Chemical Properties of Sebacic acid, butyl 4-methylthiobenzyl ester

InChI

InChI=1S/C21H32O4S/c1-3-4-17-24-20(22)11-9-7-5-6-8-10-12-21(23)25-18-13-15-19(26-2)16-14-18/h13-16H,3-12,17H2,1-2H3

InChI Key

ZZXKIFUCEJKCKY-UHFFFAOYSA-N

Formula

C21H32O4S

SMILES

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

Molecular Weight¹

380.54

• ω : Acentric Factor.
• 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).
• 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.
• 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	1.0316		Relay (1.0) Calculated Property
ΔfG°	-206.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-828.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.50	kJ/mol	Joback Calculated Property
ΔvapH°	112.01	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-5.82		Relay (1.0) Calculated Property
logPoct/wat	5.778		Crippen Calculated Property
McVol	314.220	ml/mol	McGowan Calculated Property
Pc	1267.35	kPa	Joback Calculated Property
Inp	[2959.00; 2959.00]
Inp	2959.00		NIST
Inp	2959.00		NIST
Tboil	670.64	K	Relay (1.0) Calculated Property
Tc	862.40	K	Relay (1.0) Calculated Property
Tfus	317.43	K	Relay (1.0) Calculated Property
Vc	1.153	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[996.35; 1064.41]	J/mol×K	[932.90; 1147.80]
Cp,gas	996.35	J/mol×K	932.90	Joback Calculated Property
Cp,gas	1011.07	J/mol×K	968.72	Joback Calculated Property
Cp,gas	1024.41	J/mol×K	1004.53	Joback Calculated Property
Cp,gas	1036.39	J/mol×K	1040.35	Joback Calculated Property
Cp,gas	1047.04	J/mol×K	1076.17	Joback Calculated Property
Cp,gas	1056.37	J/mol×K	1111.98	Joback Calculated Property
Cp,gas	1064.41	J/mol×K	1147.80	Joback Calculated Property

Similar Compounds

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

Sources

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

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