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

InChI

InChI=1S/C23H33F3O4/c1-2-3-13-18-29-20(27)16-11-6-4-5-7-12-17-21(28)30-22(23(24,25)26)19-14-9-8-10-15-19/h8-10,14-15,22H,2-7,11-13,16-18H2,1H3

InChI Key

LGXYIXSFDVYNRG-UHFFFAOYSA-N

Formula

C23H33F3O4

SMILES

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

Molecular Weight¹

430.50

• 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	1.0246		Relay (1.0) Calculated Property
ΔfG°	-796.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1543.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.24	kJ/mol	Joback Calculated Property
ΔvapH°	106.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-6.06		Relay (1.0) Calculated Property
logPoct/wat	6.687		Crippen Calculated Property
McVol	331.360	ml/mol	McGowan Calculated Property
Pc	1033.24	kPa	Joback Calculated Property
Inp	[2417.00; 2417.00]
Inp	2417.00		NIST
Inp	2417.00		NIST
Tboil	637.55	K	Relay (1.0) Calculated Property
Tc	817.58	K	Relay (1.0) Calculated Property
Tfus	295.96	K	Relay (1.0) Calculated Property
Vc	1.220	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1080.81; 1160.84]	J/mol×K	[899.04; 1101.23]
Cp,gas	1080.81	J/mol×K	899.04	Joback Calculated Property
Cp,gas	1096.96	J/mol×K	932.74	Joback Calculated Property
Cp,gas	1111.90	J/mol×K	966.44	Joback Calculated Property
Cp,gas	1125.71	J/mol×K	1000.14	Joback Calculated Property
Cp,gas	1138.42	J/mol×K	1033.84	Joback Calculated Property
Cp,gas	1150.12	J/mol×K	1067.53	Joback Calculated Property
Cp,gas	1160.84	J/mol×K	1101.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, pentyl 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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