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_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
ΔfH°gas	-566.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.62	kJ/mol	Joback Calculated Property
ΔvapH°	77.79	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	2548.19	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
Inp	1652.00		NIST
Inp	1684.00		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
I	2206.00		NIST
I	2203.00		NIST
Tboil	566.63	K	Relay (1.0) Calculated Property
Tc	791.95	K	Relay (1.0) Calculated Property
Tfus	265.05	K	Relay (1.0) Calculated Property
Vc	0.671	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[494.84; 568.48]	J/mol×K	[662.56; 872.92]
Cp,gas	494.84	J/mol×K	662.56	Joback Calculated Property
Cp,gas	509.14	J/mol×K	697.62	Joback Calculated Property
Cp,gas	522.54	J/mol×K	732.68	Joback Calculated Property
Cp,gas	535.11	J/mol×K	767.74	Joback Calculated Property
Cp,gas	546.92	J/mol×K	802.80	Joback Calculated Property
Cp,gas	558.02	J/mol×K	837.86	Joback Calculated Property
Cp,gas	568.48	J/mol×K	872.92	Joback Calculated Property
η	[0.0000162; 0.0008684]	Pa×s	[416.74; 662.56]
η	0.0008684	Pa×s	416.74	Joback Calculated Property
η	0.0003324	Pa×s	457.71	Joback Calculated Property
η	0.0001490	Pa×s	498.68	Joback Calculated Property
η	0.0000754	Pa×s	539.65	Joback Calculated Property
η	0.0000421	Pa×s	580.62	Joback Calculated Property
η	0.0000253	Pa×s	621.59	Joback Calculated Property
η	0.0000162	Pa×s	662.56	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

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.