Chemical Properties of Sebacic acid, isobutyl 4-methylthiobenzyl ester

InChI

InChI=1S/C21H32O4S/c1-17(2)16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-18-12-14-19(26-3)15-13-18/h12-15,17H,4-11,16H2,1-3H3

InChI Key

VKBHWUVEXHEELX-UHFFFAOYSA-N

Formula

C21H32O4S

SMILES

CSc1ccc(OC(=O)CCCCCCCCC(=O)OCC(C)C)cc1

Molecular Weight¹

380.55

• 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).
• 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	-846.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.14	kJ/mol	Joback Calculated Property
ΔvapH°	109.91	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.634		Crippen Calculated Property
McVol	314.220	ml/mol	McGowan Calculated Property
Pc	1203.12	kPa	Joback Calculated Property
Inp	[2913.00; 2913.00]
Inp	2913.00		NIST
Inp	2913.00		NIST
Tboil	669.62	K	Relay (1.0) Calculated Property
Tc	863.99	K	Relay (1.0) Calculated Property
Tfus	328.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[984.31; 1053.41]	J/mol×K	[896.52; 1107.20]
Cp,gas	984.31	J/mol×K	896.52	Joback Calculated Property
Cp,gas	999.35	J/mol×K	931.63	Joback Calculated Property
Cp,gas	1012.95	J/mol×K	966.75	Joback Calculated Property
Cp,gas	1025.13	J/mol×K	1001.86	Joback Calculated Property
Cp,gas	1035.92	J/mol×K	1036.97	Joback Calculated Property
Cp,gas	1045.34	J/mol×K	1072.09	Joback Calculated Property
Cp,gas	1053.41	J/mol×K	1107.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 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.