Chemical Properties of Sebacic acid, hexyl 4-methylthiobenzyl ester

InChI

InChI=1S/C23H36O4S/c1-3-4-5-12-19-26-22(24)13-10-8-6-7-9-11-14-23(25)27-20-15-17-21(28-2)18-16-20/h15-18H,3-14,19H2,1-2H3

InChI Key

KUHBLHXDDPMPEF-UHFFFAOYSA-N

Formula

C23H36O4S

SMILES

CCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(SC)cc1

Molecular Weight¹

408.60

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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.
• 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°	-189.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-740.72	kJ/mol	Joback Calculated Property
ΔfusH°	58.68	kJ/mol	Joback Calculated Property
ΔvapH°	94.86	kJ/mol	Joback Calculated Property
log10WS	-7.25		Crippen Calculated Property
logPoct/wat	6.558		Crippen Calculated Property
McVol	342.400	ml/mol	McGowan Calculated Property
Pc	1110.37	kPa	Joback Calculated Property
Inp	[3147.00; 3147.00]
Inp	3147.00		NIST
Inp	3147.00		NIST
Tboil	978.66	K	Joback Calculated Property
Tc	1199.12	K	Joback Calculated Property
Tfus	566.63	K	Joback Calculated Property
Vc	1.317	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1117.15; 1184.33]	J/mol×K	[978.66; 1199.12]
Cp,gas	1117.15	J/mol×K	978.66	Joback Calculated Property
Cp,gas	1132.04	J/mol×K	1015.40	Joback Calculated Property
Cp,gas	1145.41	J/mol×K	1052.15	Joback Calculated Property
Cp,gas	1157.30	J/mol×K	1088.89	Joback Calculated Property
Cp,gas	1167.73	J/mol×K	1125.64	Joback Calculated Property
Cp,gas	1176.73	J/mol×K	1162.38	Joback Calculated Property
Cp,gas	1184.33	J/mol×K	1199.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, hexyl 4-methylthiobenzyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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