Chemical Properties of 2-Trifluoromethylbenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H15F3O2/c1-9(2)7-8-18-12(17)10-5-3-4-6-11(10)13(14,15)16/h3-6,9H,7-8H2,1-2H3

InChI Key

BQOOQUDGHPAWEX-UHFFFAOYSA-N

Formula

C13H15F3O2

SMILES

CC(C)CCOC(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

260.25

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1029.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.75	kJ/mol	Joback Calculated Property
ΔvapH°	65.36	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.16		Relay (1.0) Calculated Property
logPoct/wat	3.908		Crippen Calculated Property
McVol	183.020	ml/mol	McGowan Calculated Property
Pc	1970.05	kPa	Joback Calculated Property
Inp	[1455.00; 1455.00]
Inp	1455.00		NIST
Inp	1455.00		NIST
Tboil	521.42	K	Relay (1.0) Calculated Property
Tfus	246.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[465.64; 542.21]	J/mol×K	[581.06; 770.63]
Cp,gas	465.64	J/mol×K	581.06	Joback Calculated Property
Cp,gas	480.57	J/mol×K	612.66	Joback Calculated Property
Cp,gas	494.58	J/mol×K	644.25	Joback Calculated Property
Cp,gas	507.72	J/mol×K	675.85	Joback Calculated Property
Cp,gas	520.02	J/mol×K	707.44	Joback Calculated Property
Cp,gas	531.50	J/mol×K	739.04	Joback Calculated Property
Cp,gas	542.21	J/mol×K	770.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, 3-methylbutyl 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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