Chemical Properties of Benzoic acid, pentyl ester (CAS 2049-96-9)

InChI

InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

InChI Key

QKNZNUNCDJZTCH-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CCCCCOC(=O)c1ccccc1

Molecular Weight¹

192.25

CAS

2049-96-9

Other Names

• amyl benzoate
• benzoic acid, amyl ester
• n-Amyl benzoate
• n-Pentyl benzoate
• pentyl benzoate

• ω : Acentric Factor.
• 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).
• 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_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	0.6187		Relay (1.0) Calculated Property
ΔfH°gas	-349.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.25	kJ/mol	Joback Calculated Property
ΔvapH°	69.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	3.034		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2190.00	kPa	Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
Inp	[1440.00; 1480.00]
Inp	1440.46		NIST
Inp	1462.27		NIST
Inp	1458.00		NIST
Inp	1454.00		NIST
Inp	1455.00		NIST
Inp	1465.00		NIST
Inp	Outlier 1480.00		NIST
Inp	1458.00		NIST
Inp	1467.00		NIST
Inp	1474.00		NIST
Inp	1440.00		NIST
Inp	1447.00		NIST
Inp	1456.00		NIST
Inp	1455.00		NIST
Inp	1459.00		NIST
Inp	1448.00		NIST
Inp	1457.00		NIST
Inp	1462.00		NIST
Inp	1456.00		NIST
Inp	1442.00		NIST
Inp	1440.00		NIST
Inp	1446.00		NIST
Inp	1454.00		NIST
Inp	1454.00		NIST
Inp	1442.00		NIST
Ip	[1940.00; 2017.00]
Ip	1971.00		NIST
Ip	2000.00		NIST
Ip	1999.00		NIST
Ip	1974.00		NIST
Ip	1976.00		NIST
Ip	2003.00		NIST
Ip	1943.00		NIST
Ip	1955.00		NIST
Ip	1946.00		NIST
Ip	1953.00		NIST
Ip	1940.00		NIST
Ip	2017.00		NIST
Ip	1943.00		NIST
Ip	1971.00		NIST
Ip	2003.00		NIST
Tboil	533.00 ± 4.00	K	NIST
Tc	735.79	K	Relay (1.0) Calculated Property
Tfus	238.16	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.13; 528.00]	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			-1.65160e+01
Coefficient B			1.01012e+00
Coefficient C			-5.65600e-04
Coefficient D			1.00000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.13	J/mol×K	273.00	Calculated Property
Cp,gas	274.48	J/mol×K	353.78	Calculated Property
Cp,gas	323.84	J/mol×K	434.56	Calculated Property
Cp,gas	367.51	J/mol×K	515.33	Calculated Property
Cp,gas	405.83	J/mol×K	596.11	Calculated Property
Cp,gas	439.09	J/mol×K	676.89	Calculated Property
Cp,gas	467.63	J/mol×K	757.67	Calculated Property
Cp,gas	491.74	J/mol×K	838.44	Calculated Property
Cp,gas	511.77	J/mol×K	919.22	Calculated Property
Cp,gas	528.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034193; 0.0001972]	Pa×s	[293.75; 533.85]	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			-1.20222e+01
Coefficient B			1.86350e+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.			293.75
Temperature range, max.			533.85
η	0.0034193	Pa×s	293.75	Calculated Property
η	0.0020163	Pa×s	320.43	Calculated Property
η	0.0012895	Pa×s	347.11	Calculated Property
η	0.0008791	Pa×s	373.78	Calculated Property
η	0.0006306	Pa×s	400.46	Calculated Property
η	0.0004716	Pa×s	427.14	Calculated Property
η	0.0003649	Pa×s	453.82	Calculated Property
η	0.0002905	Pa×s	480.50	Calculated Property
η	0.0002369	Pa×s	507.17	Calculated Property
η	0.0001972	Pa×s	533.85	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, pentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
• Joback Method
• McGowan Method
• NIST Webbook

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