2-Propanone, 1,3-dichloro-
- Formula: C3H4Cl2O
- Molecular weight: 126.969
- IUPAC Standard InChI: InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
- IUPAC Standard InChIKey: SUNMBRGCANLOEG-UHFFFAOYSA-N
- CAS Registry Number: 534-07-6
- 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. - Other names: α,α'-Dichloroacetone; α,γ-Dichloroacetone; s-Dichloroacetone; Bis(chloromethyl) ketone; 1,3-Dichloro-2-propanone; 1,3-Dichloroacetone; sym-Dichloroacetone; UN 2649; NSC 8745
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- Other data available:
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Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 446.6 | K | N/A | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 11.9 | 363. | A | Stephenson and Malanowski, 1987 | Based on data from 348. to 445. K. See also Smith and Thornsberry, 1970.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 348. to 445. | 4.89438 | 1937.489 | -49.092 | Smith and Thornsberry, 1970 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
Go To: Top, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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: C3H4Cl2O + H2O = C3H6Cl2O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 6.8 ± 0.1 | kcal/mol | Eqk | Bell and Sorensen, 1972 | liquid phase; solvent: Dioxane; UV |
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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 10.03 ± 0.02 | PE | Cocksey, Eland, et al., 1971 |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Smith and Thornsberry, 1970
Smith, Edgar Dumont; Thornsberry, Willis L.,
Characterization data for chloroacetone, 1,1-dichloroacetone, and 1,3-dichloroacetone,
J. Chem. Eng. Data, 1970, 15, 2, 296-297, https://doi.org/10.1021/je60045a002
. [all data]
Bell and Sorensen, 1972
Bell, R.P.; Sorensen, P.E.,
Thermodynamic and activation parameters in the reversible hydration of 1,3-dichloroacetone in dioxane,
J. Chem. Soc. Perkin Trans. 2, 1972, 1740-1743. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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