Chemical Properties of n-Hexyl salicylate (CAS 6259-76-3)

InChI

InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

InChI Key

DUKPKQFHJQGTGU-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CCCCCCOC(=O)c1ccccc1O

Molecular Weight¹

222.28

CAS

6259-76-3

Other Names

• Benzoic acid, 2-hydroxy-, hexyl ester
• Hexyl salicylate
• Salicylic acid, hexyl ester
• Hexyl 2-hydroxybenzoate
• Hexyl salicilate

• 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	0.8080		Relay (1.0) Calculated Property
ΔfG°	-217.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-566.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.04	kJ/mol	Joback Calculated Property
ΔvapH°	76.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-4.14		Relay (1.0) Calculated Property
logPoct/wat	3.129		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Pc	2657.03	kPa	Joback Calculated Property
Inp	[1639.00; 1684.00]
Inp	1652.00		NIST
Inp	1651.50		NIST
Inp	1684.00		NIST
Inp	1683.00		NIST
Inp	1682.10		NIST
Inp	1656.00		NIST
Inp	1639.00		NIST
Inp	1664.00		NIST
I	[2171.00; 2229.00]
I	2171.00		NIST
I	2203.00		NIST
I	2208.00		NIST
I	2206.00		NIST
I	2175.00		NIST
I	2221.00		NIST
I	2208.00		NIST
I	2229.00		NIST
I	2208.00		NIST
Tboil	566.63	K	Relay (1.0) Calculated Property
Tc	790.93	K	Relay (1.0) Calculated Property
Tfus	268.08	K	Relay (1.0) Calculated Property
Vc	0.671	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.06; 572.26]	J/mol×K	[680.43; 892.73]
Cp,gas	499.06	J/mol×K	680.43	Joback Calculated Property
Cp,gas	513.11	J/mol×K	715.81	Joback Calculated Property
Cp,gas	526.34	J/mol×K	751.20	Joback Calculated Property
Cp,gas	538.80	J/mol×K	786.58	Joback Calculated Property
Cp,gas	550.57	J/mol×K	821.96	Joback Calculated Property
Cp,gas	561.70	J/mol×K	857.35	Joback Calculated Property
Cp,gas	572.26	J/mol×K	892.73	Joback Calculated Property
η	[0.0000166; 0.0005088]	Pa×s	[446.57; 680.43]
η	0.0005088	Pa×s	446.57	Joback Calculated Property
η	0.0002287	Pa×s	485.55	Joback Calculated Property
η	0.0001158	Pa×s	524.52	Joback Calculated Property
η	0.0000644	Pa×s	563.50	Joback Calculated Property
η	0.0000386	Pa×s	602.48	Joback Calculated Property
η	0.0000247	Pa×s	641.45	Joback Calculated Property
η	0.0000166	Pa×s	680.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to n-Hexyl salicylate.

Sources

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

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