Acetone-D6
- Formula: C3D6O
- Molecular weight: 64.1161
- IUPAC Standard InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
- IUPAC Standard InChIKey: CSCPPACGZOOCGX-WFGJKAKNSA-N
- CAS Registry Number: 666-52-4
- 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: 2-Propanone-1,1,1,3,3,3-D6-; Perdeuteroacetone; (CD3)2CO; Acetone, perdeutero-; (2H6)acetone
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert C. Dunbar
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: Mn+ + C3D6O = (Mn+ • C3D6O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 144. ± 14. | kJ/mol | RAK,EJ | Lin, Chen, et al., 1997 |
+
= (
•
)
By formula: Cr+ + C3D6O = (Cr+ • C3D6O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 156. ± 14. | kJ/mol | RAK | Lin, Chen, et al., 1997 |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, Ion clustering data, References, Notes
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
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Reference | Comment |
|---|---|---|
| 0.002517 ± 0.000087 | Hammer, Diri, et al., 2003 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.695 ± 0.006 | PI | Trott, Blais, et al., 1978 | LLK |
| 9.68 | PE | Brundle, Robin, et al., 1972 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2D3O+ | 10.56 ± 0.02 | CD3 | PI | Trott, Blais, et al., 1978 | LLK |
Ion clustering data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert C. Dunbar
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: Cr+ + C3D6O = (Cr+ • C3D6O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 156. ± 14. | kJ/mol | RAK | Lin, Chen, et al., 1997 |
+
= (
•
)
By formula: Mn+ + C3D6O = (Mn+ • C3D6O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 144. ± 14. | kJ/mol | RAK,EJ | Lin, Chen, et al., 1997 |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lin, Chen, et al., 1997
Lin, C.-Y.; Chen, Q.; Chen, H.; Freiser, B.S.,
Bond Dissociation Energy Determinations for MOC(CH3)2+ and MOC(CD3)2+ (M=Cr, Mn) Using Continuous Ejection and Radiative Association Methods,
Int. J. Mass Spectrom. Ion Proc., 1997, 167/168, 713, https://doi.org/10.1016/S0168-1176(97)00131-6
. [all data]
Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N.,
Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules,
J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959
. [all data]
Trott, Blais, et al., 1978
Trott, W.M.; Blais, N.C.; Walters, E.A.,
Molecular beam photoionization study of acetone and acetone-d6,
J. Chem. Phys., 1978, 69, 3150. [all data]
Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H.,
Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules,
J. Am. Chem. Soc., 1972, 94, 1451. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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