Chemical Properties of 4-(Trifluoromethyl)benzoic acid, 3-methylbut-2-enyl ester

InChI

InChI=1S/C13H13F3O2/c1-9(2)7-8-18-12(17)10-3-5-11(6-4-10)13(14,15)16/h3-7H,8H2,1-2H3

InChI Key

YKNOOVRCQWZGKB-UHFFFAOYSA-N

Formula

C13H13F3O2

SMILES

CC(C)=CCOC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

258.24

• 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°	26.58	kJ/mol	Joback Calculated Property
logPoct/wat	3.828		Crippen Calculated Property
McVol	178.720	ml/mol	McGowan Calculated Property
Inp	[1430.00; 1430.00]
Inp	1430.00		NIST
Inp	1430.00		NIST
Tboil	527.46	K	Relay (1.0) Calculated Property
Tfus	325.46	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	[450.07; 520.95]	J/mol×K	[603.41; 802.42]
Cp,gas	450.07	J/mol×K	603.41	Joback Calculated Property
Cp,gas	463.97	J/mol×K	636.58	Joback Calculated Property
Cp,gas	476.97	J/mol×K	669.75	Joback Calculated Property
Cp,gas	489.12	J/mol×K	702.92	Joback Calculated Property
Cp,gas	500.47	J/mol×K	736.09	Joback Calculated Property
Cp,gas	511.06	J/mol×K	769.25	Joback Calculated Property
Cp,gas	520.95	J/mol×K	802.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Trifluoromethyl)benzoic acid, 3-methylbut-2-enyl 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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