Chemical Properties of Bromoacetic acid (CAS 79-08-3)

InChI

InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

InChI Key

KDPAWGWELVVRCH-UHFFFAOYSA-N

Formula

C2H3O2Br

SMILES

O=C(O)CBr

Molecular Weight¹

138.95

CAS

79-08-3

Other Names

• 2-Bromoacetic acid
• ALPHA-BROMOACETIC ACID
• Acetic acid, 2-bromo-
• Acide bromacetique
• Bromoethanoic acid
• CH2BrCOOH
• Kyselina bromoctova
• Monobromessigsaeure
• Monobromoacetic acid
• NSC 141
• To NTU
• UN 1938
• «alpha»-Bromoacetic acid
• «alpha»-Bromoethanoic acid

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• 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	0.6447		Relay (1.0) Calculated Property
ΔfG°	-363.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-415.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.36	kJ/mol	Joback Calculated Property
ΔsubH°	83.50 ± 3.00	kJ/mol	NIST
ΔvapH°	62.79	kJ/mol	Relay (1.0) Calculated Property
IE	[10.40; 11.00]	eV
IE	10.40	eV	NIST
IE	11.00	eV	NIST
log10WS	0.38		Relay (1.0) Calculated Property
logPoct/wat	0.466		Crippen Calculated Property
McVol	63.980	ml/mol	McGowan Calculated Property
Pc	6379.57	kPa	Joback Calculated Property
Tboil	[479.20; 481.20]	K
Tboil	479.20	K	NIST
Tboil	481.20	K	NIST
Tboil	481.00	K	NIST
Tc	714.43	K	Relay (1.0) Calculated Property
Tfus	[323.00; 323.15]	K
Tfus	323.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	323.00	K	NIST
Vc	0.237	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[75.52; 142.36]	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			1.38610e+01
Coefficient B			2.82800e-01
Coefficient C			-2.29000e-04
Coefficient D			7.47000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	75.52	J/mol×K	273.00	Calculated Property
Cp,gas	88.56	J/mol×K	353.78	Calculated Property
Cp,gas	99.64	J/mol×K	434.56	Calculated Property
Cp,gas	109.01	J/mol×K	515.33	Calculated Property
Cp,gas	116.89	J/mol×K	596.11	Calculated Property
Cp,gas	123.53	J/mol×K	676.89	Calculated Property
Cp,gas	129.16	J/mol×K	757.67	Calculated Property
Cp,gas	134.02	J/mol×K	838.44	Calculated Property
Cp,gas	138.34	J/mol×K	919.22	Calculated Property
Cp,gas	142.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018779; 0.0004147]	Pa×s	[323.07; 471.15]	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			-1.10829e+01
Coefficient B			1.55248e+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.			323.07
Temperature range, max.			471.15
η	0.0018779	Pa×s	323.07	Calculated Property
η	0.0014878	Pa×s	339.53	Calculated Property
η	0.0012044	Pa×s	355.98	Calculated Property
η	0.0009933	Pa×s	372.43	Calculated Property
η	0.0008327	Pa×s	388.89	Calculated Property
η	0.0007082	Pa×s	405.34	Calculated Property
η	0.0006099	Pa×s	421.79	Calculated Property
η	0.0005312	Pa×s	438.25	Calculated Property
η	0.0004673	Pa×s	454.70	Calculated Property
η	0.0004147	Pa×s	471.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.19]	kPa	[327.15; 481.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			4.66739e+01
Coefficient B			-8.12419e+03
Coefficient C			-4.16026e+00
Coefficient D			2.25727e-06
Coefficient E			0.00000e+00
Temperature range, min.			327.15
Temperature range, max.			481.15
Pvap	0.13	kPa	327.15	Calculated Property
Pvap	0.38	kPa	344.26	Calculated Property
Pvap	0.98	kPa	361.37	Calculated Property
Pvap	2.31	kPa	378.48	Calculated Property
Pvap	5.01	kPa	395.59	Calculated Property
Pvap	10.15	kPa	412.71	Calculated Property
Pvap	19.38	kPa	429.82	Calculated Property
Pvap	35.14	kPa	446.93	Calculated Property
Pvap	60.86	kPa	464.04	Calculated Property
Pvap	101.19	kPa	481.15	Calculated Property

Similar Compounds

Find more compounds similar to Bromoacetic acid.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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