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Deuterium oxide

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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.

Quantity Value Units Method Reference Comment
Deltafgas-249.20kJ/molReviewChase, 1998Data last reviewed in June, 1977
Quantity Value Units Method Reference Comment
gas,1 bar198.34J/mol*KReviewChase, 1998Data last reviewed in June, 1977

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1400.1400. - 6000.
A 28.2551050.44816
B 15.311894.579848
C 5.482086-0.742861
D -3.7443210.046434
E 0.093623-10.48134
F -258.0336-284.0928
G 228.2882235.7776
H -249.2032-249.2032
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1977 Data last reviewed in June, 1977

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

Quantity Value Units Method Reference Comment
Tfus276.97KN/ASteckel and Szapiro, 1963Uncertainty assigned by TRC = 0.03 K; TRC
Tfus276.97KN/ATaylor and Selwood, 1934Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc643.89KN/AAleksandrov, 1986Uncertainty assigned by TRC = 0.2 K; TRC
Tc643.89KN/ASifner, 1985Uncertainty assigned by TRC = 0.2 K; TRC
Tc0.KN/ARiesenfeld and Chang, 1935TRC
Quantity Value Units Method Reference Comment
Pc216.71barN/AAleksandrov, 1986Uncertainty assigned by TRC = 0.70 bar; TRC
Pc216.71barN/ASifner, 1985Uncertainty assigned by TRC = 0.15 bar; TRC
Quantity Value Units Method Reference Comment
rhoc17.8mol/lN/AAleksandrov, 1986Uncertainty assigned by TRC = 0.2 mol/l; TRC
rhoc17.8mol/lN/ASifner, 1985Uncertainty assigned by TRC = 0.2 mol/l; TRC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
379. - 573.5.151071700.073-44.013Liu and Lindsay, 1970Coefficents calculated by NIST from author's data.

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 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- + Deuterium cation = Deuterium oxide

By formula: DO- + D+ = D2O

Quantity Value Units Method Reference Comment
Deltar1636.61 ± 0.25kJ/molD-EASchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+; B
Deltar1642.6 ± 0.42kJ/molD-EASchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 «DELTA»Sacid: 23.2; B
Quantity Value Units Method Reference Comment
Deltar1610.2 ± 0.67kJ/molH-TSSchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+; B
Deltar1613.4 ± 0.42kJ/molH-TSSchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 «DELTA»Sacid: 23.2; B

Fluorine anion + Deuterium oxide = (Fluorine anion bullet Deuterium oxide)

By formula: F- + D2O = (F- bullet D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Deltar96.2 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B
Quantity Value Units Method Reference Comment
Deltar74.5 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B,M

DO- + Deuterium oxide = (DO- bullet Deuterium oxide)

By formula: DO- + D2O = (DO- bullet D2O)

Quantity Value Units Method Reference Comment
Deltar112.1 ± 2.9kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Deltar94.1 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Deltar84.1 ± 4.6kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Deltar70.7 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

Chlorine anion + Deuterium oxide = (Chlorine anion bullet Deuterium oxide)

By formula: Cl- + D2O = (Cl- bullet D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Deltar61.50 ± 0.84kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Keesee and Castleman, 19802: HOH..Cl- + DOD <=> DOD..Cl- + HOH, Keq=0.77; B

Hydroxyl anion + Deuterium oxide = (Hydroxyl anion bullet Deuterium oxide)

By formula: HO- + D2O = (HO- bullet D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Deltar112.kJ/molPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M
Quantity Value Units Method Reference Comment
Deltar92.9J/mol*KPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M

(DO- bullet 2Deuterium oxide) + Deuterium oxide = (DO- bullet 3Deuterium oxide)

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

Quantity Value Units Method Reference Comment
Deltar63.2 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Deltar32.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- bullet 3Deuterium oxide) + Deuterium oxide = (DO- bullet 4Deuterium oxide)

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

Quantity Value Units Method Reference Comment
Deltar59.4 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Deltar23.0kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- bullet 4Deuterium oxide) + Deuterium oxide = (DO- bullet 5Deuterium oxide)

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

Quantity Value Units Method Reference Comment
Deltar59.0 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Deltar17.6kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- bullet Deuterium oxide) + Deuterium oxide = (DO- bullet 2Deuterium oxide)

By formula: (DO- bullet D2O) + D2O = (DO- bullet 2D2O)

Quantity Value Units Method Reference Comment
Deltar68.6 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Deltar44.77kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

O- + Deuterium oxide = D2O2-

By formula: O- + D2O = D2O2-

Quantity Value Units Method Reference Comment
Deltar101. ± 7.5kJ/molPDisDeyerl, Clements, et al., 2001gas phase; B

D2O2- + 2Deuterium oxide = D4O3-

By formula: D2O2- + 2D2O = D4O3-

Quantity Value Units Method Reference Comment
Deltar78.2 ± 7.5kJ/molLPESClements, Luong, et al., 2001gas phase; B

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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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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:   C2nu     Symmetry Number sigma = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 Sym str 2671  A 2671.46 gas 2666 gas
a1 2 Bend 1178  A 1178.33 gas
b1 3 Anti str 2788  A 2788.05 gas

Source: Shimanouchi, 1972

Notes

A0~1 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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]

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]

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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