Chemical Properties of 3,3,5-Trimethylcyclohexyl 2-(heptafluorobutyryloxy)benzoate

InChI

InChI=1S/C20H21F7O4/c1-11-8-12(10-17(2,3)9-11)30-15(28)13-6-4-5-7-14(13)31-16(29)18(21,22)19(23,24)20(25,26)27/h4-7,11-12H,8-10H2,1-3H3

InChI Key

SGFABSORPRSFLG-UHFFFAOYSA-N

Formula

C20H21F7O4

SMILES

CC1CC(OC(=O)c2ccccc2OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C1

Molecular Weight¹

458.37

Other Names

• Heliophan heptafluorobutyrate
• Benzoic acid, 2-(heptafluorobutyryloxy)-, 3,3,5-trimethylcyclohexyl ester

• 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	0.7639		Relay (... Calculated Property
ΔfG°	-1599.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-2271.37	kJ/mol	Relay (... Calculated Property
ΔfusH°	33.78	kJ/mol	Joback Calculated Property
ΔvapH°	91.93	kJ/mol	Relay (... Calculated Property
IE	9.18	eV	Relay (... Calculated Property
log10WS	-6.85		Relay (... Calculated Property
logPoct/wat	5.796		Crippen Calculated Property
McVol	285.310	ml/mol	McGowan Calculated Property
Pc	1271.87	kPa	Joback Calculated Property
Inp	[1864.00; 1864.00]
Inp	1864.00		NIST
Inp	1864.00		NIST
Tboil	607.18	K	Relay (... Calculated Property
Tc	782.07	K	Relay (... Calculated Property
Tfus	292.08	K	Relay (... Calculated Property
Vc	1.053	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[931.25; 1021.18]	J/mol×K	[836.89; 1040.80]
Cp,gas	931.25	J/mol×K	836.89	Joback Calculated Property
Cp,gas	947.60	J/mol×K	870.88	Joback Calculated Property
Cp,gas	963.22	J/mol×K	904.86	Joback Calculated Property
Cp,gas	978.25	J/mol×K	938.85	Joback Calculated Property
Cp,gas	992.82	J/mol×K	972.83	Joback Calculated Property
Cp,gas	1007.08	J/mol×K	1006.82	Joback Calculated Property
Cp,gas	1021.18	J/mol×K	1040.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,3,5-Trimethylcyclohexyl 2-(heptafluorobutyryloxy)benzoate.

Sources

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

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