Chemical Properties of Acetic acid, cinnamyl ester (CAS 103-54-8)

InChI

InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3

InChI Key

WJSDHUCWMSHDCR-UHFFFAOYSA-N

Formula

C11H12O2

SMILES

CC(=O)OCC=Cc1ccccc1

Molecular Weight¹

176.21

CAS

103-54-8

Other Names

• 2-Propen-1-ol, 3-phenyl-, acetate
• Cinnamyl alcohol, acetate
• «gamma»-Phenylallyl acetate
• Cinnamyl acetate
• 3-Phenyl-2-propenyl acetate
• 3-Phenyl-2-propen-1-yl acetate
• 3-Phenyl-2-propen-1-ol acetate
• 1-Acetoxy-3-phenyl-2-propene
• 2-Propen-1-ol, 3-phenyl-, 1-acetate
• 3-Phenylallyl acetate
• NSC 46109

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-244.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.86	kJ/mol	Joback Calculated Property
ΔvapH°	70.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-2.63		Relay (1.0) Calculated Property
logPoct/wat	2.263		Crippen Calculated Property
McVol	145.230	ml/mol	McGowan Calculated Property
Inp	[1406.00; 1455.00]
Inp	1413.00		NIST
Inp	1413.20		NIST
Inp	1440.00		NIST
Inp	1419.00		NIST
Inp	1445.00		NIST
Inp	1408.00		NIST
Inp	1408.00		NIST
Inp	1455.00		NIST
Inp	1430.00		NIST
Inp	1440.00		NIST
Inp	1422.00		NIST
Inp	1439.00		NIST
Inp	1446.00		NIST
Inp	1446.00		NIST
Inp	1444.00		NIST
Inp	1440.00		NIST
Inp	1454.00		NIST
Inp	1406.00		NIST
Inp	1411.00		NIST
Inp	1453.00		NIST
Inp	1441.00		NIST
Inp	1418.00		NIST
Inp	1419.00		NIST
Inp	1419.00		NIST
Inp	1422.00		NIST
Inp	1445.00		NIST
Inp	1408.00		NIST
Inp	1422.00		NIST
Inp	1446.00		NIST
Inp	1411.00		NIST
Inp	1440.00		NIST
Inp	1413.00		NIST
Inp	1419.00		NIST
Ip	[2098.00; 2197.00]
Ip	2176.00		NIST
Ip	2100.00		NIST
Ip	2100.00		NIST
Ip	2153.00		NIST
Ip	2151.00		NIST
Ip	2150.00		NIST
Ip	2156.00		NIST
Ip	2167.00		NIST
Ip	2125.00		NIST
Ip	2142.00		NIST
Ip	2197.00		NIST
Ip	2098.00		NIST
Ip	2145.00		NIST
Ip	2145.00		NIST
Ip	2150.00		NIST
Ip	2102.00		NIST
Ip	2156.60		NIST
Ip	2174.00		NIST
Ip	2103.00		NIST
Ip	2103.00		NIST
Ip	2176.00		NIST
Ip	2174.00		NIST
Ip	2100.00		NIST
Ip	2142.00		NIST
Ip	2150.00		NIST
Tboil	538.20	K	NIST
Tfus	281.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.91; 445.83]	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			-2.97890e+01
Coefficient B			9.35120e-01
Coefficient C			-5.95000e-04
Coefficient D			1.35500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.91	J/mol×K	273.00	Calculated Property
Cp,gas	232.57	J/mol×K	353.78	Calculated Property
Cp,gas	275.33	J/mol×K	434.56	Calculated Property
Cp,gas	312.64	J/mol×K	515.33	Calculated Property
Cp,gas	344.92	J/mol×K	596.11	Calculated Property
Cp,gas	372.59	J/mol×K	676.89	Calculated Property
Cp,gas	396.09	J/mol×K	757.67	Calculated Property
Cp,gas	415.84	J/mol×K	838.44	Calculated Property
Cp,gas	432.28	J/mol×K	919.22	Calculated Property
Cp,gas	445.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033338; 0.0001666]	Pa×s	[277.40; 529.59]	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			-1.19963e+01
Coefficient B			1.74558e+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.			277.40
Temperature range, max.			529.59
η	0.0033338	Pa×s	277.40	Calculated Property
η	0.0018716	Pa×s	305.42	Calculated Property
η	0.0011578	Pa×s	333.44	Calculated Property
η	0.0007716	Pa×s	361.46	Calculated Property
η	0.0005451	Pa×s	389.48	Calculated Property
η	0.0004035	Pa×s	417.50	Calculated Property
η	0.0003102	Pa×s	445.52	Calculated Property
η	0.0002460	Pa×s	473.54	Calculated Property
η	0.0002002	Pa×s	501.57	Calculated Property
η	0.0001666	Pa×s	529.59	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, cinnamyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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