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

InChI

InChI=1S/C26H39F3O4/c1-2-3-4-5-10-16-21-32-23(30)19-14-8-6-7-9-15-20-24(31)33-25(26(27,28)29)22-17-12-11-13-18-22/h11-13,17-18,25H,2-10,14-16,19-21H2,1H3

InChI Key

XRNQLQOVXYAXLB-UHFFFAOYSA-N

Formula

C26H39F3O4

SMILES

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

Molecular Weight¹

472.58

• 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	1.1332		Relay (1.0) Calculated Property
ΔfG°	-771.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1599.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.01	kJ/mol	Joback Calculated Property
ΔvapH°	117.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-6.92		Relay (1.0) Calculated Property
logPoct/wat	7.858		Crippen Calculated Property
McVol	373.630	ml/mol	McGowan Calculated Property
Pc	865.56	kPa	Joback Calculated Property
Inp	[2693.00; 2693.00]
Inp	2693.00		NIST
Inp	2693.00		NIST
Tboil	661.02	K	Relay (1.0) Calculated Property
Tc	843.60	K	Relay (1.0) Calculated Property
Tfus	306.31	K	Relay (1.0) Calculated Property
Vc	1.381	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1265.02; 1349.36]	J/mol×K	[967.68; 1186.64]
Cp,gas	1265.02	J/mol×K	967.68	Joback Calculated Property
Cp,gas	1282.33	J/mol×K	1004.17	Joback Calculated Property
Cp,gas	1298.23	J/mol×K	1040.67	Joback Calculated Property
Cp,gas	1312.80	J/mol×K	1077.16	Joback Calculated Property
Cp,gas	1326.12	J/mol×K	1113.65	Joback Calculated Property
Cp,gas	1338.28	J/mol×K	1150.14	Joback Calculated Property
Cp,gas	1349.36	J/mol×K	1186.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, octyl 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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