Chemical Properties of Sebacic acid, 3,5-difluorophenyl isobutyl ester

InChI

InChI=1S/C20H28F2O4/c1-15(2)14-25-19(23)9-7-5-3-4-6-8-10-20(24)26-18-12-16(21)11-17(22)13-18/h11-13,15H,3-10,14H2,1-2H3

InChI Key

DBCSXXJYJFDXFL-UHFFFAOYSA-N

Formula

C20H28F2O4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc(F)cc(F)c1

Molecular Weight¹

370.43

• 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	1.0011		Relay (1.0) Calculated Property
ΔfG°	-649.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1231.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.03	kJ/mol	Joback Calculated Property
ΔvapH°	98.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-6.25		Relay (1.0) Calculated Property
logPoct/wat	5.190		Crippen Calculated Property
McVol	287.320	ml/mol	McGowan Calculated Property
Pc	1251.26	kPa	Joback Calculated Property
Inp	[2399.00; 2399.00]
Inp	2399.00		NIST
Inp	2399.00		NIST
Tboil	624.45	K	Relay (1.0) Calculated Property
Tc	813.05	K	Relay (1.0) Calculated Property
Tfus	317.30	K	Relay (1.0) Calculated Property
Vc	1.087	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[892.31; 968.74]	J/mol×K	[844.32; 1039.66]
Cp,gas	892.31	J/mol×K	844.32	Joback Calculated Property
Cp,gas	907.71	J/mol×K	876.88	Joback Calculated Property
Cp,gas	922.02	J/mol×K	909.43	Joback Calculated Property
Cp,gas	935.26	J/mol×K	941.99	Joback Calculated Property
Cp,gas	947.45	J/mol×K	974.54	Joback Calculated Property
Cp,gas	958.60	J/mol×K	1007.10	Joback Calculated Property
Cp,gas	968.74	J/mol×K	1039.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 3,5-difluorophenyl isobutyl ester.

Sources

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

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