Chemical Properties of Benzoic acid, 3-bromo-, methyl ester

InChI

InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

InChI Key

KMFJVYMFCAIRAN-UHFFFAOYSA-N

Formula

C8H7BrO2

SMILES

COC(=O)c1cccc(Br)c1

Molecular Weight¹

215.05

Other Names

• Methyl 3-bromobenzoate
• m-Bromobenzoic acid methyl ester
• Benzoic acid, m-bromo-, methyl ester
• Methyl m-bromobenzoate
• 3-Bromobenzoic acid, methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4753		Relay (1.0) Calculated Property
ΔfH°gas	-253.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.78	kJ/mol	Joback Calculated Property
ΔvapH°	70.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-3.30		Relay (1.0) Calculated Property
logPoct/wat	2.236		Crippen Calculated Property
McVol	124.760	ml/mol	McGowan Calculated Property
Pc	3925.85	kPa	Joback Calculated Property
Inp	[1340.00; 1340.00]
Inp	1340.00		NIST
Inp	1340.00		NIST
Inp	1340.00		NIST
Tboil	519.51	K	Relay (1.0) Calculated Property
Tc	742.28	K	Relay (1.0) Calculated Property
Tfus	304.50 ± 0.50	K	NIST
Vc	0.443	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.95; 298.04]	J/mol×K	[538.68; 772.45]
Cp,gas	244.95	J/mol×K	538.68	Joback Calculated Property
Cp,gas	255.59	J/mol×K	577.64	Joback Calculated Property
Cp,gas	265.48	J/mol×K	616.60	Joback Calculated Property
Cp,gas	274.65	J/mol×K	655.56	Joback Calculated Property
Cp,gas	283.12	J/mol×K	694.53	Joback Calculated Property
Cp,gas	290.91	J/mol×K	733.49	Joback Calculated Property
Cp,gas	298.04	J/mol×K	772.45	Joback Calculated Property
η	[0.0002377; 0.0020734]	Pa×s	[320.99; 538.68]
η	0.0020734	Pa×s	320.99	Joback Calculated Property
η	0.0012031	Pa×s	357.27	Joback Calculated Property
η	0.0007718	Pa×s	393.55	Joback Calculated Property
η	0.0005337	Pa×s	429.83	Joback Calculated Property
η	0.0003908	Pa×s	466.12	Joback Calculated Property
η	0.0002994	Pa×s	502.40	Joback Calculated Property
η	0.0002377	Pa×s	538.68	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[395.60; 395.70]	K	[2.00; 2.00]
Tboilr	395.70	K	2.00	NIST
Tboilr	395.60	K	2.00	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 3-bromo-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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