Chemical Properties of Propanoic acid, 2-bromo-, methyl ester (CAS 5445-17-0)

InChI

InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3

InChI Key

ACEONLNNWKIPTM-UHFFFAOYSA-N

Formula

C4H7BrO2

SMILES

COC(=O)C(C)Br

Molecular Weight¹

167.00

CAS

5445-17-0

Other Names

• Methyl «alpha»-bromopropionate
• Methyl dl-2-bromopropionate
• Methyl 2-bromopropanoate
• Methyl 2-bromopropionate
• Propionic acid, 2-bromo-, methyl ester
• 2-Bromopropanoic acid methyl ester
• 2-Bromopropionic 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_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	0.4075		Relay (1.0) Calculated Property
ΔfG°	-239.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.66	kJ/mol	Joback Calculated Property
ΔvapH°	44.84	kJ/mol	Relay (1.0) Calculated Property
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-0.69		Relay (1.0) Calculated Property
logPoct/wat	0.943		Crippen Calculated Property
McVol	92.160	ml/mol	McGowan Calculated Property
Pc	4571.55	kPa	Joback Calculated Property
Inp	[824.00; 838.00]
Inp	838.00		NIST
Inp	836.00		NIST
Inp	824.00		NIST
Inp	838.00		NIST
Tboil	415.70	K	Relay (1.0) Calculated Property
Tc	596.74	K	Relay (1.0) Calculated Property
Tfus	264.31	K	Relay (1.0) Calculated Property
Vc	0.332	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.91; 198.37]	J/mol×K	[432.93; 636.61]
Cp,gas	158.91	J/mol×K	432.93	Joback Calculated Property
Cp,gas	166.23	J/mol×K	466.88	Joback Calculated Property
Cp,gas	173.25	J/mol×K	500.82	Joback Calculated Property
Cp,gas	179.98	J/mol×K	534.77	Joback Calculated Property
Cp,gas	186.40	J/mol×K	568.72	Joback Calculated Property
Cp,gas	192.53	J/mol×K	602.66	Joback Calculated Property
Cp,gas	198.37	J/mol×K	636.61	Joback Calculated Property
η	[0.0003612; 0.0035651]	Pa×s	[251.80; 432.93]
η	0.0035651	Pa×s	251.80	Joback Calculated Property
η	0.0019845	Pa×s	281.99	Joback Calculated Property
η	0.0012371	Pa×s	312.18	Joback Calculated Property
η	0.0008383	Pa×s	342.37	Joback Calculated Property
η	0.0006050	Pa×s	372.55	Joback Calculated Property
η	0.0004585	Pa×s	402.74	Joback Calculated Property
η	0.0003612	Pa×s	432.93	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Propanoic acid, 2-bromo-, methyl ester.

Sources

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

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