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

• 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	0.8500		Relay (1.0) Calculated Property
ΔfG°	-122.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-572.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.45	kJ/mol	Joback Calculated Property
ΔvapH°	106.48	kJ/mol	Relay (1.0) Calculated Property
IE	8.25	eV	Relay (1.0) 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
Pc	1901.92	kPa	Joback Calculated Property
Inp	[2912.00; 2912.00]
Inp	2912.00		NIST
Inp	2912.00		NIST
Tboil	682.06	K	Relay (1.0) Calculated Property
Tc	911.53	K	Relay (1.0) Calculated Property
Tfus	355.41	K	Relay (1.0) Calculated Property
Vc	0.934	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[775.28; 826.74]	J/mol×K	[918.36; 1160.99]
Cp,gas	775.28	J/mol×K	918.36	Joback Calculated Property
Cp,gas	787.61	J/mol×K	958.80	Joback Calculated Property
Cp,gas	798.40	J/mol×K	999.24	Joback Calculated Property
Cp,gas	807.69	J/mol×K	1039.68	Joback Calculated Property
Cp,gas	815.49	J/mol×K	1080.11	Joback Calculated Property
Cp,gas	821.83	J/mol×K	1120.55	Joback Calculated Property
Cp,gas	826.74	J/mol×K	1160.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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