Chemical Properties of 3-Phenyl-1-propanol, acetate (CAS 122-72-5)

InChI

InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

InChI Key

JRJGKUTZNBZHNK-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(=O)OCCCc1ccccc1

Molecular Weight¹

178.23

CAS

122-72-5

Other Names

• Benzenepropyl acetate
• 1-Propanol, 3-phenyl-, acetate
• «gamma»-Phenylpropyl acetate
• (3-Acetoxypropyl)benzene
• Hydrocinnamyl acetate
• 3-Acetoxy-1-phenylpropane
• 3-Phenylpropyl acetate
• Phenylpropyl acetate
• 3-Phenyl-1-propyl acetate
• 1-Acetoxy-3-phenylpropane
• Benzenepropanol, 1-acetate
• Benzenepropanol, acetate
• NSC 404453
• Acetic acid, 3-phenylpropyl ester

• 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 : 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	0.5358		Relay (1.0) Calculated Property
ΔfG°	-156.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-345.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.66	kJ/mol	Joback Calculated Property
ΔvapH°	72.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	2.182		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2662.52	kPa	Joback Calculated Property
Inp	[1335.00; 1388.00]
Inp	1363.00		NIST
Inp	1363.00		NIST
Inp	1388.00		NIST
Inp	1341.00		NIST
Inp	1345.00		NIST
Inp	1345.00		NIST
Inp	1370.00		NIST
Inp	1357.00		NIST
Inp	1373.00		NIST
Inp	1382.00		NIST
Inp	1335.00		NIST
Inp	1380.00		NIST
Inp	1380.00		NIST
Inp	1347.00		NIST
Inp	1359.00		NIST
Inp	1365.00		NIST
Inp	1373.00		NIST
Inp	1378.00		NIST
Inp	1374.00		NIST
Inp	1368.00		NIST
Inp	1373.00		NIST
Inp	1364.00		NIST
Inp	1347.00		NIST
Inp	1335.00		NIST
Inp	1365.00		NIST
Inp	1388.00		NIST
I	[1917.00; 1971.00]
I	1930.00		NIST
I	1944.00		NIST
I	1917.00		NIST
I	1917.00		NIST
I	1971.00		NIST
I	1941.00		NIST
I	1947.40		NIST
I	1936.00		NIST
I	1926.00		NIST
I	1965.00		NIST
I	1919.00		NIST
I	1971.00		NIST
I	1930.00		NIST
Tboil	500.00 ± 4.00	K	NIST
Tc	729.35	K	Relay (1.0) Calculated Property
Tfus	248.88	K	Relay (1.0) Calculated Property
Vc	0.554	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[56.80; 74.30]	kJ/mol	[313.00; 454.00]
ΔvapH	74.30	kJ/mol	313.00	NIST
ΔvapH	56.80	kJ/mol	454.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.91; 476.41]	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			-1.56070e+01
Coefficient B			9.15120e-01
Coefficient C			-5.11200e-04
Coefficient D			8.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.91	J/mol×K	273.00	Calculated Property
Cp,gas	248.06	J/mol×K	353.78	Calculated Property
Cp,gas	292.76	J/mol×K	434.56	Calculated Property
Cp,gas	332.28	J/mol×K	515.33	Calculated Property
Cp,gas	366.91	J/mol×K	596.11	Calculated Property
Cp,gas	396.93	J/mol×K	676.89	Calculated Property
Cp,gas	422.61	J/mol×K	757.67	Calculated Property
Cp,gas	444.23	J/mol×K	838.44	Calculated Property
Cp,gas	462.07	J/mol×K	919.22	Calculated Property
Cp,gas	476.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035695; 0.0002042]	Pa×s	[282.48; 520.02]	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			-1.18989e+01
Coefficient B			1.76934e+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.			282.48
Temperature range, max.			520.02
η	0.0035695	Pa×s	282.48	Calculated Property
η	0.0020901	Pa×s	308.87	Calculated Property
η	0.0013314	Pa×s	335.27	Calculated Property
η	0.0009059	Pa×s	361.66	Calculated Property
η	0.0006495	Pa×s	388.05	Calculated Property
η	0.0004858	Pa×s	414.44	Calculated Property
η	0.0003762	Pa×s	440.84	Calculated Property
η	0.0002999	Pa×s	467.23	Calculated Property
η	0.0002449	Pa×s	493.62	Calculated Property
η	0.0002042	Pa×s	520.02	Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenyl-1-propanol, acetate.

Sources

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

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