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

InChI

InChI=1S/C33H53F3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-28-39-30(37)26-21-15-12-13-16-22-27-31(38)40-32(33(34,35)36)29-24-19-18-20-25-29/h18-20,24-25,32H,2-17,21-23,26-28H2,1H3

InChI Key

VWSDPZVYLPTGPL-UHFFFAOYSA-N

Formula

C33H53F3O4

SMILES

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

Molecular Weight¹

570.77

• 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	1.3842		Relay (1.0) Calculated Property
ΔfG°	-712.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-1734.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	79.14	kJ/mol	Joback Calculated Property
ΔvapH°	144.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-8.84		Relay (1.0) Calculated Property
logPoct/wat	10.588		Crippen Calculated Property
McVol	472.260	ml/mol	McGowan Calculated Property
Pc	603.39	kPa	Joback Calculated Property
Inp	[3231.00; 3231.00]
Inp	3231.00		NIST
Inp	3231.00		NIST
Tboil	709.60	K	Relay (1.0) Calculated Property
Tc	894.28	K	Relay (1.0) Calculated Property
Tfus	321.86	K	Relay (1.0) Calculated Property
Vc	1.757	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1709.75; 1811.33]	J/mol×K	[1127.84; 1430.64]
Cp,gas	1709.75	J/mol×K	1127.84	Joback Calculated Property
Cp,gas	1731.70	J/mol×K	1178.31	Joback Calculated Property
Cp,gas	1751.26	J/mol×K	1228.77	Joback Calculated Property
Cp,gas	1768.72	J/mol×K	1279.24	Joback Calculated Property
Cp,gas	1784.37	J/mol×K	1329.71	Joback Calculated Property
Cp,gas	1798.48	J/mol×K	1380.17	Joback Calculated Property
Cp,gas	1811.33	J/mol×K	1430.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, pentadecyl 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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