Chemical Properties of Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-ethylphenyl ester

InChI

InChI=1S/C16H19F3O4/c1-3-12-6-4-7-13(10-12)23-15(21)9-5-8-14(20)22-11(2)16(17,18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3

InChI Key

BZAXJBYGJBDVSB-UHFFFAOYSA-N

Formula

C16H19F3O4

SMILES

CCc1cccc(OC(=O)CCCC(=O)OC(C)C(F)(F)F)c1

Molecular Weight¹

332.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.89	kJ/mol	Joback Calculated Property
logPoct/wat	3.819		Crippen Calculated Property
McVol	232.730	ml/mol	McGowan Calculated Property
Inp	[1825.00; 1825.00]
Inp	1825.00		NIST
Inp	1825.00		NIST
Tboil	578.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.69; 762.65]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.16740e+01
Coefficient B			1.44294e+00
Coefficient C			-8.45760e-04
Coefficient D			1.53800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.69	J/mol×K	273.00	Calculated Property
Cp,gas	423.11	J/mol×K	353.78	Calculated Property
Cp,gas	491.62	J/mol×K	434.56	Calculated Property
Cp,gas	551.71	J/mol×K	515.33	Calculated Property
Cp,gas	603.87	J/mol×K	596.11	Calculated Property
Cp,gas	648.57	J/mol×K	676.89	Calculated Property
Cp,gas	686.32	J/mol×K	757.67	Calculated Property
Cp,gas	717.59	J/mol×K	838.44	Calculated Property
Cp,gas	742.87	J/mol×K	919.22	Calculated Property
Cp,gas	762.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-ethylphenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.