Chemical Properties of 4-Bromobenzyl alcohol, trifluoroacetate

InChI

InChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2

InChI Key

ANOPWAXGWOMPNH-UHFFFAOYSA-N

Formula

C9H6BrF3O2

SMILES

O=C(OCc1ccc(Br)cc1)C(F)(F)F

Molecular Weight¹

283.04

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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

Property	Value	Unit	Source
ΔfusH°	24.20	kJ/mol	Joback Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
logPoct/wat	3.055		Crippen Calculated Property
McVol	144.160	ml/mol	McGowan Calculated Property
Inp	[1272.00; 1272.00]
Inp	1272.00		NIST
Inp	1272.00		NIST
Tboil	493.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.16; 401.94]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.50100e+00
Coefficient B			8.65000e-01
Coefficient C			-6.27760e-04
Coefficient D			1.62200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.16	J/mol×K	273.00	Calculated Property
Cp,gas	237.13	J/mol×K	353.78	Calculated Property
Cp,gas	273.16	J/mol×K	434.56	Calculated Property
Cp,gas	303.75	J/mol×K	515.33	Calculated Property
Cp,gas	329.42	J/mol×K	596.11	Calculated Property
Cp,gas	350.69	J/mol×K	676.89	Calculated Property
Cp,gas	368.06	J/mol×K	757.67	Calculated Property
Cp,gas	382.05	J/mol×K	838.44	Calculated Property
Cp,gas	393.17	J/mol×K	919.22	Calculated Property
Cp,gas	401.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobenzyl alcohol, 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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