Deuterium oxide

• Formula: D₂O
• Molecular weight: 20.0276
• IUPAC Standard InChI: InChI=1S/H2O/h1H2/i/hD2 Copy

  
• IUPAC Standard InChIKey: XLYOFNOQVPJJNP-ZSJDYOACSA-N Copy
• CAS Registry Number: 7789-20-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Species with the same structure:
  • Deuterium oxide
• Isotopologues:
  • Water-t
  • Water-¹⁸O
  • Water-d
  • Water-t₂
  • Water
• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Options:
  • Switch to SI units

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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.

Gas Phase Heat Capacity (Shomate Equation)

C_p° = 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
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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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, Chris Muzny director

Antoine Equation Parameters

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

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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

DO^- +  =

By formula: DO^- + D⁺ = D₂O

 +  = ( • )

By formula: F^- + D₂O = (F^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

DO^- +  = (DO^- • )

By formula: DO^- + D₂O = (DO^- • D₂O)

 +  = ( • )

By formula: Cl^- + D₂O = (Cl^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

 +  = ( • )

By formula: HO^- + D₂O = (HO^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

(DO^- • 2) +  = (DO^- • 3)

By formula: (DO^- • 2D₂O) + D₂O = (DO^- • 3D₂O)

(DO^- • 3) +  = (DO^- • 4)

By formula: (DO^- • 3D₂O) + D₂O = (DO^- • 4D₂O)

(DO^- • 4) +  = (DO^- • 5)

By formula: (DO^- • 4D₂O) + D₂O = (DO^- • 5D₂O)

(DO^- • ) +  = (DO^- • 2)

By formula: (DO^- • D₂O) + D₂O = (DO^- • 2D₂O)

O^- +  = D₂O₂^-

By formula: O^- + D₂O = D₂O₂^-

D₂O₂^- + 2 = D₄O₃^-

By formula: D₂O₂^- + 2D₂O = D₄O₃^-

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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

Ion clustering 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: Cl^- + D₂O = (Cl^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

DO^- +  = (DO^- • )

By formula: DO^- + D₂O = (DO^- • D₂O)

(DO^- • ) +  = (DO^- • 2)

By formula: (DO^- • D₂O) + D₂O = (DO^- • 2D₂O)

(DO^- • 2) +  = (DO^- • 3)

By formula: (DO^- • 2D₂O) + D₂O = (DO^- • 3D₂O)

(DO^- • 3) +  = (DO^- • 4)

By formula: (DO^- • 3D₂O) + D₂O = (DO^- • 4D₂O)

(DO^- • 4) +  = (DO^- • 5)

By formula: (DO^- • 4D₂O) + D₂O = (DO^- • 5D₂O)

D₂O₂^- + 2 = D₄O₃^-

By formula: D₂O₂^- + 2D₂O = D₄O₃^-

 +  = ( • )

By formula: F^- + D₂O = (F^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

 +  = ( • )

By formula: HO^- + D₂O = (HO^- • D₂O)

Bond type: Hydrogen bond (negative ion to hydride)

O^- +  = D₂O₂^-

By formula: O^- + D₂O = D₂O₂^-

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

Gas Phase Spectrum

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Additional Data

Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C_2ν     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Steckel and Szapiro, 1963
Steckel, F.; Szapiro, S., Physical Prop. of Heavy Oxygen Water Part 1. Density and Thermal Expansion, Trans. Faraday Soc., 1963, 59, 331-43. [all data]

Taylor and Selwood, 1934
Taylor, H.S.; Selwood, P.W., Some Properties of Heavy Water, J. Am. Chem. Soc., 1934, 56, 998. [all data]

Aleksandrov, 1986
Aleksandrov, A.A., Critical Parameters of Ordinary and Heavy Water, Teploenergetika, 1986, No. 1, 74. [all data]

Sifner, 1985
Sifner, O., Recommended Values of Critical Parameters of Ordinary and Heavy Water, Chem. Listy, 1985, 79, 199. [all data]

Riesenfeld and Chang, 1935
Riesenfeld, E.H.; Chang, T.L., The Critical Data of Light and Heavy Water and the Density-Temperature Diagrams., Z. Phys. Chem., Abt. B, 1935, 30, 61-8. [all data]

Liu and Lindsay, 1970
Liu, C.-T.; Lindsay, W.T., Jr., Vapor Pressure of D₂O from 106 to 300 ºC, J. Chem. Eng. Data, 1970, 15, 4, 510-513, https://doi.org/10.1021/je60047a015 . [all data]

Schulz, Mead, et al., 1982
Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C., OH- and OD- threshold photodetachment, J. Chem. Phys., 1982, 77, 1153. [all data]

Qian, Song, et al., 2002
Qian, X.M.; Song, Y.; Lau, K.C.; Ng, C.Y.; Liu, J.B.; Chen, W.W.; He, G.Z., A pulsed field ionization photoelectron-photoion coincidence study of the dissociative photoionization process D2O+h nu - OD++D+e(-), Chem. Phys. Lett., 2002, 353, 1-2, 19-26, https://doi.org/10.1016/S0009-2614(01)01442-7 . [all data]

Larson and McMahon, 1988
Larson, J.W.; McMahon, T.B., Equilibrium Isotope Effects on the Hydration of Gas Phase Ions. The Effect of H-Bond Formation on Deuterium Isotopic Fractionation Factors for H₃O+,H₅O₂+,F(HOH)^-, and Cl(HOH)^-, J. Am. Chem. Soc., 1988, 110, 4, 1087, https://doi.org/10.1021/ja00212a015 . [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Meot-ner and Sieck, 1986
Meot-ner, M.; Sieck, L.W., Relative acidities of water and methanol, and the stabilities of the dimer adducts, J. Phys. Chem., 1986, 90, 6687. [all data]

Arshadi and Kebarle, 1970
Arshadi, M.; Kebarle, P., Hydration of OH^- and O₂^- in the Gas Phase. Comparative Solvation of OH^- by Water and the Hydrogen Halides. Effect of Acidity, J. Phys. Chem., 1970, 74, 7, 1483, https://doi.org/10.1021/j100702a015 . [all data]

Keesee and Castleman, 1980
Keesee, R.G.; Castleman, A.W., Jr., Heats of formation of SO₂Cl- and (SO₂)₂Cl-, J. Am. Chem. Soc., 1980, 102, 1446. [all data]

Deyerl, Clements, et al., 2001
Deyerl, H.J.; Clements, T.G.; Luong, A.K.; Continetti, R.E., Transition state dynamics of the OH+OH - O+H2O reaction studied by dissociative photodetachment of H2O2-, J. Chem. Phys., 2001, 115, 15, 6931-6940, https://doi.org/10.1063/1.1404148 . [all data]

Clements, Luong, et al., 2001
Clements, T.G.; Luong, A.K.; Deyerl, H.J.; Continetti, R.E., Dissociative photodetachment studies of O-(H2O)(2), OH- (H2O)(2), and the deuterated isotopomers: Energetics and three- body dissociation dynamics, J. Chem. Phys., 2001, 114, 19, 8436-8444, https://doi.org/10.1063/1.1366332 . [all data]

Reutt, Wang, et al., 1986
Reutt, J.E.; Wang, L.S.; Lee, Y.T.; Shirley, D.A., Molecular beam photoelectron spectroscopy and femtosecond intramolecular dynamics of H₂O⁺ and D₂O⁺, J. Chem. Phys., 1986, 85, 6928. [all data]

Lefaivre and Marmet, 1978
Lefaivre, D.; Marmet, P., Electroionization of D₂O and H₂O and study of fragments H⁺ and OH⁺, Can. J. Phys., 1978, 56, 1549. [all data]

Gurtler, Saile, et al., 1977
Gurtler, P.; Saile, V.; Koch, E.E., Rydberg series in the absorption spectra of H₂O and D₂O in the vacuum ultraviolet, Chem. Phys. Lett., 1977, 51, 386. [all data]

Botter and Carlier, 1977
Botter, R.; Carlier, J., Spectre de photoelectrons et calcul des facteurs de Franck-Condon pour H₂O, D₂O, HDO, J. Electron Spectrosc. Relat. Phenom., 1977, 12, 55. [all data]

Dixon, Duxbury, et al., 1976
Dixon, R.N.; Duxbury, G.; Rabalais, J.W.; Asbrink, L., Rovibronic structure in the photoelectron spectra of H₂O, D₂O and HDO, Mol. Phys., 1976, 31, 423. [all data]

Karlsson, Mattson, et al., 1975
Karlsson, L.; Mattson, L.; Jadrny, R.; Albridge, R.G.; Pinchas, S.; Bergmark, T.; Siegbahn, K., Isotopic and vibronic coupling effects in the valence electron spectra of H₂¹⁶O, H₂¹⁸O, and D₂¹⁶O, J. Chem. Phys., 1975, 62, 4745. [all data]

Bergmark, Karlsson, et al., 1974
Bergmark, T.; Karlsson, L.; Jadrny, R.; Mattsson, L.; Albridge, R.G.; Siegbahn, K., Isotopic effects in the electron spectra of H₂¹⁶O, H₂¹⁸O, and D₂¹⁶O, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 85. [all data]

Katayama, Huffman, et al., 1973
Katayama, D.H.; Huffman, R.E.; O'Bryan, C.L., Absorption and photoionization cross sections for H₂O and D₂O in the vacuum ultraviolet, J. Chem. Phys., 1973, 59, 4309. [all data]

Asbrink and Rabalais, 1971
Asbrink, L.; Rabalais, J.W., Comments on the high resolution photoelectron spectrum of H₂O and D₂O, Chem. Phys. Lett., 1971, 12, 182. [all data]

Brundle and Turner, 1968
Brundle, C.R.; Turner, D.W., High resolution molecular photoelectron spectroscopy. II.Water and deuterium oxide, Proc. Roy. Soc. (London), 1968, A307, 27. [all data]

Brehm, 1966
Brehm, B., Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Z. Naturforsch., 1966, 21a, 196. [all data]

Eland, 1974
Eland, J.H.D., Predissociation of triatomic ions studied by photoelectron-photoion coincidence spectroscopy, Adv. Mass Spectrom., 1974, 6, 917. [all data]

Appell and Durup, 1973
Appell, J.; Durup, J., The formation of protons by impact of low energy electrons on water molecules, Int. J. Mass Spectrom. Ion Phys., 1973, 10, 247. [all data]

McCulloh, 1976
McCulloh, K.E., Energetics and mechanisms of fragment ion formation in the photoionization of normal and deuterated water and ammonia, Int. J. Mass Spectrom. Ion Phys., 1976, 21, 333. [all data]

Cottin, 1959
Cottin, M., Etude des ions produits par impact electronique dans la vapeur d'eau, J. Chim. Phys., 1959, 56, 1024. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Pc	Critical pressure
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  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
  ΔrS°	Entropy of reaction at standard conditions
  ρc	Critical density

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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