Chemical Properties of 2-Phenylpropenal (CAS 4432-63-7)

InChI

InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2

InChI Key

ZFBRJUBOJXNIQM-UHFFFAOYSA-N

Formula

C9H8O

SMILES

C=C(C=O)c1ccccc1

Molecular Weight¹

132.16

CAS

4432-63-7

Other Names

• Benzeneacetaldehyde, «alpha»-methylene-
• Atropaldehyde
• «alpha»-Phenylacrolein
• 2-phenyl-2-propenal

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4203		Relay (1.0) Calculated Property
ΔfG°	117.08	kJ/mol	Joback Calculated Property
ΔfH°gas	68.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.81	kJ/mol	Joback Calculated Property
ΔvapH°	54.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-1.88		Relay (1.0) Calculated Property
logPoct/wat	1.899		Crippen Calculated Property
McVol	111.180	ml/mol	McGowan Calculated Property
Pc	3763.78	kPa	Joback Calculated Property
Inp	[1147.60; 1161.00]
Inp	1161.00		NIST
Inp	1147.60		NIST
Inp	1147.60		NIST
Inp	1152.00		NIST
Inp	1150.00		NIST
Inp	1161.00		NIST
Ip	[1776.00; 1776.00]
Ip	1776.00		NIST
Ip	1776.00		NIST
Tboil	480.49	K	Relay (1.0) Calculated Property
Tc	729.39	K	Relay (1.0) Calculated Property
Tfus	295.42	K	Relay (1.0) Calculated Property
Vc	0.396	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.40; 327.12]	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			-3.04800e+01
Coefficient B			7.34300e-01
Coefficient C			-5.15200e-04
Coefficient D			1.38500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.40	J/mol×K	273.00	Calculated Property
Cp,gas	170.95	J/mol×K	353.78	Calculated Property
Cp,gas	202.69	J/mol×K	434.56	Calculated Property
Cp,gas	230.06	J/mol×K	515.33	Calculated Property
Cp,gas	253.51	J/mol×K	596.11	Calculated Property
Cp,gas	273.46	J/mol×K	676.89	Calculated Property
Cp,gas	290.36	J/mol×K	757.67	Calculated Property
Cp,gas	304.64	J/mol×K	838.44	Calculated Property
Cp,gas	316.75	J/mol×K	919.22	Calculated Property
Cp,gas	327.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenylpropenal.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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