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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 8.411 | 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)). |
| 9.756 | 100. | ||
| 11.24 | 150. | ||
| 13.04 | 200. | ||
| 16.01 | 273.15 | ||
| 17.04 | 298.15 | ||
| 17.11 | 300. | ||
| 20.97 | 400. | ||
| 24.218 | 500. | ||
| 26.869 | 600. | ||
| 29.027 | 700. | ||
| 30.81 | 800. | ||
| 32.27 | 900. | ||
| 33.51 | 1000. | ||
| 34.56 | 1100. | ||
| 35.44 | 1200. | ||
| 36.19 | 1300. | ||
| 36.83 | 1400. | ||
| 37.38 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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°liquid | -390.1 | kcal/mol | Ccb | Moureu and Boutaric, 1920 | Corresponding ΔfHºliquid = -28.7 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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
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 (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 7.72 | 265. | A | Stephenson and Malanowski, 1987 | Based on data from 250. - 306. K.; AC |
| 8.01 | 223. | A | Stephenson and Malanowski, 1987 | Based on data from 208. - 326. K. See also Stull, 1947.; AC |
| 7.39 | 314. | N/A | Markovnik, Sachek, et al., 1979 | Based on data from 304. - 325. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 208.7 - 325.7 | 4.11015 | 1167.888 | -41.56 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
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)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Vibrational and/or electronic energy levels, 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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
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 | NIST Mass Spectrometry Data Center, 1990. |
| NIST MS number | 114921 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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: 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, IR Spectrum, Mass spectrum (electron ionization), 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]
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, IR Spectrum, Mass spectrum (electron ionization), 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 ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.