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_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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-869.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.85	kJ/mol	Joback Calculated Property
ΔvapH°	119.45	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.40		Relay (1.0) Calculated Property
logPoct/wat	6.558		Crippen Calculated Property
McVol	342.400	ml/mol	McGowan Calculated Property
Pc	1052.09	kPa	Joback Calculated Property
Inp	[3147.00; 3147.00]
Inp	3147.00		NIST
Inp	3147.00		NIST
Tboil	684.72	K	Relay (1.0) Calculated Property
Tc	880.02	K	Relay (1.0) Calculated Property
Tfus	318.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1103.71; 1171.60]	J/mol×K	[942.72; 1156.32]
Cp,gas	1103.71	J/mol×K	942.72	Joback Calculated Property
Cp,gas	1118.75	J/mol×K	978.32	Joback Calculated Property
Cp,gas	1132.26	J/mol×K	1013.92	Joback Calculated Property
Cp,gas	1144.27	J/mol×K	1049.52	Joback Calculated Property
Cp,gas	1154.81	J/mol×K	1085.12	Joback Calculated Property
Cp,gas	1163.90	J/mol×K	1120.72	Joback Calculated Property
Cp,gas	1171.60	J/mol×K	1156.32	Joback Calculated Property

Similar Compounds

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