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

InChI

InChI=1S/C24H35F3O4/c1-2-3-4-14-19-30-21(28)17-12-7-5-6-8-13-18-22(29)31-23(24(25,26)27)20-15-10-9-11-16-20/h9-11,15-16,23H,2-8,12-14,17-19H2,1H3

InChI Key

WVXUEBPKDFYPCD-UHFFFAOYSA-N

Formula

C24H35F3O4

SMILES

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

Molecular Weight¹

444.53

• 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	1.0607		Relay (1.0) Calculated Property
ΔfG°	-788.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1561.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.83	kJ/mol	Joback Calculated Property
ΔvapH°	109.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-6.36		Relay (1.0) Calculated Property
logPoct/wat	7.077		Crippen Calculated Property
McVol	345.450	ml/mol	McGowan Calculated Property
Pc	972.30	kPa	Joback Calculated Property
Inp	[2507.00; 2507.00]
Inp	2507.00		NIST
Inp	2507.00		NIST
Tboil	645.86	K	Relay (1.0) Calculated Property
Tc	826.72	K	Relay (1.0) Calculated Property
Tfus	298.53	K	Relay (1.0) Calculated Property
Vc	1.274	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1141.67; 1223.02]	J/mol×K	[921.92; 1128.69]
Cp,gas	1141.67	J/mol×K	921.92	Joback Calculated Property
Cp,gas	1158.16	J/mol×K	956.38	Joback Calculated Property
Cp,gas	1173.40	J/mol×K	990.84	Joback Calculated Property
Cp,gas	1187.44	J/mol×K	1025.31	Joback Calculated Property
Cp,gas	1200.35	J/mol×K	1059.77	Joback Calculated Property
Cp,gas	1212.18	J/mol×K	1094.23	Joback Calculated Property
Cp,gas	1223.02	J/mol×K	1128.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, hexyl 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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