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

InChI

InChI=1S/C21H29F3O4/c1-2-16-27-18(25)14-10-5-3-4-6-11-15-19(26)28-20(21(22,23)24)17-12-8-7-9-13-17/h7-9,12-13,20H,2-6,10-11,14-16H2,1H3

InChI Key

RVVXQSQGXWWEPS-UHFFFAOYSA-N

Formula

C21H29F3O4

SMILES

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

Molecular Weight¹

402.45

• 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	0.9491		Relay (1.0) Calculated Property
ΔfG°	-813.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1505.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.06	kJ/mol	Joback Calculated Property
ΔvapH°	99.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	5.907		Crippen Calculated Property
McVol	303.180	ml/mol	McGowan Calculated Property
Pc	1173.63	kPa	Joback Calculated Property
Inp	[2261.00; 2261.00]
Inp	2261.00		NIST
Inp	2261.00		NIST
Tboil	621.94	K	Relay (1.0) Calculated Property
Tc	797.91	K	Relay (1.0) Calculated Property
Tfus	296.02	K	Relay (1.0) Calculated Property
Vc	1.115	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[960.99; 1038.57]	J/mol×K	[853.28; 1048.99]
Cp,gas	960.99	J/mol×K	853.28	Joback Calculated Property
Cp,gas	976.51	J/mol×K	885.90	Joback Calculated Property
Cp,gas	990.94	J/mol×K	918.52	Joback Calculated Property
Cp,gas	1004.31	J/mol×K	951.13	Joback Calculated Property
Cp,gas	1016.67	J/mol×K	983.75	Joback Calculated Property
Cp,gas	1028.08	J/mol×K	1016.37	Joback Calculated Property
Cp,gas	1038.57	J/mol×K	1048.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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