Chemical Properties of Acetic acid, bromo-, methyl ester (CAS 96-32-2)

InChI

InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3

InChI Key

YDCHPLOFQATIDS-UHFFFAOYSA-N

Formula

C3H5BrO2

SMILES

COC(=O)CBr

Molecular Weight¹

152.97

CAS

96-32-2

Other Names

• Bromoacetic acid methyl ester
• Methyl «alpha»-bromoacetate
• Methyl bromoacetate
• Methyl 2-bromoacetate
• Methyl monobromoacetate
• Methylester kyseliny bromoctove
• UN 2643
• Acetic acid, 2-bromo-, methyl ester
• NSC 2642

• 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	0.4414		Relay (1.0) Calculated Property
ΔfH°gas	-389.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.18	kJ/mol	Joback Calculated Property
ΔvapH°	45.79	kJ/mol	Relay (1.0) Calculated Property
IE	10.37 ± 0.05	eV	NIST
log10WS	-0.65		Relay (1.0) Calculated Property
logPoct/wat	0.554		Crippen Calculated Property
McVol	78.070	ml/mol	McGowan Calculated Property
Pc	4876.56	kPa	Joback Calculated Property
Inp	[793.00; 810.00]
Inp	810.00		NIST
Inp	800.20		NIST
Inp	793.00		NIST
Inp	793.00		NIST
Inp	810.00		NIST
Tboil	417.00	K	NIST
Tc	622.18	K	Relay (1.0) Calculated Property
Tfus	244.30	K	Relay (1.0) Calculated Property
Vc	0.284	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	[122.82; 154.14]	J/mol×K	[392.62; 589.36]
Cp,gas	122.82	J/mol×K	392.62	Joback Calculated Property
Cp,gas	128.65	J/mol×K	425.41	Joback Calculated Property
Cp,gas	134.24	J/mol×K	458.20	Joback Calculated Property
Cp,gas	139.58	J/mol×K	490.99	Joback Calculated Property
Cp,gas	144.68	J/mol×K	523.78	Joback Calculated Property
Cp,gas	149.53	J/mol×K	556.57	Joback Calculated Property
Cp,gas	154.14	J/mol×K	589.36	Joback Calculated Property
η	[0.0003837; 0.0041768]	Pa×s	[225.70; 392.62]
η	0.0041768	Pa×s	225.70	Joback Calculated Property
η	0.0022554	Pa×s	253.52	Joback Calculated Property
η	0.0013757	Pa×s	281.34	Joback Calculated Property
η	0.0009172	Pa×s	309.16	Joback Calculated Property
η	0.0006539	Pa×s	336.98	Joback Calculated Property
η	0.0004908	Pa×s	364.80	Joback Calculated Property
η	0.0003837	Pa×s	392.62	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.