Chemical Properties of Benzoic acid, 4-bromo-, methyl ester (CAS 619-42-1)

InChI

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

InChI Key

CZNGTXVOZOWWKM-UHFFFAOYSA-N

Formula

C8H7BrO2

SMILES

COC(=O)c1ccc(Br)cc1

Molecular Weight¹

215.04

CAS

619-42-1

Other Names

• 4-Bromobenzoic acid, methyl ester
• Benzoic acid, p-bromo-, methyl ester
• methyl 4-bromobenzoate
• methyl p-bromobenzoate
• p-Bromobenzoic acid, methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_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	0.4810		Relay (1.0) Calculated Property
ΔfG°	-100.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-257.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.20	kJ/mol	Joback Calculated Property
ΔvapH°	72.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	NIST
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	2.236		Crippen Calculated Property
McVol	124.760	ml/mol	McGowan Calculated Property
Pc	4135.61	kPa	Joback Calculated Property
Inp	[1336.00; 1336.00]
Inp	1336.00		NIST
Inp	1336.00		NIST
Inp	1336.00		NIST
Tboil	524.05	K	Relay (1.0) Calculated Property
Tc	734.12	K	Relay (1.0) Calculated Property
Tfus	351.22	K	The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
Vc	0.439	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.83; 298.81]	J/mol×K	[556.55; 792.86]
Cp,gas	246.83	J/mol×K	556.55	Joback Calculated Property
Cp,gas	257.12	J/mol×K	595.93	Joback Calculated Property
Cp,gas	266.74	J/mol×K	635.32	Joback Calculated Property
Cp,gas	275.70	J/mol×K	674.70	Joback Calculated Property
Cp,gas	284.02	J/mol×K	714.09	Joback Calculated Property
Cp,gas	291.72	J/mol×K	753.47	Joback Calculated Property
Cp,gas	298.81	J/mol×K	792.86	Joback Calculated Property
η	[0.0002598; 0.0015564]	Pa×s	[350.82; 556.55]
η	0.0015564	Pa×s	350.82	Joback Calculated Property
η	0.0010113	Pa×s	385.11	Joback Calculated Property
η	0.0007051	Pa×s	419.40	Joback Calculated Property
η	0.0005191	Pa×s	453.69	Joback Calculated Property
η	0.0003990	Pa×s	487.97	Joback Calculated Property
η	0.0003175	Pa×s	522.26	Joback Calculated Property
η	0.0002598	Pa×s	556.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-bromo-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
• Joback Method
• McGowan Method
• NIST Webbook

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