Chemical Properties of Sebacic acid, isobutyl 4-trifluoromethoxybenzyl ester

InChI

InChI=1S/C22H31F3O5/c1-17(2)15-28-20(26)9-7-5-3-4-6-8-10-21(27)29-16-18-11-13-19(14-12-18)30-22(23,24)25/h11-14,17H,3-10,15-16H2,1-2H3

InChI Key

LVVHCJCSPGHUQW-UHFFFAOYSA-N

Formula

C22H31F3O5

SMILES

CC(C)COC(=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	1.0717		Relay (1.0) Calculated Property
ΔfG°	-919.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-1686.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.45	kJ/mol	Joback Calculated Property
ΔvapH°	100.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-6.19		Relay (1.0) Calculated Property
logPoct/wat	5.948		Crippen Calculated Property
McVol	323.140	ml/mol	McGowan Calculated Property
Pc	1077.10	kPa	Joback Calculated Property
Inp	[2389.00; 2389.00]
Inp	2389.00		NIST
Inp	2389.00		NIST
Tboil	646.41	K	Relay (1.0) Calculated Property
Tc	793.10	K	Relay (1.0) Calculated Property
Tfus	287.36	K	Relay (1.0) Calculated Property
Vc	1.209	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1049.27; 1122.85]	J/mol×K	[903.56; 1106.81]
Cp,gas	1049.27	J/mol×K	903.56	Joback Calculated Property
Cp,gas	1064.56	J/mol×K	937.44	Joback Calculated Property
Cp,gas	1078.59	J/mol×K	971.31	Joback Calculated Property
Cp,gas	1091.40	J/mol×K	1005.19	Joback Calculated Property
Cp,gas	1103.02	J/mol×K	1039.06	Joback Calculated Property
Cp,gas	1113.49	J/mol×K	1072.94	Joback Calculated Property
Cp,gas	1122.85	J/mol×K	1106.81	Joback Calculated Property

Similar Compounds

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