Chemical Properties of Terephthalic acid, isobutyl 4-methylthiophenyl ester

InChI

InChI=1S/C19H20O4S/c1-13(2)12-22-18(20)14-4-6-15(7-5-14)19(21)23-16-8-10-17(24-3)11-9-16/h4-11,13H,12H2,1-3H3

InChI Key

JTFYCFZJDIWATP-UHFFFAOYSA-N

Formula

C19H20O4S

SMILES

CSc1ccc(OC(=O)c2ccc(C(=O)OCC(C)C)cc2)cc1

Molecular Weight¹

344.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.61	kJ/mol	Joback Calculated Property
log10WS	-5.38		Relay (1.0) Calculated Property
logPoct/wat	4.441		Crippen Calculated Property
McVol	262.280	ml/mol	McGowan Calculated Property
Inp	[2912.00; 2912.00]
Inp	2912.00		NIST
Inp	2912.00		NIST
Tboil	682.06	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[351.99; 799.77]	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			1.51410e+01
Coefficient B			1.42275e+00
Coefficient C			-7.11920e-04
Coefficient D			7.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	351.99	J/mol×K	273.00	Calculated Property
Cp,gas	432.64	J/mol×K	353.78	Calculated Property
Cp,gas	505.02	J/mol×K	434.56	Calculated Property
Cp,gas	569.37	J/mol×K	515.33	Calculated Property
Cp,gas	625.91	J/mol×K	596.11	Calculated Property
Cp,gas	674.89	J/mol×K	676.89	Calculated Property
Cp,gas	716.53	J/mol×K	757.67	Calculated Property
Cp,gas	751.06	J/mol×K	838.44	Calculated Property
Cp,gas	778.74	J/mol×K	919.22	Calculated Property
Cp,gas	799.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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