Chemical Properties of Diethylmalonic acid, 3-bromobenzyl hexyl ester

InChI

InChI=1S/C20H29BrO4/c1-4-7-8-9-13-24-18(22)20(5-2,6-3)19(23)25-15-16-11-10-12-17(21)14-16/h10-12,14H,4-9,13,15H2,1-3H3

InChI Key

QGHKIYPQUNHPLX-UHFFFAOYSA-N

Formula

C20H29BrO4

SMILES

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

Molecular Weight¹

413.35

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.82	kJ/mol	Joback Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	5.422		Crippen Calculated Property
McVol	301.280	ml/mol	McGowan Calculated Property
Pc	1347.68	kPa	Joback Calculated Property
Inp	[2438.00; 2438.00]
Inp	2438.00		NIST
Inp	2438.00		NIST
Tboil	647.90	K	Relay (1.0) Calculated Property
Tfus	287.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[907.25; 978.59]	J/mol×K	[868.23; 1079.36]
Cp,gas	907.25	J/mol×K	868.23	Joback Calculated Property
Cp,gas	921.97	J/mol×K	903.42	Joback Calculated Property
Cp,gas	935.49	J/mol×K	938.61	Joback Calculated Property
Cp,gas	947.85	J/mol×K	973.79	Joback Calculated Property
Cp,gas	959.11	J/mol×K	1008.98	Joback Calculated Property
Cp,gas	969.34	J/mol×K	1044.17	Joback Calculated Property
Cp,gas	978.59	J/mol×K	1079.36	Joback Calculated Property
η	[0.0000258; 0.0004875]	Pa×s	[500.98; 868.23]
η	0.0004875	Pa×s	500.98	Joback Calculated Property
η	0.0002288	Pa×s	562.19	Joback Calculated Property
η	0.0001246	Pa×s	623.40	Joback Calculated Property
η	0.0000756	Pa×s	684.61	Joback Calculated Property
η	0.0000498	Pa×s	745.81	Joback Calculated Property
η	0.0000350	Pa×s	807.02	Joback Calculated Property
η	0.0000258	Pa×s	868.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-bromobenzyl hexyl 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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