennings, D.E.; Olson, W.B.; Goldman, A.,
High-resolution infrared spectrum of hydrogen peroxide: The ν6 fundamental band,
J. Mol. Spectrosc., 1986, 117, 1, 46, https://doi.org/10.1016/0022-2852(86)90091-3
. [all data]
Klee, Winnewisser, et al., 1999
Klee, S.; Winnewisser, M.; Perrin, A.; Flaud, J.-M.,
Absolute Line Intensities for the ν6Band of H2O2,
J. Mol. Spectrosc., 1999, 195, 1, 154, https://doi.org/10.1006/jmsp.1999.7807
. [all data]
Jacox, 1994
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Jacox, 2003
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement B,
J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629
. [all data]
Oelfke and Gordy, 1969
Oelfke, W.C.; Gordy, W.,
Millimeter-Wave Spectrum of Hydrogen Peroxide,
J. Chem. Phys., 1969, 51, 12, 5336, https://doi.org/10.1063/1.1671954
. [all data]
Helminger, Bowman, et al., 1981
Helminger, P.; Bowman, W.C.; De Lucia, F.C.,
A study of the rotational-torsional spectrum of hydrogen peroxide between 80 and 700 GHz,
J. Mol. Spectrosc., 1981, 85, 1, 120, https://doi.org/10.1016/0022-2852(81)90314-3
. [all data]
Bowman, De Lucia, et al., 1981
Bowman, W.C.; De Lucia, F.C.; Helminger, P.,
The higher K-1 states of hydrogen peroxide,
J. Mol. Spectrosc., 1981, 87, 2, 571, https://doi.org/10.1016/0022-2852(81)90427-6
. [all data]
Hillman, 1982
Hillman, J.J.,
On the submillimeter spectrum of hydrogen peroxide,
J. Mol. Spectrosc., 1982, 95, 1, 236, https://doi.org/10.1016/0022-2852(82)90250-8
. [all data]
Pelz, Yamada, et al., 1993
Pelz, G.; Yamada, K.M.T.; Winnewisser, G.,
Torsional Dependence of the Effective Rotational Constants of H2O2 and H2S2,
J. Mol. Spectrosc., 1993, 159, 2, 507, https://doi.org/10.1006/jmsp.1993.1146
. [all data]
Petkie, Goyette, et al., 1995
Petkie, D.T.; Goyette, T.M.; Holton, J.J.; De Lucia, F.C.; Helminger, P.,
Millimeter/Submillimeter-Wave Spectrum of the First Excited Torsional State in HOOH,
J. Mol. Spectrosc., 1995, 171, 1, 145, https://doi.org/10.1006/jmsp.1995.1108
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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