Calcium monohydroxide

• Formula: CaHO
• Molecular weight: 57.085
• IUPAC Standard InChI: InChI=1S/Ca.H2O/h;1H2/q+1;/p-1 Copy

  
• IUPAC Standard InChIKey: KIZFHUJKFSNWKO-UHFFFAOYSA-M Copy
• CAS Registry Number: 12177-67-2
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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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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

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: Marilyn E. Jacox

State:   G

State:   F

State:   E

State:   D

State:   C

State:   B

State:   A

State:   X

Additional references: Jacox, 1994, page 27; Jacox, 1998, page 139; James and Sugden, 1955; Hailey, Jarman, et al., 1991; Ziurys, Barclay, et al., 1992; Scurlock, Fletcher, et al., 1993; Nuccio, Apponi, et al., 1995

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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]

Farber, Srivastava, et al., 1987
Farber, M.; Srivastava, R.D.; Moyer, J.W.; Leeper, J.D., Effusion mass spectrometric determination of thermodynamic properties of the gaseous mono- and di-hydroxides of calcium and KCaO(g), J. Chem. Soc. Faraday Trans. 2, 1987, 83, 3229. [all data]

Murad, 1983
Murad, E., Abstraction reactions of Ca⁺ and Sr⁺ ions, J. Chem. Phys., 1983, 78, 6611. [all data]

Murad, 1981
Murad, E., Thermochemical properties of the gaseous alkaline earth monohydroxides, J. Chem. Phys., 1981, 75, 4080. [all data]

Kelly and Padley, 1970
Kelly, R.; Padley, P.J., Ionization potentials of alkaline-earth monohydroxides, Chem. Commun., 1970, 1606. [all data]

Hailey, Jarman, et al., 1997
Hailey, R.A.; Jarman, C.; Bernath, P.F., Optical--optical double resonance spectroscopy: The G [sup 2]Π state of CaOH and CaOD, J. Chem. Phys., 1997, 107, 2, 669, https://doi.org/10.1063/1.474428 . [all data]

Pereira and Levy, 1996
Pereira, R.; Levy, D.H., Observation and spectroscopy of high-lying states of the CaOH radical: Evidence for a bent, covalent state, J. Chem. Phys., 1996, 105, 22, 9733, https://doi.org/10.1063/1.472844 . [all data]

Dick, Sheridan, et al., 2006
Dick, M.J.; Sheridan, P.M.; Wang, J.-G.; Yu, S.; Bernath, P.F., Optical--optical double resonance spectroscopy of the transition of CaOH, J. Mol. Spectrosc., 2006, 240, 2, 238, https://doi.org/10.1016/j.jms.2006.10.009 . [all data]

Jarman and Bernath, 1992
Jarman, C.N.; Bernath, P.F., High resolution laser spectroscopy of the C 2Δ--X 2Σ+ transition of CaOH and CaOD: Vibronic coupling and the Renner--Teller effect, J. Chem. Phys., 1992, 97, 3, 1711, https://doi.org/10.1063/1.463158 . [all data]

Jakubek and Field, 1993
Jakubek, Z.J.; Field, R.W., Comment on: High resolution laser spectroscopy of the C 2Δ--X 2Σ+ transition of CaOH and CaOD: Vibronic coupling and the Renner--Teller effect, J. Chem. Phys., 1993, 98, 8, 6574, https://doi.org/10.1063/1.464801 . [all data]

Wormsbecher, Trkula, et al., 1983
Wormsbecher, R.F.; Trkula, M.; Martner, C.; Penn, R.E.; Harris, D.O., Chemiluminescent reactions of alkaline-earth metals with water and hydrazine, J. Mol. Spectrosc., 1983, 97, 1, 29, https://doi.org/10.1016/0022-2852(83)90335-1 . [all data]

Bernath and Kinsey-Nielsen, 1984
Bernath, P.F.; Kinsey-Nielsen, S., Dye laser spectroscopy of the B2 Σ+ -X2Σ+ transition of CaOH, Chem. Phys. Lett., 1984, 105, 6, 663, https://doi.org/10.1016/0009-2614(84)85678-X . [all data]

Bernath and Brazier, 1985
Bernath, P.F.; Brazier, C.R., Spectroscopy of CaOH, Astrophys. J., 1985, 288, 373, https://doi.org/10.1086/162800 . [all data]

Steimle, Fletcher, et al., 1992
Steimle, T.C.; Fletcher, D.A.; Jung, K.Y.; Scurlock, C.T., A supersonic molecular beam optical Stark study of CaOH and SrOH, J. Chem. Phys., 1992, 96, 4, 2556, https://doi.org/10.1063/1.462007 . [all data]

Douglas, Hauge, et al., 1984
Douglas, M.A.; Hauge, R.H.; Margrave, J.L., Electronic Matrix Isolation Spectroscopic Studies of the Group IIA Metal---Water Photochemistry, High Temp. Sci., 1984, 17, 201. [all data]

Hilborn, Qingshi, et al., 1983
Hilborn, R.C.; Qingshi, Z.; Harris, D.O., Laser spectroscopy of the A-X transitions of CaOH and CaOD, J. Mol. Spectrosc., 1983, 97, 1, 73, https://doi.org/10.1016/0022-2852(83)90338-7 . [all data]

Coxon, Li, et al., 1991
Coxon, J.A.; Li, M.; Presunka, P.I., Laser fluorescence excitation spectroscopy of CaOH and CaOD: The A2Π-X2Σ+ (100)-(000) band system and the (100)-(020) Fermi resonance, J. Mol. Spectrosc., 1991, 150, 1, 33, https://doi.org/10.1016/0022-2852(91)90191-C . [all data]

Li and Coxon, 1992
Li, M.; Coxon, J.A., Laser spectroscopy of the CaOH A 2Π--X 2Σ+ (020)--(000) band: Deperturbation of the Fermi resonance, Renner--Teller, and spin--orbit interactions, J. Chem. Phys., 1992, 97, 12, 8961, https://doi.org/10.1063/1.463322 . [all data]

Coxon, Li, et al., 1994
Coxon, J.A.; Li, M.; Presunka, P.I., Laser Spectroscopy of the (010)2Σ(+), 2Σ(-)-(000)2Σ+ Parallel Bands in the Ã2Π-X2Σ+ System of CaOH, J. Mol. Spectrosc., 1994, 164, 1, 118, https://doi.org/10.1006/jmsp.1994.1060 . [all data]

Li and Coxon, 1994
Li, M.; Coxon, J.A., High-resolution spectroscopy of the (000)--(000) band of the CaOD radical, Can. J. Phys., 1994, 72, 11-12, 1200, https://doi.org/10.1139/p94-154 . [all data]

Li and Coxon, 1996
Li, M.; Coxon, J.A., Dye laser excitation studies of the A 2Π(100)/(020)--X 2Σ+(020)/(000) bands of CaOD: Analysis of the A 2Π(100)«tilde»(020) Fermi resonance, J. Chem. Phys., 1996, 104, 13, 4961, https://doi.org/10.1063/1.471762 . [all data]

Li and Coxon, 1995
Li, M.; Coxon, J.A., High-resolution analysis of the fundamental bending vibrations in the A 2Π and X 2Σ+ states of CaOH and CaOD: Deperturbation of Renner--Teller, spin--orbit and K-type resonance interactions, J. Chem. Phys., 1995, 102, 7, 2663, https://doi.org/10.1063/1.468643 . [all data]

Coxon, Li, et al., 1992
Coxon, J.A.; Li, M.; Presunka, P.I., Investigation of excited vibrational levels in the, Mol. Phys., 1992, 76, 6, 1463, https://doi.org/10.1080/00268979200102231 . [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]

James and Sugden, 1955
James, C.G.; Sugden, T.M., A New Identification of the Flame Spectra of the Alkaline-Earth Metals, Nature, 1955, 175, 4451, 333, https://doi.org/10.1038/175333a0 . [all data]

Hailey, Jarman, et al., 1991
Hailey, R.A.; Jarman, C.N.; Fernando, W.T.M.L.; Bernath, P.F., The transition of CaOD, J. Mol. Spectrosc., 1991, 147, 1, 40, https://doi.org/10.1016/0022-2852(91)90166-8 . [all data]

Ziurys, Barclay, et al., 1992
Ziurys, L.M.; Barclay, W.L., Jr.; Anderson, M.A., The millimeter-wave spectrum of the CaOH radical (X 2 Sigma(+)), Astrophys. J., 1992, 384, L64, https://doi.org/10.1086/186262 . [all data]

Scurlock, Fletcher, et al., 1993
Scurlock, C.T.; Fletcher, D.A.; Steimle, T.C., Hyperfine Structure in the (0,0,0) X2Σ+ State of CaOH Observed by Pump/Probe Microwave-Optical Double Resonance, J. Mol. Spectrosc., 1993, 159, 2, 350, https://doi.org/10.1006/jmsp.1993.1133 . [all data]

Nuccio, Apponi, et al., 1995
Nuccio, B.P.; Apponi, A.J.; Ziurys, L.M., Millimeter-wave rotational spectroscopy of MgOD and CaOD (X 2Σ+), J. Chem. Phys., 1995, 103, 21, 9193, https://doi.org/10.1063/1.470030 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

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