Methanol-D4

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference
87.9298.15Filatov and Afanas'ev, 1992

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 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

CH3O- + Methanol-D4 = C2H4D7O2-

By formula: CH3O- + CD4O = C2H4D7O2-

Quantity Value Units Method Reference Comment
Δr118. ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.
Quantity Value Units Method Reference Comment
Δr86.6 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.

C2H- + Methanol-D4 = C3H2D5-

By formula: C2H- + CD4O = C3H2D5-

Quantity Value Units Method Reference Comment
Δr89.5 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone
Quantity Value Units Method Reference Comment
Δr53.6 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone

CD3O- + Methanol-D4 = C2HD7O2-

By formula: CD3O- + CD4O = C2HD7O2-

Quantity Value Units Method Reference Comment
Δr118. ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone
Quantity Value Units Method Reference Comment
Δr84.5 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone

CD3O- + Deuterium cation = Methanol-D4

By formula: CD3O- + D+ = CD4O

Quantity Value Units Method Reference Comment
Δr1597. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr1570. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

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:
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

IE (eV) Method Reference Comment
11.00PINishimura, Niwa, et al., 1980LLK
10.885 ± 0.002PEMacNeil and Dixon, 1977LLK
10.98EILifshitz, Shapiro, et al., 1969RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CDO+14.88?PINishimura, Niwa, et al., 1980LLK
CD3+14.88ODPINishimura, Niwa, et al., 1980LLK
CD3O+12.71DPINishimura, Niwa, et al., 1980LLK

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 by: John E. Bartmess

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

CD3O- + Methanol-D4 = C2HD7O2-

By formula: CD3O- + CD4O = C2HD7O2-

Quantity Value Units Method Reference Comment
Δr118. ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone
Quantity Value Units Method Reference Comment
Δr84.5 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone

CH3O- + Methanol-D4 = C2H4D7O2-

By formula: CH3O- + CD4O = C2H4D7O2-

Quantity Value Units Method Reference Comment
Δr118. ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.
Quantity Value Units Method Reference Comment
Δr86.6 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.

C2H- + Methanol-D4 = C3H2D5-

By formula: C2H- + CD4O = C3H2D5-

Quantity Value Units Method Reference Comment
Δr89.5 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone
Quantity Value Units Method Reference Comment
Δr53.6 ± 4.2kJ/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone

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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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-6800
NIST MS number 236257

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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

Gas     Symmetry:   Cs     Symmetry Number σ = 1


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

a' 1 OD str 2724  D 2724 S gas
a' 2 CD3 d-str 2260  E 2260 gas SF2 )of 3)
a' 3 CD3 s-str 2080  C 2080 S gas
a' 4 CD3 d-deform 1024  D 1024 W gas
a' 5 CD3 s-deform 1135  C 1135 VS gas
a' 6 OD bend 1060  D 1060 W gas
a' 7 CD3 rock 776  C 776 S gas
a' 8 CO str 983  C 983 VS gas
a 9 CD3 d-str 2228  D 2228 S gas
a 10 CD3 d-deform 1080  C 1080 W gas
a 11 CD3 rock 892  C 892 W gas
a 12 Torsion 196  E CF

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
WWeak
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, Notes

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

Filatov and Afanas'ev, 1992
Filatov, V.A.; Afanas'ev, V.N., Differential heat-flux calorimeter, Izv. Vysshikh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1992, 35(8), 97-100. [all data]

Chabinyc and Brauman, 2000
Chabinyc, M.L.; Brauman, J.I., Unusual ionic hydrogen bonds: Complexes of acetylides and fluoroform, J. Am. Chem. Soc., 2000, 122, 36, 8739-8745, https://doi.org/10.1021/ja000806z . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Nishimura, Niwa, et al., 1980
Nishimura, T.; Niwa, Y.; Tsuchiya, T.; Nozoye, H., Ionic dissociation of methanol studied by photoelectron-photoion coincidence spectroscopy, J. Chem. Phys., 1980, 72, 2222. [all data]

MacNeil and Dixon, 1977
MacNeil, K.A.G.; Dixon, R.N., High-resolution photoelectron spectroscopy of methanol and its deuterated derivatives: Internal rotation in the ground ionic state, J. Electron Spectrosc. Relat. Phenom., 1977, 11, 315. [all data]

Lifshitz, Shapiro, et al., 1969
Lifshitz, C.; Shapiro, M.; Sternberg, R., Isotopic effects on metastable transitions. IV. Isotopic methanols, Israel J. Chem., 1969, 7, 391. [all data]

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


Notes

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References