Cyclopropane
- Formula: C3H6
- Molecular weight: 42.0797
- IUPAC Standard InChI: InChI=1S/C3H6/c1-2-3-1/h1-3H2
- IUPAC Standard InChIKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
- CAS Registry Number: 75-19-4
- 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: Trimethylene; Trimethylene (cyclic); UN 1027; Cyclopropnane
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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:
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 | 39.30 | kJ/mol | Cm | Lacher, Walden, et al., 1950 | Heat of hydrobromination; ALS |
| ΔfH°gas | 53.30 ± 0.59 | kJ/mol | Cm | Knowlton and Rossini, 1949 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -2091.4 ± 0.54 | kJ/mol | Cm | Knowlton and Rossini, 1949 | Corresponding ΔfHºgas = 53.35 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 33.26 | 50. | Dorofeeva O.V., 1986 | Selected S(T) and Cp(T) values are in good agreement with those calculated earlier [ Kobe K.A., 1950]. The agreement with the data of [80KAR/PAM] increases as the temperature increases (up to 2 J/mol*K in Cp(1000 K)).; GT |
| 33.32 | 100. | ||
| 34.56 | 150. | ||
| 38.91 | 200. | ||
| 50.69 | 273.15 | ||
| 55.6 ± 1.0 | 298.15 | ||
| 55.94 | 300. | ||
| 76.05 | 400. | ||
| 93.86 | 500. | ||
| 108.54 | 600. | ||
| 120.68 | 700. | ||
| 130.91 | 800. | ||
| 139.66 | 900. | ||
| 147.21 | 1000. | ||
| 153.75 | 1100. | ||
| 159.43 | 1200. | ||
| 164.38 | 1300. | ||
| 168.69 | 1400. | ||
| 172.45 | 1500. |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.38 | 157.8 | Kistiakowsky G.B., 1940 | Please also see Kistiakowsky G.B., 1940, 2.; GT |
| 42.16 | 220.1 | ||
| 42.55 | 223.7 | ||
| 48.68 | 258.7 | ||
| 50.63 | 272.15 | ||
| 54.66 | 291.4 | ||
| 55.25 | 295.5 | ||
| 56.48 | 300.48 | ||
| 59.29 | 313.9 | ||
| 59.27 | 316.7 | ||
| 60.90 | 325.1 | ||
| 62.17 | 332.8 | ||
| 63.18 | 333.70 | ||
| 64.27 | 338.9 | ||
| 63.26 | 339.6 | ||
| 70.17 | 368.46 |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- GAS (100 mmHg DILUTED TO A TOTAL PRESSURE OF 400 mmHg WITH N2); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
Vibrational and/or electronic energy levels
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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: Takehiko Shimanouchi
Symmetry: D3h Symmetry Number σ = 6
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1' | 1 | CH2 s-str | 3038 | C | ia | 3038 S p | gas | |||
| a1' | 2 | CH2 scis | 1479 | D | ia | 1504 W p | gas | FR(2ν14) | ||
| a1' | 2 | CH2 scis | 1479 | D | ia | 1453 W p | gas | FR(2ν14) | ||
| a1' | 3 | Ring str | 1188 | C | ia | 1188 S p | gas | |||
| a1 | 4 | CH2 twist | 1126 | D | 1126 ia VW | gas | 1133 ia | gas | ||
| a2' | 5 | CH2 wag | 1070 | D | 1075 ia | sln. | ia | OC(ν5+ν10) | ||
| a2 | 6 | CH2 a-str | 3103 | C | 3103 S | gas | ia | |||
| a2 | 7 | CH2 rock | 854 | C | 854 S | gas | ia | |||
| e' | 8 | CH2 s-str | 3025 | C | 3025 VS | gas | 3020 VS p | gas | ||
| e' | 9 | CH2 scis | 1438 | C | 1438 M | gas | 1442 M dp | gas | ||
| e' | 10 | CH2 wag | 1029 | C | 1029 S | gas | 1023 VW | liq. | ||
| e' | 11 | Ring deform | 866 | C | 866 VS | gas | 866 S dp | gas | ||
| e | 12 | CH2 a-str | 3082 | C | ia | 3082 S dp | gas | |||
| e | 13 | CH2 twist | 1188 | C | ia | 1188 M dp | gas | |||
| e | 14 | CH2 rock | 739 | C | ia | 739 W dp | gas | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| ia | Inactive |
| p | Polarized |
| dp | Depolarized |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | BPX-5 | 30. | 356. | Aflalaye, Sternberg, et al., 1995 | 12. m/0.15 mm/0.25 μm, H2 |
| Capillary | BPX-5 | 30. | 357. | Aflalaye, Sternberg, et al., 1995 | 12. m/0.15 mm/0.25 μm, H2 |
| Capillary | CP Sil 5 CB | 20. | 348.8 | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
| Packed | Squalane | 27. | 344. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 49. | 345. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 67. | 346. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 86. | 347. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | SE-30 | 367. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 331. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxanes | 331. | Zenkevich, Chupalov, et al., 1996 | Program: not specified |
| Packed | SE-30 | 351. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 405. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lacher, Walden, et al., 1950
Lacher, J.R.; Walden, C.H.; Lea, K.R.; Park, J.D.,
Vapor phase heats of hydrobromination of cyclopropane and propylene,
J. Am. Chem. Soc., 1950, 72, 331-333. [all data]
Knowlton and Rossini, 1949
Knowlton, J.W.; Rossini, F.D.,
Heats of combustion and formation of cyclopropane,
J. Res. NBS, 1949, 43, 113-115. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
Thermodynamic properties of twenty-one monocyclic hydrocarbons,
J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]
Kobe K.A., 1950
Kobe K.A.,
Thermochemistry for the petrochemical industry. XIV. Some miscellaneous hydrocarbons,
Petrol. Refiner, 1950, 29 (12), 93-96. [all data]
Kistiakowsky G.B., 1940
Kistiakowsky G.B.,
Gaseous heat capacities. II,
J. Chem. Phys., 1940, 8, 610-618. [all data]
Kistiakowsky G.B., 1940, 2
Kistiakowsky G.B.,
The low temperature gaseous heat capacities of certain C3 hydrocarbons,
J. Chem. Phys., 1940, 8, 970-977. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Aflalaye, Sternberg, et al., 1995
Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C.,
Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns,
J. Chromatogr. A, 1995, 708, 2, 283-291, https://doi.org/10.1016/0021-9673(95)00410-O
. [all data]
Do and Raulin, 1992
Do, L.; Raulin, F.,
Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column,
J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R
. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Zenkevich, Chupalov, et al., 1996
Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R.,
Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions,
Zh. Org. Khim. (Rus.), 1996, 32, 11, 1685-1691. [all data]
Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L.,
A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices,
J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8
. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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