Chemical Properties of Benzeneacetic acid, hexyl ester (CAS 5421-17-0)

InChI

InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChI Key

MTAHGWGAEGVCLS-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

CCCCCCOC(=O)Cc1ccccc1

Molecular Weight¹

220.31

CAS

5421-17-0

Other Names

• Hexyl phenylacetate
• Phenylacetic acid hexyl ester
• n-Hexyl phenylacetate

• 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).
• 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	0.6644		Relay (1.0) Calculated Property
ΔfG°	-130.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-401.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.43	kJ/mol	Joback Calculated Property
ΔvapH°	73.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	3.353		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Pc	2018.13	kPa	Joback Calculated Property
Inp	[1605.59; 1631.00]
Inp	1631.00		NIST
Inp	1605.59		NIST
Inp	1627.92		NIST
Inp	1610.00		NIST
Inp	1630.00		NIST
Inp	1631.00		NIST
Inp	1607.00		NIST
Inp	1630.00		NIST
Inp	1605.59		NIST
I	[2148.00; 2148.00]
I	2148.00		NIST
I	2148.00		NIST
Tboil	562.60	K	Relay (1.0) Calculated Property
Tc	766.14	K	Relay (1.0) Calculated Property
Tfus	249.78	K	Relay (1.0) Calculated Property
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[488.21; 574.49]	J/mol×K	[604.82; 802.68]
Cp,gas	488.21	J/mol×K	604.82	Joback Calculated Property
Cp,gas	504.88	J/mol×K	637.80	Joback Calculated Property
Cp,gas	520.60	J/mol×K	670.77	Joback Calculated Property
Cp,gas	535.39	J/mol×K	703.75	Joback Calculated Property
Cp,gas	549.29	J/mol×K	736.72	Joback Calculated Property
Cp,gas	562.31	J/mol×K	769.70	Joback Calculated Property
Cp,gas	574.49	J/mol×K	802.68	Joback Calculated Property
η	[0.0001376; 0.0030372]	Pa×s	[316.29; 604.82]
η	0.0030372	Pa×s	316.29	Joback Calculated Property
η	0.0012902	Pa×s	364.38	Joback Calculated Property
η	0.0006692	Pa×s	412.47	Joback Calculated Property
η	0.0003981	Pa×s	460.55	Joback Calculated Property
η	0.0002612	Pa×s	508.64	Joback Calculated Property
η	0.0001844	Pa×s	556.73	Joback Calculated Property
η	0.0001376	Pa×s	604.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, hexyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.