Chemical Properties of Glutaric acid, butyl 1-phenyl-2,2,2-trifluoroethyl ester

InChI

InChI=1S/C17H21F3O4/c1-2-3-12-23-14(21)10-7-11-15(22)24-16(17(18,19)20)13-8-5-4-6-9-13/h4-6,8-9,16H,2-3,7,10-12H2,1H3

InChI Key

XNDZVANFESWUQL-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCCCOC(=O)CCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

346.34

• 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	0.7838		Relay (1.0) Calculated Property
ΔfH°gas	-1428.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.87	kJ/mol	Joback Calculated Property
ΔvapH°	87.67	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	4.347		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1460.13	kPa	Joback Calculated Property
Inp	[1974.00; 1974.00]
Inp	1974.00		NIST
Inp	1974.00		NIST
Tboil	583.25	K	Relay (1.0) Calculated Property
Tc	761.95	K	Relay (1.0) Calculated Property
Tfus	273.66	K	Relay (1.0) Calculated Property
Vc	0.898	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	[719.25; 793.67]	J/mol×K	[725.82; 912.79]
Cp,gas	719.25	J/mol×K	725.82	Joback Calculated Property
Cp,gas	734.13	J/mol×K	756.98	Joback Calculated Property
Cp,gas	747.98	J/mol×K	788.14	Joback Calculated Property
Cp,gas	760.82	J/mol×K	819.30	Joback Calculated Property
Cp,gas	772.69	J/mol×K	850.47	Joback Calculated Property
Cp,gas	783.63	J/mol×K	881.63	Joback Calculated Property
Cp,gas	793.67	J/mol×K	912.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, butyl 1-phenyl-2,2,2-trifluoroethyl 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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