Chemical Properties of 4-Bromobutyric acid, pentafluorophenyl ester

InChI

InChI=1S/C10H6BrF5O2/c11-3-1-2-4(17)18-10-8(15)6(13)5(12)7(14)9(10)16/h1-3H2

InChI Key

WBMIQBCBWZHXQZ-UHFFFAOYSA-N

Formula

C10H6BrF5O2

SMILES

O=C(CCCBr)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

333.05

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.81	kJ/mol	Joback Calculated Property
logPoct/wat	3.463		Crippen Calculated Property
McVol	161.790	ml/mol	McGowan Calculated Property
Inp	[1473.00; 1473.00]
Inp	1473.00		NIST
Inp	1473.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.43; 454.04]	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			9.54430e+01
Coefficient B			6.19800e-01
Coefficient C			-2.75000e-04
Coefficient D			1.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.43	J/mol×K	273.00	Calculated Property
Cp,gas	280.91	J/mol×K	353.78	Calculated Property
Cp,gas	313.98	J/mol×K	434.56	Calculated Property
Cp,gas	343.70	J/mol×K	515.33	Calculated Property
Cp,gas	370.12	J/mol×K	596.11	Calculated Property
Cp,gas	393.26	J/mol×K	676.89	Calculated Property
Cp,gas	413.18	J/mol×K	757.67	Calculated Property
Cp,gas	429.92	J/mol×K	838.44	Calculated Property
Cp,gas	443.53	J/mol×K	919.22	Calculated Property
Cp,gas	454.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

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