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 compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

C_p,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/molK. Thermodynamic functions calculated by [ Anjaneyulu Y., 1988] are larger than selected ones at high temperatures (up to 6.6 J/molK 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-1632.	kJ/mol	Ccb	Moureu and Boutaric, 1920	Corresponding Δ_fHº_liquid = -120. kJ/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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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
T_boil	330. ± 30.	K	AVG	N/A	Average of 7 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	185.5	K	N/A	Timmermans, 1922	Uncertainty assigned by TRC = 0.4 K; TRC
T_fus	184.65	K	N/A	Moureu, Boutaric, et al., 1920	Uncertainty assigned by TRC = 1. K; TRC

Enthalpy of vaporization

Δ_vapH (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.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References, Notes

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/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(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Notes

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]

Notes

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Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
T_boil	Boiling point
T_fus	Fusion (melting) point
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_vapH	Enthalpy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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