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 | -563.7 | kJ/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 | -582.5 ± 2.5 | kJ/mol | Ccb | Choi and Joncich, 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -601.16 kJ/mol; Pedley's value is off by 4.46kcal/mol; ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 107.6 | 298.15 | Vasilev I.A., 1984 | GT |
| 108.4 | 300. | ||
| 136.1 | 400. | ||
| 160.5 | 500. | ||
| 180.7 | 600. | ||
| 197.4 | 700. | ||
| 211.2 | 800. | ||
| 222.8 | 900. | ||
| 232.5 | 1000. |
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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -613. ± 1. | kJ/mol | Ccb | Vasil'eva, Zhil'tosova, et al., 1972 | ALS |
| ΔfH°liquid | -631.8 ± 2.1 | kJ/mol | Ccb | Choi and Joncich, 1971 | Pedley's value is off by 4.46kcal/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1818. ± 1. | kJ/mol | Ccb | Vasil'eva, Zhil'tosova, et al., 1972 | Corresponding ΔfHºliquid = -613.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -1799.7 ± 2.1 | kJ/mol | Ccb | Choi and Joncich, 1971 | Pedley's value is off by 4.46kcal/mol; Corresponding ΔfHºliquid = -631.83 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 218.6 | J/mol*K | N/A | Vasil'ev, Korkhov, et al., 1976 | DH |
| S°liquid | 219.17 | J/mol*K | N/A | Vasil'ev and Korkhov, 1974 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 175. | 298. | Masood, Pethrick, et al., 1976 | T = 200 to 325 K. Data graphically only. Value estimated from graph.; DH |
| 167.4 | 298.15 | Vasil'ev, Korkhov, et al., 1976 | T = 5 to 415 K.; DH |
| 167.60 | 298.15 | Vasil'ev and Korkhov, 1974 | T = 80 to 310 K. Cp(c) = 2.9899 + 91.0386(T/100) - 35.8262(T/100)2 + 7.2335(T/100)3 J/mol*K (55 to 224.5 K).; DH |
| 184.1 | 323.15 | Peppel, 1958 | DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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: 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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase 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.
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]
Vasil'ev, Korkhov, et al., 1976
Vasil'ev, I.A.; Korkhov, A.D.; Minkin, D.M.; Rabinovich, I.B.; Sheiman, M.S.; Nistratov, V.P.,
Heat capacity and thermodynamic functions for propylene carbonate. Termodin. Org. Soedin., 1976, 21-26. [all data]
Vasil'ev and Korkhov, 1974
Vasil'ev, I.A.; Korkhov, A.D.,
Thermodynamic properties of alkylene carbonates at low temperatures, Tr. Khim. Khim. Tekhnol.,
Gor'kii, 1974, 36, 103-105. [all data]
Masood, Pethrick, et al., 1976
Masood, A.K.M.; Pethrick, R.A.; Swinton, F.L.,
Physicochemical studies of super-cooled liquids. Cyclic carbonates and a-β-unsaturated aldehydes,
J. Chem. Soc. Faraday Trans. I, 1976, 72, 20-28. [all data]
Peppel, 1958
Peppel, W.J.,
Preparation and properties of the alkylene carbonates,
Ind. Eng. Chem., 1958, 50, 767-770. [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, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas 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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