Chemical Properties of 3-Trifluoromethylbenzoic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3

InChI Key

BQMCGHSTKXWCNK-UHFFFAOYSA-N

Formula

C12H9F3O2

SMILES

C#CC(C)OC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

242.19

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.55	kJ/mol	Joback Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	2.884		Crippen Calculated Property
McVol	160.330	ml/mol	McGowan Calculated Property
Inp	[1251.00; 1251.00]
Inp	1251.00		NIST
Inp	1251.00		NIST
Tboil	496.84	K	Relay (1.0) Calculated Property
Tfus	311.40	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 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	[382.80; 446.84]	J/mol×K	[566.17; 773.39]
Cp,gas	382.80	J/mol×K	566.17	Joback Calculated Property
Cp,gas	395.53	J/mol×K	600.71	Joback Calculated Property
Cp,gas	407.38	J/mol×K	635.24	Joback Calculated Property
Cp,gas	418.39	J/mol×K	669.78	Joback Calculated Property
Cp,gas	428.61	J/mol×K	704.31	Joback Calculated Property
Cp,gas	438.08	J/mol×K	738.85	Joback Calculated Property
Cp,gas	446.84	J/mol×K	773.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, but-3-yn-2-yl 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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