Chemical Properties of Benzoic acid, 3-bromo- (CAS 585-76-2)

InChI

InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

VOIZNVUXCQLQHS-UHFFFAOYSA-N

Formula

C7H5BrO2

SMILES

O=C(O)c1cccc(Br)c1

Molecular Weight¹

201.02

CAS

585-76-2

Other Names

• 3-bromobenzoic acid
• Benzoic acid, m-bromo-
• m-bromobenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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	0.6497		Relay (1.0) Calculated Property
ΔcH°solid	[-3101.60; -3074.40]	kJ/mol
ΔcH°solid	-3101.60 ± 1.50	kJ/mol	NIST
ΔcH°solid	-3074.40 ± 0.80	kJ/mol	NIST
ΔfG°	-218.75	kJ/mol	Joback Calculated Property
ΔfH°gas	[-289.70; -268.30]	kJ/mol
ΔfH°gas	-268.30 ± 1.50	kJ/mol	NIST
ΔfH°gas	-289.70 ± 1.60	kJ/mol	NIST
ΔfH°solid	[-394.70; -367.50]	kJ/mol
ΔfH°solid	-367.50 ± 1.50	kJ/mol	NIST
ΔfH°solid	-394.70 ± 1.20	kJ/mol	NIST
ΔfusH°	24.91	kJ/mol	Thermodynamic study of the sublimation of six halobenzoic acids
ΔsubH°	[99.20; 105.90]	kJ/mol
ΔsubH°	105.90 ± 0.70	kJ/mol	NIST
ΔsubH°	99.20 ± 0.20	kJ/mol	NIST
ΔsubH°	105.00 ± 1.10	kJ/mol	NIST
ΔsubH°	105.00 ± 1.10	kJ/mol	NIST
ΔvapH°	89.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.70 ± 0.20	eV	NIST
log10WS	-2.76		Relay (1.0) Calculated Property
logPoct/wat	2.147		Crippen Calculated Property
McVol	110.670	ml/mol	McGowan Calculated Property
Pc	4987.39	kPa	Joback Calculated Property
Inp	1425.00		NIST
Tboil	553.00	K	NIST
Tc	815.26	K	Relay (1.0) Calculated Property
Tfus	[427.00; 428.00]	K
Tfus	428.00	K	NIST
Tfus	427.00 ± 4.00	K	NIST
Vc	0.386	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[126.88; 278.75]	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			-1.02900e+01
Coefficient B			6.19400e-01
Coefficient C			-4.65160e-04
Coefficient D			1.34800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.88	J/mol×K	273.00	Calculated Property
Cp,gas	156.59	J/mol×K	353.78	Calculated Property
Cp,gas	182.10	J/mol×K	434.56	Calculated Property
Cp,gas	203.82	J/mol×K	515.33	Calculated Property
Cp,gas	222.20	J/mol×K	596.11	Calculated Property
Cp,gas	237.65	J/mol×K	676.89	Calculated Property
Cp,gas	250.61	J/mol×K	757.67	Calculated Property
Cp,gas	261.49	J/mol×K	838.44	Calculated Property
Cp,gas	270.73	J/mol×K	919.22	Calculated Property
Cp,gas	278.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011054; 0.0002941]	Pa×s	[427.50; 595.63]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.14986e+01
Coefficient B			2.00544e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			427.50
Temperature range, max.			595.63
η	0.0011054	Pa×s	427.50	Calculated Property
η	0.0009083	Pa×s	446.18	Calculated Property
η	0.0007582	Pa×s	464.86	Calculated Property
η	0.0006418	Pa×s	483.54	Calculated Property
η	0.0005501	Pa×s	502.23	Calculated Property
η	0.0004767	Pa×s	520.91	Calculated Property
η	0.0004172	Pa×s	539.59	Calculated Property
η	0.0003684	Pa×s	558.27	Calculated Property
η	0.0003279	Pa×s	576.95	Calculated Property
η	0.0002941	Pa×s	595.63	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermodynamic study of the sublimation of six halobenzoic acids
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.