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

InChI

InChI=1S/C22H31F3O4/c1-2-3-17-28-19(26)15-11-6-4-5-7-12-16-20(27)29-21(22(23,24)25)18-13-9-8-10-14-18/h8-10,13-14,21H,2-7,11-12,15-17H2,1H3

InChI Key

VUKBTVFAQGUROE-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

416.47

• 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°	-805.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1352.84	kJ/mol	Joback Calculated Property
ΔfusH°	50.65	kJ/mol	Joback Calculated Property
ΔvapH°	81.02	kJ/mol	Joback Calculated Property
log10WS	-6.98		Crippen Calculated Property
logPoct/wat	6.297		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1100.08	kPa	Joback Calculated Property
Inp	[2339.00; 2339.00]
Inp	2339.00		NIST
Inp	2339.00		NIST
Tboil	876.16	K	Joback Calculated Property
Tc	1074.69	K	Joback Calculated Property
Tfus	497.63	K	Joback Calculated Property
Vc	1.244	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.57; 1099.34]	J/mol×K	[876.16; 1074.69]
Cp,gas	1020.57	J/mol×K	876.16	Joback Calculated Property
Cp,gas	1036.39	J/mol×K	909.25	Joback Calculated Property
Cp,gas	1051.07	J/mol×K	942.34	Joback Calculated Property
Cp,gas	1064.65	J/mol×K	975.42	Joback Calculated Property
Cp,gas	1077.19	J/mol×K	1008.51	Joback Calculated Property
Cp,gas	1088.74	J/mol×K	1041.60	Joback Calculated Property
Cp,gas	1099.34	J/mol×K	1074.69	Joback Calculated Property

Similar Compounds

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

Sources

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

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