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

InChI

InChI=1S/C30H47F3O4/c1-2-3-4-5-6-7-8-11-14-20-25-36-27(34)23-18-12-9-10-13-19-24-28(35)37-29(30(31,32)33)26-21-16-15-17-22-26/h15-17,21-22,29H,2-14,18-20,23-25H2,1H3

InChI Key

CFQYGRDOXSXXKY-UHFFFAOYSA-N

Formula

C30H47F3O4

SMILES

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

Molecular Weight¹

528.69

• 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	1.2773		Relay (1.0) Calculated Property
ΔfG°	-737.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1675.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.37	kJ/mol	Joback Calculated Property
ΔvapH°	132.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-8.02		Relay (1.0) Calculated Property
logPoct/wat	9.418		Crippen Calculated Property
McVol	429.990	ml/mol	McGowan Calculated Property
Pc	698.76	kPa	Joback Calculated Property
Inp	[3038.00; 3038.00]
Inp	3038.00		NIST
Inp	3038.00		NIST
Tboil	689.22	K	Relay (1.0) Calculated Property
Tc	873.62	K	Relay (1.0) Calculated Property
Tfus	315.87	K	Relay (1.0) Calculated Property
Vc	1.595	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1517.09; 1609.48]	J/mol×K	[1059.20; 1316.98]
Cp,gas	1517.09	J/mol×K	1059.20	Joback Calculated Property
Cp,gas	1536.64	J/mol×K	1102.16	Joback Calculated Property
Cp,gas	1554.32	J/mol×K	1145.13	Joback Calculated Property
Cp,gas	1570.29	J/mol×K	1188.09	Joback Calculated Property
Cp,gas	1584.70	J/mol×K	1231.06	Joback Calculated Property
Cp,gas	1597.71	J/mol×K	1274.02	Joback Calculated Property
Cp,gas	1609.48	J/mol×K	1316.98	Joback Calculated Property

Similar Compounds

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

Sources

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

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