Chemical Properties of Diethylmalonic acid, 3-bromobenzyl ethyl ester

InChI

InChI=1S/C16H21BrO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3

InChI Key

TYZBDMNGIOTRJW-UHFFFAOYSA-N

Formula

C16H21BrO4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Br)c1

Molecular Weight¹

357.24

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.46	kJ/mol	Joback Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
logPoct/wat	3.862		Crippen Calculated Property
McVol	244.920	ml/mol	McGowan Calculated Property
Inp	[2080.00; 2080.00]
Inp	2080.00		NIST
Inp	2080.00		NIST
Tboil	617.20	K	Relay (1.0) Calculated Property
Tfus	293.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[680.34; 748.48]	J/mol×K	[776.71; 993.44]
Cp,gas	680.34	J/mol×K	776.71	Joback Calculated Property
Cp,gas	694.45	J/mol×K	812.83	Joback Calculated Property
Cp,gas	707.39	J/mol×K	848.95	Joback Calculated Property
Cp,gas	719.22	J/mol×K	885.08	Joback Calculated Property
Cp,gas	729.98	J/mol×K	921.20	Joback Calculated Property
Cp,gas	739.71	J/mol×K	957.32	Joback Calculated Property
Cp,gas	748.48	J/mol×K	993.44	Joback Calculated Property
η	[0.0000488; 0.0008126]	Pa×s	[455.90; 776.71]
η	0.0008126	Pa×s	455.90	Joback Calculated Property
η	0.0003977	Pa×s	509.37	Joback Calculated Property
η	0.0002229	Pa×s	562.84	Joback Calculated Property
η	0.0001381	Pa×s	616.31	Joback Calculated Property
η	0.0000924	Pa×s	669.77	Joback Calculated Property
η	0.0000656	Pa×s	723.24	Joback Calculated Property
η	0.0000488	Pa×s	776.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-bromobenzyl ethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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