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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	0.9869		Relay (1.0) Calculated Property
ΔfH°gas	-1525.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.82	kJ/mol	Joback Calculated Property
ΔvapH°	104.96	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	6.297		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1042.60	kPa	Joback Calculated Property
Inp	[2339.00; 2339.00]
Inp	2339.00		NIST
Inp	2339.00		NIST
Tboil	629.26	K	Relay (1.0) Calculated Property
Tc	809.91	K	Relay (1.0) Calculated Property
Tfus	287.75	K	Relay (1.0) Calculated Property
Vc	1.169	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1006.72; 1085.82]	J/mol×K	[840.22; 1032.16]
Cp,gas	1006.72	J/mol×K	840.22	Joback Calculated Property
Cp,gas	1022.73	J/mol×K	872.21	Joback Calculated Property
Cp,gas	1037.55	J/mol×K	904.20	Joback Calculated Property
Cp,gas	1051.21	J/mol×K	936.19	Joback Calculated Property
Cp,gas	1063.78	J/mol×K	968.18	Joback Calculated Property
Cp,gas	1075.30	J/mol×K	1000.17	Joback Calculated Property
Cp,gas	1085.82	J/mol×K	1032.16	Joback Calculated Property

Similar Compounds

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