Chemical Properties of Sebacic acid, 4-methylthiobenzyl pentyl ester

InChI

InChI=1S/C22H34O4S/c1-3-4-11-18-25-21(23)12-9-7-5-6-8-10-13-22(24)26-19-14-16-20(27-2)17-15-19/h14-17H,3-13,18H2,1-2H3

InChI Key

CVGOLIAQXQNMCC-UHFFFAOYSA-N

Formula

C22H34O4S

SMILES

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

Molecular Weight¹

394.57

• 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°	-197.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-720.08	kJ/mol	Joback Calculated Property
ΔfusH°	56.09	kJ/mol	Joback Calculated Property
ΔvapH°	92.63	kJ/mol	Joback Calculated Property
log10WS	-6.83		Crippen Calculated Property
logPoct/wat	6.168		Crippen Calculated Property
McVol	328.310	ml/mol	McGowan Calculated Property
Pc	1184.97	kPa	Joback Calculated Property
Inp	[3050.00; 3050.00]
Inp	3050.00		NIST
Inp	3050.00		NIST
Tboil	955.78	K	Joback Calculated Property
Tc	1173.00	K	Joback Calculated Property
Tfus	555.36	K	Joback Calculated Property
Vc	1.262	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1056.50; 1124.19]	J/mol×K	[955.78; 1173.00]
Cp,gas	1056.50	J/mol×K	955.78	Joback Calculated Property
Cp,gas	1071.31	J/mol×K	991.98	Joback Calculated Property
Cp,gas	1084.67	J/mol×K	1028.19	Joback Calculated Property
Cp,gas	1096.61	J/mol×K	1064.39	Joback Calculated Property
Cp,gas	1107.16	J/mol×K	1100.59	Joback Calculated Property
Cp,gas	1116.34	J/mol×K	1136.80	Joback Calculated Property
Cp,gas	1124.19	J/mol×K	1173.00	Joback Calculated Property

Similar Compounds

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

Sources

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

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