Chemical Properties of Glutaric acid, 2-fluoro-6-(trifluoromethyl)benzyl propyl ester

InChI

InChI=1S/C16H18F4O4/c1-2-9-23-14(21)7-4-8-15(22)24-10-11-12(16(18,19)20)5-3-6-13(11)17/h3,5-6H,2,4,7-10H2,1H3

InChI Key

MOVNVRWCKFTSSI-UHFFFAOYSA-N

Formula

C16H18F4O4

SMILES

CCCOC(=O)CCCC(=O)OCc1c(F)cccc1C(F)(F)F

Molecular Weight¹

350.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.10	kJ/mol	Joback Calculated Property
ΔvapH°	83.07	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.011		Crippen Calculated Property
McVol	234.500	ml/mol	McGowan Calculated Property
Inp	[2103.00; 2103.00]
Inp	2103.00		NIST
Inp	2103.00		NIST
Tboil	589.74	K	Relay (1.0) Calculated Property
Tfus	301.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[356.76; 766.15]	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			3.37460e+01
Coefficient B			1.38932e+00
Coefficient C			-7.91920e-04
Coefficient D			1.35000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	356.76	J/mol×K	273.00	Calculated Property
Cp,gas	432.12	J/mol×K	353.78	Calculated Property
Cp,gas	499.02	J/mol×K	434.56	Calculated Property
Cp,gas	557.88	J/mol×K	515.33	Calculated Property
Cp,gas	609.12	J/mol×K	596.11	Calculated Property
Cp,gas	653.19	J/mol×K	676.89	Calculated Property
Cp,gas	690.50	J/mol×K	757.67	Calculated Property
Cp,gas	721.47	J/mol×K	838.44	Calculated Property
Cp,gas	746.55	J/mol×K	919.22	Calculated Property
Cp,gas	766.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-fluoro-6-(trifluoromethyl)benzyl propyl 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.
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