Chemical Properties of Sebacic acid, butyl 4-trifluoromethoxybenzyl ester

InChI

InChI=1S/C22H31F3O5/c1-2-3-16-28-20(26)10-8-6-4-5-7-9-11-21(27)29-17-18-12-14-19(15-13-18)30-22(23,24)25/h12-15H,2-11,16-17H2,1H3

InChI Key

RVGQDRAEZIYRHD-UHFFFAOYSA-N

Formula

C22H31F3O5

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(OC(F)(F)F)cc1

Molecular Weight¹

432.47

• 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	1.1018		Relay (1.0) Calculated Property
ΔfG°	-917.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-1669.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.98	kJ/mol	Joback Calculated Property
ΔvapH°	103.50	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-6.22		Relay (1.0) Calculated Property
logPoct/wat	6.093		Crippen Calculated Property
McVol	323.140	ml/mol	McGowan Calculated Property
Pc	1071.46	kPa	Joback Calculated Property
Inp	[2426.00; 2426.00]
Inp	2426.00		NIST
Inp	2426.00		NIST
Tboil	648.04	K	Relay (1.0) Calculated Property
Tc	792.60	K	Relay (1.0) Calculated Property
Tfus	271.98	K	Relay (1.0) Calculated Property
Vc	1.212	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1048.79; 1122.63]	J/mol×K	[904.00; 1107.01]
Cp,gas	1048.79	J/mol×K	904.00	Joback Calculated Property
Cp,gas	1064.09	J/mol×K	937.83	Joback Calculated Property
Cp,gas	1078.15	J/mol×K	971.67	Joback Calculated Property
Cp,gas	1090.99	J/mol×K	1005.50	Joback Calculated Property
Cp,gas	1102.66	J/mol×K	1039.34	Joback Calculated Property
Cp,gas	1113.19	J/mol×K	1073.17	Joback Calculated Property
Cp,gas	1122.63	J/mol×K	1107.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, butyl 4-trifluoromethoxybenzyl ester.

Sources

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

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