Chemical Properties of Phenylacetic acid, 2-bromo-4-fluorophenyl ester

InChI

InChI=1S/C14H10BrFO2/c15-12-9-11(16)6-7-13(12)18-14(17)8-10-4-2-1-3-5-10/h1-7,9H,8H2

InChI Key

XMLJZNPMOWWODA-UHFFFAOYSA-N

Formula

C14H10BrFO2

SMILES

O=C(Cc1ccccc1)Oc1ccc(F)cc1Br

Molecular Weight¹

309.13

• 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).
• 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°	30.47	kJ/mol	Joback Calculated Property
ΔvapH°	86.01	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.736		Crippen Calculated Property
McVol	187.310	ml/mol	McGowan Calculated Property
Inp	[1960.00; 1960.00]
Inp	1960.00		NIST
Inp	1960.00		NIST
Tboil	602.69	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, 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	[456.84; 516.70]	J/mol×K	[724.76; 968.45]
Cp,gas	456.84	J/mol×K	724.76	Joback Calculated Property
Cp,gas	469.28	J/mol×K	765.37	Joback Calculated Property
Cp,gas	480.66	J/mol×K	805.99	Joback Calculated Property
Cp,gas	491.04	J/mol×K	846.60	Joback Calculated Property
Cp,gas	500.48	J/mol×K	887.22	Joback Calculated Property
Cp,gas	509.01	J/mol×K	927.83	Joback Calculated Property
Cp,gas	516.70	J/mol×K	968.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenylacetic acid, 2-bromo-4-fluorophenyl 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.