Chemical Properties of Propanedioic acid, bromo-, diethyl ester (CAS 685-87-0)

InChI

InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

InChI Key

FNJVDWXUKLTFFL-UHFFFAOYSA-N

Formula

C7H11BrO4

SMILES

CCOC(=O)C(Br)C(=O)OCC

Molecular Weight¹

239.06

CAS

685-87-0

Other Names

• Bromomalonic acid diethyl ester
• Diethyl 2-bromomalonate
• Diethyl «alpha»-bromomalonate
• Ethyl bromomalonate
• diethyl bromomalonate
• malonic acid, bromo-, diethyl ester
• «alpha»-Bromomalonic 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).
• 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	0.5638		Relay (1.0) Calculated Property
ΔfG°	-600.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-803.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.39	kJ/mol	Joback Calculated Property
ΔvapH°	67.69	kJ/mol	Relay (1.0) Calculated Property
IE	10.02	eV	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	0.876		Crippen Calculated Property
McVol	141.870	ml/mol	McGowan Calculated Property
Pc	3076.16	kPa	Joback Calculated Property
Tboil	507.20	K	NIST
Tc	681.54	K	Relay (1.0) Calculated Property
Tfus	285.15	K	Relay (1.0) Calculated Property
Vc	0.522	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[308.27; 364.13]	J/mol×K	[541.92; 739.97]
Cp,gas	308.27	J/mol×K	541.92	Joback Calculated Property
Cp,gas	318.99	J/mol×K	574.93	Joback Calculated Property
Cp,gas	329.15	J/mol×K	607.94	Joback Calculated Property
Cp,gas	338.74	J/mol×K	640.94	Joback Calculated Property
Cp,gas	347.77	J/mol×K	673.95	Joback Calculated Property
Cp,gas	356.24	J/mol×K	706.96	Joback Calculated Property
Cp,gas	364.13	J/mol×K	739.97	Joback Calculated Property
η	[0.0001991; 0.0045385]	Pa×s	[298.11; 541.92]
η	0.0045385	Pa×s	298.11	Joback Calculated Property
η	0.0019719	Pa×s	338.75	Joback Calculated Property
η	0.0010243	Pa×s	379.38	Joback Calculated Property
η	0.0006039	Pa×s	420.01	Joback Calculated Property
η	0.0003909	Pa×s	460.65	Joback Calculated Property
η	0.0002715	Pa×s	501.28	Joback Calculated Property
η	0.0001991	Pa×s	541.92	Joback Calculated Property

Datasets

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
303.15	101.30	0.0036
Reference

Similar Compounds

Find more compounds similar to Propanedioic acid, bromo-, diethyl ester.

Mixtures

• Propanedioic acid, bromo-, diethyl ester + Carbon Tetrachloride
• Trichloromethane + Propanedioic acid, bromo-, diethyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Speeds of sound, isentropic compressibilities, viscosities, and excess molar volumes of binary mixtures of alkanoates with tetra- and trichloromethanes at 303.15 K
• Joback Method
• McGowan Method
• NIST Webbook

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