Propylene Carbonate
- Formula: C4H6O3
- Molecular weight: 102.0886
- IUPAC Standard InChI: InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3
- IUPAC Standard InChIKey: RUOJZAUFBMNUDX-UHFFFAOYSA-N
- CAS Registry Number: 108-32-7
- 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. - Stereoisomers:
- Other names: 1,3-Dioxolan-2-one, 4-methyl-; Carbonic acid, cyclic propylene ester; Cyclic methylethylene carbonate; Cyclic propylene carbonate; Cyclic 1,2-propylene carbonate; Propylene glycol cyclic carbonate; 1-Methylethylene carbonate; 1,2-Propanediol carbonate; 1,2-Propanediol cyclic carbonate; 1,2-Propanediyl carbonate; 1,2-Propylene carbonate; 4-Methyl-1,3-dioxolan-2-one; 1,2-Propylene glycol carbonate; 4-Methyl-1,3-dioxol-2-one; Dipropylene carbonate; 4-Methyldioxalone-2; 4-Methyl-2-oxo-1,3-dioxolane; 1,2-PDC; Propylenester kyseliny uhlicite; Arconate propylene carbonate; PC-HP; Solvenon PC; Texacar PC; Arconate 5000; Carbonic acid cyclic methylethylene ester; Carbonic acid, propylene ester; NSC 11784
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Gas 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -134.7 | kcal/mol | N/A | Vasil'eva, Zhil'tosova, et al., 1972 | Value computed using ΔfHliquid° value of -613.0±1.0 kj/mol from Vasil'eva, Zhil'tosova, et al., 1972 and ΔvapH° value of 49.3 kj/mol from Choi and Joncich, 1971.; DRB |
| ΔfH°gas | -139.22 ± 0.59 | kcal/mol | Ccb | Choi and Joncich, 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -143.68 kcal/mol; Pedley's value is off by 4.46kcal/mol; ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 25.72 | 298.15 | Vasilev I.A., 1984 | GT |
| 25.91 | 300. | ||
| 32.53 | 400. | ||
| 38.36 | 500. | ||
| 43.19 | 600. | ||
| 47.18 | 700. | ||
| 50.48 | 800. | ||
| 53.25 | 900. | ||
| 55.57 | 1000. |
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: 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
+ 2
=
+
By formula: C4H6O3 + 2CH4O = C3H8O2 + C3H6O3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.66 | kcal/mol | Kin | Zhang and Luo, 1991 | liquid phase |
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
View reactions leading to C4H6O3+ (ion structure unspecified)
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H6O3+ | 10.52 | ? | PE | Yokoyama, Jinno, et al., 1974 |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 810 |
| NIST MS number | 227715 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.
Vasil'eva, Zhil'tosova, et al., 1972
Vasil'eva, T.F.; Zhil'tosova, E.N.; Vvedenski, A.A.,
Enthalpies of combustion of alkylene carbonates,
Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 316. [all data]
Choi and Joncich, 1971
Choi, J.K.; Joncich, M.J.,
Heats of combustion, heats of formation and vapor pressures of some organic carbonates. Estimation of carbonate group contribution to heat of formation,
J. Chem. Eng. Data, 1971, 16, 87-90. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Vasilev I.A., 1984
Vasilev I.A.,
Thermodynamic Properties of Oxygen-Containing Organic Compounds. Khimiya, Leningrad, 1984. [all data]
Zhang and Luo, 1991
Zhang, S.; Luo, Y.,
Kinetics and technological conditions for the synthesis of dimethyl carbonate,
Chem. React. Eng. Tech., 1991, 7, 10-19. [all data]
Yokoyama, Jinno, et al., 1974
Yokoyama, Y.; Jinno, M.; Watanabe, I.; Ikeda, S.,
Identification of accidentally degenerate bands in UV photoelectron spectra of ethylene carbonate and propylene carbonate,
J. Electron Spectrosc. Relat. Phenom., 1974, 5, 1095. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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