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

• 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).
• 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
ΔfG°	-71.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-299.28	kJ/mol	Joback Calculated Property
ΔfusH°	23.66	kJ/mol	Joback Calculated Property
ΔvapH°	53.74	kJ/mol	Joback Calculated Property
log10WS	-3.39		Crippen Calculated Property
logPoct/wat	3.034		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2190.00	kPa	Critica...
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
I	[1940.00; 2017.00]
I	1971.00		NIST
I	2000.00		NIST
I	1999.00		NIST
I	1974.00		NIST
I	1976.00		NIST
I	2003.00		NIST
I	1943.00		NIST
I	1955.00		NIST
I	1946.00		NIST
I	1953.00		NIST
I	1940.00		NIST
I	2017.00		NIST
I	1971.00		NIST
I	2003.00		NIST
Tboil	533.00 ± 4.00	K	NIST
Tc	782.93	K	Joback Calculated Property
Tfus	323.58	K	Joback Calculated Property
Vc	0.624	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[394.04; 472.86]	J/mol×K	[576.93; 782.93]
Cp,gas	394.04	J/mol×K	576.93	Joback Calculated Property
Cp,gas	409.22	J/mol×K	611.26	Joback Calculated Property
Cp,gas	423.55	J/mol×K	645.60	Joback Calculated Property
Cp,gas	437.06	J/mol×K	679.93	Joback Calculated Property
Cp,gas	449.76	J/mol×K	714.26	Joback Calculated Property
Cp,gas	461.69	J/mol×K	748.60	Joback Calculated Property
Cp,gas	472.86	J/mol×K	782.93	Joback Calculated Property
η	[0.0001842; 0.0022442]	Pa×s	[323.58; 576.93]
η	0.0022442	Pa×s	323.58	Joback Calculated Property
η	0.0011633	Pa×s	365.81	Joback Calculated Property
η	0.0006908	Pa×s	408.03	Joback Calculated Property
η	0.0004524	Pa×s	450.25	Joback Calculated Property
η	0.0003185	Pa×s	492.48	Joback Calculated Property
η	0.0002371	Pa×s	534.70	Joback Calculated Property
η	0.0001842	Pa×s	576.93	Joback Calculated Property
ΔvapH	85.90	kJ/mol	443.50	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, pentyl ester.

Sources

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

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