2-Propenal
- Formula: C3H4O
- Molecular weight: 56.0633
- IUPAC Standard InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
- IUPAC Standard InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
- CAS Registry Number: 107-02-8
- 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: Acrolein; Acrylaldehyde; Acrylic Aldehyde; Allyl aldehyde; Aqualin; NSC 8819; Prop-2-En-1-al; Propenal; 2-Propen-1-one; CH2=CHCHO; Acraldehyde; Acraldehydeacroleina; Acroleine; Acrylaldehyd; Akrolein; Akroleina; Aldehyde acrylique; Aldeide acrilica; Aqualine; Crolean; Ethylene aldehyde; Magnacide H; Propylene aldehyde; Slimicide; Acroleina; Magnacide; Rcra waste number P003; UN 1092; 2-Propenaldehyde; (E)-2-propenal
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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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.19 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Selected values agree with results of statistical calculation [ Compton D.A.C., 1977] within 0.1-1.4 J/mol*K. Thermodynamic functions calculated by [ Anjaneyulu Y., 1988] are larger than selected ones at high temperatures (up to 6.6 J/mol*K in S(1500 K) and 2.8 J/mol*K in Cp(1500 K)). |
| 40.82 | 100. | ||
| 47.03 | 150. | ||
| 54.57 | 200. | ||
| 66.98 | 273.15 | ||
| 71.28 | 298.15 | ||
| 71.59 | 300. | ||
| 87.72 | 400. | ||
| 101.33 | 500. | ||
| 112.42 | 600. | ||
| 121.45 | 700. | ||
| 128.9 | 800. | ||
| 135.0 | 900. | ||
| 140.2 | 1000. | ||
| 144.6 | 1100. | ||
| 148.3 | 1200. | ||
| 151.4 | 1300. | ||
| 154.1 | 1400. | ||
| 156.4 | 1500. |
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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -1632. | kJ/mol | Ccb | Moureu and Boutaric, 1920 | Corresponding ΔfHºliquid = -120. kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 330. ± 30. | K | AVG | N/A | Average of 7 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 185.5 | K | N/A | Timmermans, 1922 | Uncertainty assigned by TRC = 0.4 K; TRC |
| Tfus | 184.65 | K | N/A | Moureu, Boutaric, et al., 1920 | Uncertainty assigned by TRC = 1. K; TRC |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 32.3 | 265. | A | Stephenson and Malanowski, 1987 | Based on data from 250. to 306. K.; AC |
| 33.5 | 223. | A | Stephenson and Malanowski, 1987 | Based on data from 208. to 326. K. See also Stull, 1947.; AC |
| 30.9 | 314. | N/A | Markovnik, Sachek, et al., 1979 | Based on data from 304. to 325. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 208.7 to 325.7 | 4.11586 | 1167.888 | -41.56 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
| k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 8.1 | X | N/A | ||
| 7.4 | 5100. | M | N/A | |
| 8.2 | X | N/A | Value given here as quoted by missing citation. | |
| 10. | 3800. | X | N/A |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- 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
- SOLUTION (10% IN CCl4 FOR 3800-1333, 10% IN CS2 FOR 1333-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
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
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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. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1990. |
| NIST MS number | 114921 |
UV/Visible 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.
Spectrum
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Additional Data
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| Source | Cottee and Timmons, 1966 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 19941 |
| Instrument | Unicam SP 700 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH2 a-str | 3103 | C | 3103 M | gas | ||||
| a' | 2 | CH(beta) str | 3028 | D | 3028 M | sln. | ||||
| a' | 3 | CH2 s-str | 3000 | D | 3000 M | gas | ||||
| a' | 4 | CH(alpha) str | 2800 | C | 2800 S | gas | ||||
| a' | 5 | CO str | 1724 | C | 1724 VS | gas | ||||
| a' | 6 | C=C str | 1625 | C | 1625 M | gas | ||||
| a' | 7 | CH2 scis | 1420 | C | 1420 S | gas | ||||
| a' | 8 | CH(alpha) ip-bend | 1360 | C | 1360 M | gas | ||||
| a' | 9 | CH(beta) ip-bend | 1275 | C | 1275 W | gas | ||||
| a' | 10 | C-C str | 1158 | C | 1158 S | gas | ||||
| a' | 11 | CH2 rock | 912 | C | 912 S | gas | ||||
| a' | 12 | CCO deform | 564 | C | 564 M | gas | ||||
| a' | 13 | CCC bend | 327 | C | 327 M | gas | ||||
| a | 14 | CH(beta) op-bend | 993 | B | 993 S | gas | ||||
| a | 15 | CH(alpha) op-bend | 980 | E | CF | |||||
| a | 16 | CH2 wag | 959 | B | 959 S | gas | ||||
| a | 17 | CH2 twist | 593 | C | 593 S | gas | ||||
| a | 18 | CC torsion | 157 | C | 157 M | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| CF | Calculated frequency |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Compton D.A.C., 1977
Compton D.A.C.,
Values for the gas-phase thermodynamic functions of conjugated compounds existing as a mixture of conformers,
J. Chem. Soc. Perkin Trans. 2, 1977, 1307-1311. [all data]
Anjaneyulu Y., 1988
Anjaneyulu Y.,
Thermodynamic functions of some acryl derivatives,
J. Indian Chem. Soc., 1988, 65, 400-403. [all data]
Moureu and Boutaric, 1920
Moureu, C.; Boutaric, A.,
Some physico-chemical constants of acrylic acid,
J. Chim. Phys., 1920, 18, 348-352. [all data]
Timmermans, 1922
Timmermans, J.,
Investigation of the Freezing Point of Organic Substances VII,
Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]
Moureu, Boutaric, et al., 1920
Moureu, C.; Boutaric, A.; Dufraisse, C.,
Some Physical Chemical Constants of Acrolein,
J. Chim. Phys. Phys.-Chim. Biol., 1920, 18, 333-47. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Markovnik, Sachek, et al., 1979
Markovnik, V.S.; Sachek, A.I.; Peshchenko, A.D.; Shvaro, O.V.; Andreevskii, D.N.; Olizarevich, N.M.,
Termodin. Org. Soedin., 1979, 107. [all data]
Cottee and Timmons, 1966
Cottee, F.H.; Timmons, C.J.,
UV atlas of organic compounds, 1966, 1, B3/8. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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