Chemical Properties of Benzenepropanal (CAS 104-53-0)

InChI

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

InChI Key

YGCZTXZTJXYWCO-UHFFFAOYSA-N

Formula

C9H10O

SMILES

O=CCCc1ccccc1

Molecular Weight¹

134.18

CAS

104-53-0

Other Names

• 3-Phenyl-1-propanal
• 3-Phenylpropan-1-al
• 3-Phenylpropanal
• 3-Phenylpropionaldehyde
• 3-Phenylpropylaldehyde
• Benzylacetaldehyde
• Dihydrocinnamaldehyde
• Hydrocinnamaldehyde
• Hydrocinnamic aldehyde
• NSC 9271
• Propionaidehyde, 3-phenyl-
• phenyl propionaldehyde
• «beta»-Phenylpropionaldehyde

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4338		Relay (1.0) Calculated Property
ΔfG°	37.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-50.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.40	kJ/mol	Joback Calculated Property
ΔvapH°	55.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-1.20		Relay (1.0) Calculated Property
logPoct/wat	1.818		Crippen Calculated Property
McVol	115.480	ml/mol	McGowan Calculated Property
Pc	3555.77	kPa	Joback Calculated Property
Inp	[1109.00; 1180.00]
Inp	1132.00		NIST
Inp	1146.00		NIST
Inp	1162.00		NIST
Inp	1128.00		NIST
Inp	1123.00		NIST
Inp	1162.00		NIST
Inp	1123.00		NIST
Inp	1133.00		NIST
Inp	1163.00		NIST
Inp	1178.00		NIST
Inp	1178.00		NIST
Inp	1122.00		NIST
Inp	1160.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1180.00		NIST
Inp	1160.00		NIST
Inp	1139.00		NIST
Inp	1146.00		NIST
Inp	1109.00		NIST
Inp	1128.00		NIST
Ip	[1723.00; 1809.00]
Ip	1809.00		NIST
Ip	1793.00		NIST
Ip	1745.00		NIST
Ip	1745.00		NIST
Ip	1783.00		NIST
Ip	1761.00		NIST
Ip	1723.00		NIST
Ip	1783.00		NIST
Ip	1793.00		NIST
Ip	1723.00		NIST
Ip	1809.00		NIST
Ip	1783.00		NIST
Tboil	487.78	K	Relay (1.0) Calculated Property
Tc	712.12	K	Relay (1.0) Calculated Property
Tfus	231.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.413	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[370.70; 377.70]	K	[1.60; 1.70]
Tboilr	370.70	K	1.60	NIST
Tboilr	377.70	K	1.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.06; 355.90]	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			-2.77980e+01
Coefficient B			7.54400e-01
Coefficient C			-4.90000e-04
Coefficient D			1.19300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.06	J/mol×K	273.00	Calculated Property
Cp,gas	183.05	J/mol×K	353.78	Calculated Property
Cp,gas	217.29	J/mol×K	434.56	Calculated Property
Cp,gas	247.17	J/mol×K	515.33	Calculated Property
Cp,gas	273.06	J/mol×K	596.11	Calculated Property
Cp,gas	295.34	J/mol×K	676.89	Calculated Property
Cp,gas	314.39	J/mol×K	757.67	Calculated Property
Cp,gas	330.58	J/mol×K	838.44	Calculated Property
Cp,gas	344.29	J/mol×K	919.22	Calculated Property
Cp,gas	355.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0065737; 0.0002854]	Pa×s	[231.15; 485.54]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.10118e+01
Coefficient B			1.38393e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			231.15
Temperature range, max.			485.54
η	0.0065737	Pa×s	231.15	Calculated Property
η	0.0034237	Pa×s	259.42	Calculated Property
η	0.0020270	Pa×s	287.68	Calculated Property
η	0.0013181	Pa×s	315.95	Calculated Property
η	0.0009199	Pa×s	344.21	Calculated Property
η	0.0006780	Pa×s	372.48	Calculated Property
η	0.0005217	Pa×s	400.74	Calculated Property
η	0.0004155	Pa×s	429.01	Calculated Property
η	0.0003404	Pa×s	457.27	Calculated Property
η	0.0002854	Pa×s	485.54	Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanal.

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
• Quantitative NMR spectroscopy of binary liquid mixtures (aldehyde + alcohol). Part III: (1-decanal or 3-phenylpropanal or 2-chlorobenzaldehyde) + (methanol or ethanol or 1-propanol)
• Joback Method
• McGowan Method
• NIST Webbook

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