Chemical Properties of 2-Propenal, 3-phenyl- (CAS 104-55-2)

InChI

InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H

InChI Key

KJPRLNWUNMBNBZ-UHFFFAOYSA-N

Formula

C9H8O

SMILES

O=CC=Cc1ccccc1

Molecular Weight¹

132.16

CAS

104-55-2

Other Names

• (E)-3-phenyl-2-propanal
• 2-Propenaldehyde, 3-phenyl-
• 3-Fenylpropenal
• 3-Phenyl-2-propen-1-al
• 3-Phenyl-2-propenal (cinnamaldehyde)
• 3-Phenylacrylaldehyde
• 3-phenyl-2-propenal
• 3-phenyl-2-propenaldehyde
• 3-phenylacrolein
• 3-phenylpropenal
• Abion CA
• Acrolein, 3-phenyl-
• Aldehyd skoricovy
• Benzylideneacetaldehyde
• Cinnamylaldehyde
• NCI-C56111
• NSC 16935
• Propenaldehyde, 3-phenyl-
• Zimtaldehyde
• cassia aldehyde
• cinnamal
• cinnamaldehyde
• cinnamaldehyde (3-phenyl-2-propenal)
• cinnamic aldehyde
• cinnamyl aldehyde
• phenylacrolein
• trans-3-phenyl-2-propenal

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3747		Relay (1.0) Calculated Property
EA	0.82 ± 0.04	eV	NIST
ΔfG°	118.01	kJ/mol	Joback Calculated Property
ΔfH°gas	28.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.60	kJ/mol	Joback Calculated Property
ΔvapH°	62.40	kJ/mol	NIST
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-1.59		Relay (1.0) Calculated Property
logPoct/wat	1.899		Crippen Calculated Property
McVol	111.180	ml/mol	McGowan Calculated Property
Pc	3786.98	kPa	Joback Calculated Property
Inp	[1222.00; 1303.00]
Inp	1280.00		NIST
Inp	1298.00		NIST
Inp	1266.00		NIST
Inp	1232.00		NIST
Inp	1249.00		NIST
Inp	1259.50		NIST
Inp	1273.00		NIST
Inp	1274.00		NIST
Inp	1278.00		NIST
Inp	1303.00		NIST
Inp	1295.00		NIST
Inp	1296.00		NIST
Inp	1297.00		NIST
Inp	1301.00		NIST
Inp	1300.00		NIST
Inp	1273.00		NIST
Inp	1251.00		NIST
Inp	1231.00		NIST
Inp	1259.00		NIST
Inp	1260.00		NIST
Inp	1235.00		NIST
Inp	1250.00		NIST
Inp	1222.00		NIST
Inp	1223.00		NIST
Inp	1223.00		NIST
Inp	1227.00		NIST
Inp	1252.00		NIST
Inp	1250.00		NIST
Inp	1223.00		NIST
Inp	1266.00		NIST
Inp	1258.00		NIST
Inp	1250.00		NIST
Inp	1231.00		NIST
Inp	1250.00		NIST
Inp	1278.00		NIST
Inp	1301.00		NIST
Inp	1259.00		NIST
Inp	1223.00		NIST
Inp	1280.00		NIST
Inp	1259.50		NIST
Inp	1273.00		NIST
Ip	[1978.00; 2063.00]
Ip	2018.00		NIST
Ip	1996.00		NIST
Ip	1986.00		NIST
Ip	2037.00		NIST
Ip	2039.00		NIST
Ip	2049.00		NIST
Ip	2029.00		NIST
Ip	2031.00		NIST
Ip	2019.00		NIST
Ip	2033.00		NIST
Ip	2034.00		NIST
Ip	2017.00		NIST
Ip	2017.00		NIST
Ip	2043.00		NIST
Ip	1978.00		NIST
Ip	2007.00		NIST
Ip	2007.00		NIST
Ip	2046.00		NIST
Ip	1996.00		NIST
Ip	2013.20		NIST
Ip	2018.00		NIST
Ip	2003.00		NIST
Ip	1996.00		NIST
Ip	Outlier 2063.00		NIST
Ip	1996.00		NIST
Ip	2043.00		NIST
Ip	1996.00		NIST
Tboil	507.04	K	Relay (1.0) Calculated Property
Tc	732.30	K	Relay (1.0) Calculated Property
Tfus	[265.65; 265.70]	K
Tfus	265.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	265.70 ± 0.70	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0022960; 0.0034780]	Pa×s	[298.15; 318.15]
η	0.0034780	Pa×s	298.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0026880	Pa×s	308.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0022960	Pa×s	318.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
ΔvapH	[51.70; 72.70]	kJ/mol	[363.00; 445.00]
ΔvapH	72.70	kJ/mol	363.00	NIST
ΔvapH	58.20	kJ/mol	434.00	NIST
ΔvapH	51.70	kJ/mol	445.00	NIST
Pvap	[10.00; 30.00]	kPa	[442.84; 475.83]
Pvap	10.00	kPa	442.84	Isobaric vapor-liquid equilibrium for binary system of cinnamaldehyde + benzaldehyde at 10, 20 and 30 kPa
Pvap	20.00	kPa	463.15	Isobaric vapor-liquid equilibrium for binary system of cinnamaldehyde + benzaldehyde at 10, 20 and 30 kPa
Pvap	30.00	kPa	475.83	Isobaric vapor-liquid equilibrium for binary system of cinnamaldehyde + benzaldehyde at 10, 20 and 30 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[130.06; 325.32]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.19800e+01
Coefficient B			7.74400e-01
Coefficient C			-5.73800e-04
Coefficient D			1.66700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	130.06	J/mol×K	273.00	Calculated Property
Cp,gas	167.55	J/mol×K	353.78	Calculated Property
Cp,gas	199.86	J/mol×K	434.56	Calculated Property
Cp,gas	227.52	J/mol×K	515.33	Calculated Property
Cp,gas	251.06	J/mol×K	596.11	Calculated Property
Cp,gas	271.00	J/mol×K	676.89	Calculated Property
Cp,gas	287.87	J/mol×K	757.67	Calculated Property
Cp,gas	302.19	J/mol×K	838.44	Calculated Property
Cp,gas	314.50	J/mol×K	919.22	Calculated Property
Cp,gas	325.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.34]	kPa	[349.30; 519.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.71558e+01
Coefficient B			-6.16303e+03
Coefficient C			-2.78160e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			349.30
Temperature range, max.			519.00
Pvap	0.13	kPa	349.30	Calculated Property
Pvap	0.39	kPa	368.16	Calculated Property
Pvap	1.00	kPa	387.01	Calculated Property
Pvap	2.35	kPa	405.87	Calculated Property
Pvap	5.09	kPa	424.72	Calculated Property
Pvap	10.30	kPa	443.58	Calculated Property
Pvap	19.60	kPa	462.43	Calculated Property
Pvap	35.34	kPa	481.29	Calculated Property
Pvap	60.80	kPa	500.14	Calculated Property
Pvap	100.34	kPa	519.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenal, 3-phenyl-.

Mixtures

• 2-Propenal, 3-phenyl- + Benzaldehyde
• 2-Propenal, 3-phenyl- + 2-Propenenitrile

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric vapor-liquid equilibrium for binary system of cinnamaldehyde + benzaldehyde at 10, 20 and 30 kPa
• Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
• Joback Method
• McGowan Method
• NIST Webbook

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