Chemical Properties of Sebacic acid, isobutyl 1-phenyl-2,2,2-trifluoromethylethyl ester

InChI

InChI=1S/C22H31F3O4/c1-17(2)16-28-19(26)14-10-5-3-4-6-11-15-20(27)29-21(22(23,24)25)18-12-8-7-9-13-18/h7-9,12-13,17,21H,3-6,10-11,14-16H2,1-2H3

InChI Key

KCCNIUVRWWHLML-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

416.47

• 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	0.9600		Relay (1.0) Calculated Property
ΔfG°	-807.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-1543.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.13	kJ/mol	Joback Calculated Property
ΔvapH°	101.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	6.153		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1105.94	kPa	Joback Calculated Property
Inp	[2304.00; 2304.00]
Inp	2304.00		NIST
Inp	2304.00		NIST
Tboil	629.07	K	Relay (1.0) Calculated Property
Tc	807.62	K	Relay (1.0) Calculated Property
Tfus	304.01	K	Relay (1.0) Calculated Property
Vc	1.167	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1021.06; 1099.79]	J/mol×K	[875.72; 1074.97]
Cp,gas	1021.06	J/mol×K	875.72	Joback Calculated Property
Cp,gas	1036.92	J/mol×K	908.93	Joback Calculated Property
Cp,gas	1051.62	J/mol×K	942.14	Joback Calculated Property
Cp,gas	1065.20	J/mol×K	975.35	Joback Calculated Property
Cp,gas	1077.73	J/mol×K	1008.56	Joback Calculated Property
Cp,gas	1089.24	J/mol×K	1041.76	Joback Calculated Property
Cp,gas	1099.79	J/mol×K	1074.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 1-phenyl-2,2,2-trifluoromethylethyl ester.

Sources

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

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