Methanol-D4
- Formula: CD4O
- Molecular weight: 36.0665
- IUPAC Standard InChIKey: OKKJLVBELUTLKV-MZCSYVLQSA-N
- CAS Registry Number: 811-98-3
- 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. - Isotopologues:
- Other names: Tetradeuteromethanol; CD3OD; (2H4)methanol
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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 (cal/mol*K) | Temperature (K) | Reference |
---|---|---|
21.0 | 298.15 | Filatov 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
By formula: CH3O- + CD4O = C2H4D7O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.7 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
By formula: C2H- + CD4O = C3H2D5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.4 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=11.3 at 350K; dS based on symmetry alone |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12.8 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=11.3 at 350K; dS based on symmetry alone |
By formula: CD3O- + CD4O = C2HD7O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.2 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.2 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
CD3O- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 381.8 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 375.2 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas 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 |
---|---|---|---|
11.00 | PI | Nishimura, Niwa, et al., 1980 | LLK |
10.885 ± 0.002 | PE | MacNeil and Dixon, 1977 | LLK |
10.98 | EI | Lifshitz, Shapiro, et al., 1969 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CDO+ | 14.88 | ? | PI | Nishimura, Niwa, et al., 1980 | LLK |
CD3+ | 14.88 | OD | PI | Nishimura, Niwa, et al., 1980 | LLK |
CD3O+ | 12.71 | D | PI | Nishimura, Niwa, et al., 1980 | LLK |
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
By formula: CD3O- + CD4O = C2HD7O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.2 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.2 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
By formula: CH3O- + CD4O = C2H4D7O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.7 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
By formula: C2H- + CD4O = C3H2D5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.4 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=11.3 at 350K; dS based on symmetry alone |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12.8 ± 1.0 | kcal/mol | IMRE | Chabinyc and Brauman, 2000 | gas 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 |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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