Chemical Properties of 4(1,1-Dimethylhexyl)phenol, pentafluorobenzoyl ester

InChI

InChI=1S/C21H21F5O2/c1-4-5-6-11-21(2,3)12-7-9-13(10-8-12)28-20(27)14-15(22)17(24)19(26)18(25)16(14)23/h7-10H,4-6,11H2,1-3H3

InChI Key

WXDPLBRFRAILNJ-UHFFFAOYSA-N

Formula

C21H21F5O2

SMILES

CCCCCC(C)(C)c1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1

Molecular Weight¹

400.38

• 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).
• 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
ΔfG°	-912.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-1306.63	kJ/mol	Joback Calculated Property
ΔfusH°	46.67	kJ/mol	Joback Calculated Property
ΔvapH°	74.64	kJ/mol	Joback Calculated Property
log10WS	-8.20		Crippen Calculated Property
logPoct/wat	6.459		Crippen Calculated Property
McVol	275.520	ml/mol	McGowan Calculated Property
Pc	1255.70	kPa	Joback Calculated Property
Inp	[2107.60; 2121.30]
Inp	2107.60		NIST
Inp	2114.20		NIST
Inp	2121.30		NIST
Inp	2107.60		NIST
Tboil	832.53	K	Joback Calculated Property
Tc	1031.99	K	Joback Calculated Property
Tfus	531.92	K	Joback Calculated Property
Vc	1.099	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[830.06; 901.04]	J/mol×K	[832.53; 1031.99]
Cp,gas	830.06	J/mol×K	832.53	Joback Calculated Property
Cp,gas	844.22	J/mol×K	865.77	Joback Calculated Property
Cp,gas	857.39	J/mol×K	899.02	Joback Calculated Property
Cp,gas	869.62	J/mol×K	932.26	Joback Calculated Property
Cp,gas	880.95	J/mol×K	965.50	Joback Calculated Property
Cp,gas	891.41	J/mol×K	998.74	Joback Calculated Property
Cp,gas	901.04	J/mol×K	1031.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4(1,1-Dimethylhexyl)phenol, pentafluorobenzoyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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