Chemical Properties of Succinic acid, isobutyl 4-methylthiophenyl ester

InChI

InChI=1S/C15H20O4S/c1-11(2)10-18-14(16)8-9-15(17)19-12-4-6-13(20-3)7-5-12/h4-7,11H,8-10H2,1-3H3

InChI Key

CKQKBWJIDRXIHN-UHFFFAOYSA-N

Formula

C15H20O4S

SMILES

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

Molecular Weight¹

296.38

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-713.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.60	kJ/mol	Joback Calculated Property
ΔvapH°	90.91	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.293		Crippen Calculated Property
McVol	229.680	ml/mol	McGowan Calculated Property
Pc	1878.90	kPa	Joback Calculated Property
Inp	[2257.00; 2257.00]
Inp	2257.00		NIST
Inp	2257.00		NIST
Tboil	624.39	K	Relay (1.0) Calculated Property
Tc	813.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[321.85; 714.97]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.83830e+01
Coefficient B			1.18115e+00
Coefficient C			-5.30160e-04
Coefficient D			2.56000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.85	J/mol×K	273.00	Calculated Property
Cp,gas	391.03	J/mol×K	353.78	Calculated Property
Cp,gas	453.64	J/mol×K	434.56	Calculated Property
Cp,gas	509.78	J/mol×K	515.33	Calculated Property
Cp,gas	559.51	J/mol×K	596.11	Calculated Property
Cp,gas	602.92	J/mol×K	676.89	Calculated Property
Cp,gas	640.09	J/mol×K	757.67	Calculated Property
Cp,gas	671.10	J/mol×K	838.44	Calculated Property
Cp,gas	696.04	J/mol×K	919.22	Calculated Property
Cp,gas	714.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, isobutyl 4-methylthiophenyl 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.
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