Methanol-D4
- Formula: CD4O
- Molecular weight: 36.0665
- IUPAC Standard InChI: InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D
- 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. |
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 | SF(ν2 )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
| VS | Very strong |
| S | Strong |
| W | Weak |
| CF | Calculated frequency |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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.
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]
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:
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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