Chemical Properties of Phthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester

InChI

InChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3

InChI Key

WILXQYBNWBITRF-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

CCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

394.38

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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	0.8614		Relay (1.0) Calculated Property
ΔfH°gas	-1257.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.88	kJ/mol	Joback Calculated Property
ΔvapH°	99.63	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	5.494		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1387.11	kPa	Joback Calculated Property
Inp	[2289.00; 2289.00]
Inp	2289.00		NIST
Inp	2289.00		NIST
Tboil	645.29	K	Relay (1.0) Calculated Property
Tc	869.65	K	Relay (1.0) Calculated Property
Tfus	285.08	K	Relay (1.0) Calculated Property
Vc	1.007	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[852.52; 915.86]	J/mol×K	[849.00; 1059.19]
Cp,gas	852.52	J/mol×K	849.00	Joback Calculated Property
Cp,gas	866.03	J/mol×K	884.03	Joback Calculated Property
Cp,gas	878.28	J/mol×K	919.06	Joback Calculated Property
Cp,gas	889.33	J/mol×K	954.10	Joback Calculated Property
Cp,gas	899.23	J/mol×K	989.13	Joback Calculated Property
Cp,gas	908.06	J/mol×K	1024.16	Joback Calculated Property
Cp,gas	915.86	J/mol×K	1059.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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