Chemical Properties of 4-Phenylbutan-2-ol trifluoroacetate

InChI

InChI=1S/C12H13F3O2/c1-9(17-11(16)12(13,14)15)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChI Key

RCNPYDZVSNUILB-UHFFFAOYSA-N

Formula

C12H13F3O2

SMILES

CC(CCc1ccccc1)OC(=O)C(F)(F)F

Molecular Weight¹

246.23

Other Names

• 2-Butanol, 4-phenyl-O-trifluoroacetyl-
• 2-trifluoroacetyloxy-4-phenylbutane
• 4-Phenyl-2-butanol trifluoroacetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[417.00; 491.80]	J/mol×K	[553.20; 744.07]
Cp,gas	417.00	J/mol×K	553.20	Joback Calculated Property
Cp,gas	431.67	J/mol×K	585.01	Joback Calculated Property
Cp,gas	445.41	J/mol×K	616.82	Joback Calculated Property
Cp,gas	458.26	J/mol×K	648.64	Joback Calculated Property
Cp,gas	470.25	J/mol×K	680.45	Joback Calculated Property
Cp,gas	481.42	J/mol×K	712.26	Joback Calculated Property
Cp,gas	491.80	J/mol×K	744.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Phenylbutan-2-ol trifluoroacetate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.