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

• 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	0.8744		Relay (1.0) Calculated Property
ΔfG°	-912.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-1102.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.67	kJ/mol	Joback Calculated Property
ΔvapH°	94.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-8.71		Relay (1.0) 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	619.83	K	Relay (1.0) Calculated Property
Tc	847.32	K	Relay (1.0) Calculated Property
Tfus	327.81	K	Relay (1.0) Calculated Property
Vc	1.005	m3/kmol	Relay (1.0) 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

• Cheméo Relay (1.0)
• 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.