Chemical Properties of [4-(4-Trifluoroacetoxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] trifluoroacetate

InChI

InChI=1S/C26H28F6O4S/c1-13-9-17(35-21(33)25(27,28)29)15(23(3,4)5)11-19(13)37-20-12-16(24(6,7)8)18(10-14(20)2)36-22(34)26(30,31)32/h9-12H,1-8H3

InChI Key

IDGHOYVDCDSOQP-UHFFFAOYSA-N

Formula

C26H28F6O4S

SMILES

Cc1cc(OC(=O)C(F)(F)F)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)cc1C

Molecular Weight¹

550.55

Other Names

• 4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
• Thiobis-2-tert-butyl-5-methyl-4,1-phenylene bis(trifluoroacetate)

• 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	0.8962		Relay (1.0) Calculated Property
ΔfG°	-1257.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-1937.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.37	kJ/mol	Joback Calculated Property
ΔvapH°	111.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.23	eV	Relay (1.0) Calculated Property
log10WS	-9.20		Relay (1.0) Calculated Property
logPoct/wat	7.985		Crippen Calculated Property
McVol	371.530	ml/mol	McGowan Calculated Property
Pc	960.29	kPa	Joback Calculated Property
Inp	[2217.00; 2217.00]
Inp	2217.00		NIST
Inp	2217.00		NIST
Tboil	672.60	K	Relay (1.0) Calculated Property
Tc	885.75	K	Relay (1.0) Calculated Property
Tfus	400.99	K	Relay (1.0) Calculated Property
Vc	1.358	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1222.68; 1281.15]	J/mol×K	[1081.58; 1324.25]
Cp,gas	1222.68	J/mol×K	1081.58	Joback Calculated Property
Cp,gas	1234.44	J/mol×K	1122.03	Joback Calculated Property
Cp,gas	1245.20	J/mol×K	1162.47	Joback Calculated Property
Cp,gas	1255.11	J/mol×K	1202.92	Joback Calculated Property
Cp,gas	1264.31	J/mol×K	1243.36	Joback Calculated Property
Cp,gas	1272.94	J/mol×K	1283.81	Joback Calculated Property
Cp,gas	1281.15	J/mol×K	1324.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to [4-(4-Trifluoroacetoxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] trifluoroacetate.

Sources

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

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