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

InChI

InChI=1S/C14H17F3O2/c1-3-5-10(2)9-19-13(18)11-6-4-7-12(8-11)14(15,16)17/h4,6-8,10H,3,5,9H2,1-2H3

InChI Key

ABFGORYPNMAMKP-UHFFFAOYSA-N

Formula

C14H17F3O2

SMILES

CCCC(C)COC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

274.28

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.34	kJ/mol	Joback Calculated Property
logPoct/wat	4.298		Crippen Calculated Property
McVol	197.110	ml/mol	McGowan Calculated Property
Inp	[1506.00; 1506.00]
Inp	1506.00		NIST
Inp	1506.00		NIST
Tboil	541.25	K	Relay (1.0) Calculated Property
Tfus	268.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[515.79; 594.95]	J/mol×K	[603.94; 791.41]
Cp,gas	515.79	J/mol×K	603.94	Joback Calculated Property
Cp,gas	531.19	J/mol×K	635.18	Joback Calculated Property
Cp,gas	545.66	J/mol×K	666.43	Joback Calculated Property
Cp,gas	559.24	J/mol×K	697.67	Joback Calculated Property
Cp,gas	571.95	J/mol×K	728.92	Joback Calculated Property
Cp,gas	583.85	J/mol×K	760.16	Joback Calculated Property
Cp,gas	594.95	J/mol×K	791.41	Joback Calculated Property

Similar Compounds

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