Diacetin
- Formula: C7H12O5
- Molecular weight: 176.1672
- IUPAC Standard InChI: InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
- IUPAC Standard InChIKey: UXDDRFCJKNROTO-UHFFFAOYSA-N
- CAS Registry Number: 25395-31-7
- 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. - Species with the same structure:
- Other names: Glycerol 1,3-diacetate; Glycerol diacetate; 1,2,3 propanetriol diacetate
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -267.9 ± 1.6 | kcal/mol | Ccb | Tavernier and Lamouroux, 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = -266.14 kcal/mol; Author's hf298_condensed=-269.681 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -800.4 ± 1.6 | kcal/mol | Ccb | Tavernier and Lamouroux, 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = -802.109 kcal/mol; Author's hf298_condensed=-269.681 kcal/mol; Corresponding ΔfHºliquid = -267.85 kcal/mol (simple calculation by NIST; no Washburn corrections) |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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| Owner | SRD/NIST Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | EPA-IR VAPOR PHASE LIBRARY |
| State | gas |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-FFAP | 2299. | Charles, Martin, et al., 2000 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 2. min, 5. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DP-5 | 1230. | Vijayakumar, Duraipandiyan, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 80. C @ 1. min, 4. K/min, 300. C @ 40. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Stabilwax | 2244. | Chinnici, Guerrero, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min) |
References
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tavernier and Lamouroux, 1956
Tavernier, P.; Lamouroux, M.,
Determinations calorimetriques relatives a vingt-six substances organiques,
Mem. Poudres, 1956, 38, 65-88. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Charles, Martin, et al., 2000
Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E.,
Potent aroma compounds of two red wine vinegars,
J. Agric. Food Chem., 2000, 48, 1, 70-77, https://doi.org/10.1021/jf9905424
. [all data]
Vijayakumar, Duraipandiyan, et al., 2012
Vijayakumar, A.; Duraipandiyan, V.; Jeyarai, B.; Agastian, P.; Raj, M.K.; Ignacimunthu, S.,
Phytochemical analysis and in vitro antimicrobial activity of Illicium griffithii Hook f. Thoms extracts,
Asian Pacific J. Tropical Diseases, 2012, 2, 3, 190-199, https://doi.org/10.1016/S2222-1808(12)60045-0
. [all data]
Chinnici, Guerrero, et al., 2009
Chinnici, F.; Guerrero, E.D.; Sonni, F.; Natali, N.; Marin, R.N.; Riponi, C.,
Gas chromatography - mass spectrometry (GC-MS) characterization of volatile compounds in quality vinegars with protected Europian geographical indication,
J. Agric. Food Chem., 2009, 57, 11, 4784-4792, https://doi.org/10.1021/jf804005w
. [all data]
Notes
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- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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