Chemical Properties of Glutaric acid, isobutyl 2-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C17H21F3O4/c1-12(2)10-23-15(21)8-5-9-16(22)24-11-13-6-3-4-7-14(13)17(18,19)20/h3-4,6-7,12H,5,8-11H2,1-2H3

InChI Key

WPVMYOZQNLBFMO-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CC(C)COC(=O)CCCC(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

346.34

• 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).
• 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
ΔfH°gas	-1417.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.48	kJ/mol	Joback Calculated Property
ΔvapH°	83.92	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.12		Relay (1.0) Calculated Property
logPoct/wat	4.118		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Inp	[2171.00; 2171.00]
Inp	2171.00		NIST
Inp	2171.00		NIST
Tboil	600.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[718.62; 792.38]	J/mol×K	[730.80; 918.61]
Cp,gas	718.62	J/mol×K	730.80	Joback Calculated Property
Cp,gas	733.36	J/mol×K	762.10	Joback Calculated Property
Cp,gas	747.09	J/mol×K	793.40	Joback Calculated Property
Cp,gas	759.82	J/mol×K	824.71	Joback Calculated Property
Cp,gas	771.60	J/mol×K	856.01	Joback Calculated Property
Cp,gas	782.44	J/mol×K	887.31	Joback Calculated Property
Cp,gas	792.38	J/mol×K	918.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, isobutyl 2-(trifluoromethyl)benzyl 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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