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

InChI

InChI=1S/C20H19F5O2/c1-4-5-10-20(2,3)11-6-8-12(9-7-11)27-19(26)13-14(21)16(23)18(25)17(24)15(13)22/h6-9H,4-5,10H2,1-3H3

InChI Key

CUYCNFQQLORCGW-UHFFFAOYSA-N

Formula

C20H19F5O2

SMILES

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

Molecular Weight¹

386.36

• 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	0.8325		Relay (1.0) Calculated Property
ΔfG°	-920.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1084.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.08	kJ/mol	Joback Calculated Property
ΔvapH°	90.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-8.41		Relay (1.0) Calculated Property
logPoct/wat	6.069		Crippen Calculated Property
McVol	261.430	ml/mol	McGowan Calculated Property
Pc	1345.70	kPa	Joback Calculated Property
Inp	[2069.50; 2077.30]
Inp	2069.50		NIST
Inp	2073.10		NIST
Inp	2077.30		NIST
Tboil	610.06	K	Relay (1.0) Calculated Property
Tc	838.24	K	Relay (1.0) Calculated Property
Tfus	328.63	K	Relay (1.0) Calculated Property
Vc	0.952	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[773.06; 842.63]	J/mol×K	[809.65; 1008.82]
Cp,gas	773.06	J/mol×K	809.65	Joback Calculated Property
Cp,gas	786.92	J/mol×K	842.84	Joback Calculated Property
Cp,gas	799.82	J/mol×K	876.04	Joback Calculated Property
Cp,gas	811.81	J/mol×K	909.23	Joback Calculated Property
Cp,gas	822.92	J/mol×K	942.43	Joback Calculated Property
Cp,gas	833.18	J/mol×K	975.62	Joback Calculated Property
Cp,gas	842.63	J/mol×K	1008.82	Joback Calculated Property

Similar Compounds

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

Sources

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

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