Pentanedioic acid, dimethyl ester
- Formula: C7H12O4
- Molecular weight: 160.1678
- IUPAC Standard InChIKey: XTDYIOOONNVFMA-UHFFFAOYSA-N
- CAS Registry Number: 1119-40-0
- 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: Glutaric acid, dimethyl ester; Dimethyl glutarate; Dimethyl pentanedioate; Methyl glutarate
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°solid | -3612. | kJ/mol | Ccb | Verkade, Coops, et al., 1926 | Heat of combustion at 15°C; Corresponding ΔfHºsolid = -857.7 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔvapH° | 65.7 ± 0.4 | kJ/mol | GS | Verevkin, Kozlova, et al., 2006 | Based on data from 283. to 348. K.; AC |
ΔvapH° | 66.1 | kJ/mol | EB | Vlasov, Granzhan, et al., 1963 | Based on data from 388. to 483. K. See also Verevkin, Kozlova, et al., 2006.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
367.2 | 0.017 | Aldrich Chemical Company Inc., 1990 | BS |
376. to 377. | 0.019 | Frinton Laboratories Inc., 1986 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
54.7 | 381. | A | Stephenson and Malanowski, 1987 | Based on data from 366. to 483. K.; AC |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H6O2+ | 11.6 ± 0.2 | ? | EI | Howe, Williams, et al., 1969 | |
C6H8O3+ | 9.7 ± 0.2 | CH3OH | EI | Howe, Williams, et al., 1969 | |
C6H9O3+ | 11.1 ± 0.3 | CH3O | EI | Howe and Williams, 1968 |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
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. |
---|---|
NIST MS number | 5772 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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.
Verkade, Coops, et al., 1926
Verkade, P.E.; Coops, J.; Hartman, H.,
Calorimetric researches. XIII. Heats of combustion of successive terms of homologous series: Dimethyl esters of the oxalic acid series. A general survey of the oscillation phenomena,
Recl. Trav. Chim. Pays-Bas, 1926, 45, 585-606. [all data]
Verevkin, Kozlova, et al., 2006
Verevkin, Sergey P.; Kozlova, Svetlana A.; Emel'yanenko, Vladimir N.; Nikitin, Eugene D.; Popov, Alexander P.; Krasnykh, Eugen L.,
Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids,
J. Chem. Eng. Data, 2006, 51, 5, 1896-1905, https://doi.org/10.1021/je0602418
. [all data]
Vlasov, Granzhan, et al., 1963
Vlasov, O.N.; Granzhan, V.A.; Savenko, L.M.,
Zh. Prikl. Khim., 1963, 36, 2311. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Frinton Laboratories Inc., 1986
Frinton Laboratories Inc.,
Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [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]
Howe, Williams, et al., 1969
Howe, I.; Williams, D.H.; Kingston, D.G.I.; Tannenbaum, H.P.,
Substituent effects in the mass spectra of some - and -substituted methyl butyrates,
J. Chem. Soc. B, 1969, 439. [all data]
Howe and Williams, 1968
Howe, I.; Williams, D.H.,
Studies in mass spectrometry. XXX. Substituent effects in mass spectrometry. Comparison of charge localization and quasi-equilibrium theories,
J. Am. Chem. Soc., 1968, 90, 5461. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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