Chemical Properties of 2-tert-Butyl-5-methylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C18H15F5O2/c1-8-5-6-9(18(2,3)4)10(7-8)25-17(24)11-12(19)14(21)16(23)15(22)13(11)20/h5-7H,1-4H3

InChI Key

NAQYIJTYEDBBGX-UHFFFAOYSA-N

Formula

C18H15F5O2

SMILES

Cc1ccc(C(C)(C)C)c(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1

Molecular Weight¹

358.30

• 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	0.7469		Relay (1.0) Calculated Property
ΔfG°	-947.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-1057.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.51	kJ/mol	Joback Calculated Property
ΔvapH°	84.43	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-7.85		Relay (1.0) Calculated Property
logPoct/wat	5.207		Crippen Calculated Property
McVol	233.250	ml/mol	McGowan Calculated Property
Pc	1539.08	kPa	Joback Calculated Property
Inp	[1804.80; 1810.80]
Inp	1804.80		NIST
Inp	1807.70		NIST
Inp	1810.80		NIST
Inp	1804.80		NIST
Tboil	591.46	K	Relay (1.0) Calculated Property
Tc	818.30	K	Relay (1.0) Calculated Property
Tfus	326.20	K	Relay (1.0) Calculated Property
Vc	0.863	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[660.79; 726.65]	J/mol×K	[768.87; 970.14]
Cp,gas	660.79	J/mol×K	768.87	Joback Calculated Property
Cp,gas	673.90	J/mol×K	802.42	Joback Calculated Property
Cp,gas	686.12	J/mol×K	835.96	Joback Calculated Property
Cp,gas	697.48	J/mol×K	869.51	Joback Calculated Property
Cp,gas	708.00	J/mol×K	903.05	Joback Calculated Property
Cp,gas	717.72	J/mol×K	936.60	Joback Calculated Property
Cp,gas	726.65	J/mol×K	970.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-tert-Butyl-5-methylphenol, pentafluorobenzoyl ester.

Sources

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

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