Chemical Properties of Propanoic acid, 3-bromo-, methyl ester (CAS 3395-91-3)

InChI

InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

InChI Key

KQEVIFKPZOGBMZ-UHFFFAOYSA-N

Formula

C4H7BrO2

SMILES

COC(=O)CCBr

Molecular Weight¹

167.00

CAS

3395-91-3

Other Names

• Propionic acid, 3-bromo-, methyl ester
• «beta»-Bromopropionic acid, methyl ester
• Methyl «beta»-bromopropionate
• Methyl 3-bromopropanoate
• Methyl 3-bromopropionate
• 3-Bromopropionic acid methyl ester

• 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.
• I : 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	0.4879		Relay (1.0) Calculated Property
ΔfH°gas	-408.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.77	kJ/mol	Joback Calculated Property
ΔvapH°	52.81	kJ/mol	Relay (1.0) Calculated Property
IE	10.25	eV	Relay (1.0) Calculated Property
log10WS	-0.83		Relay (1.0) Calculated Property
logPoct/wat	0.944		Crippen Calculated Property
McVol	92.160	ml/mol	McGowan Calculated Property
Pc	4283.05	kPa	Joback Calculated Property
Inp	[902.00; 902.00]
Inp	902.00		NIST
Inp	902.00		NIST
I	[1435.00; 1435.00]
I	1435.00		NIST
I	1435.00		NIST
Tboil	441.32	K	Relay (1.0) Calculated Property
Tc	626.59	K	Relay (1.0) Calculated Property
Tfus	229.83	K	Relay (1.0) Calculated Property
Vc	0.329	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	[156.94; 196.52]	J/mol×K	[415.50; 610.58]
Cp,gas	156.94	J/mol×K	415.50	Joback Calculated Property
Cp,gas	164.33	J/mol×K	448.01	Joback Calculated Property
Cp,gas	171.41	J/mol×K	480.53	Joback Calculated Property
Cp,gas	178.16	J/mol×K	513.04	Joback Calculated Property
Cp,gas	184.59	J/mol×K	545.56	Joback Calculated Property
Cp,gas	190.71	J/mol×K	578.07	Joback Calculated Property
Cp,gas	196.52	J/mol×K	610.58	Joback Calculated Property
η	[0.0003605; 0.0042569]	Pa×s	[236.97; 415.50]
η	0.0042569	Pa×s	236.97	Joback Calculated Property
η	0.0022425	Pa×s	266.73	Joback Calculated Property
η	0.0013435	Pa×s	296.48	Joback Calculated Property
η	0.0008837	Pa×s	326.24	Joback Calculated Property
η	0.0006235	Pa×s	355.99	Joback Calculated Property
η	0.0004642	Pa×s	385.75	Joback Calculated Property
η	0.0003605	Pa×s	415.50	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Propanoic acid, 3-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.
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