Chemical Properties of Diethylmalonic acid, 3-bromobenzyl dodecyl ester

InChI

InChI=1S/C26H41BrO4/c1-4-7-8-9-10-11-12-13-14-15-19-30-24(28)26(5-2,6-3)25(29)31-21-22-17-16-18-23(27)20-22/h16-18,20H,4-15,19,21H2,1-3H3

InChI Key

DDXAZUIJVHZLLA-UHFFFAOYSA-N

Formula

C26H41BrO4

SMILES

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

Molecular Weight¹

497.50

• 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°	63.36	kJ/mol	Joback Calculated Property
log10WS	-7.53		Relay (1.0) Calculated Property
logPoct/wat	7.763		Crippen Calculated Property
McVol	385.820	ml/mol	McGowan Calculated Property
Pc	918.27	kPa	Joback Calculated Property
Inp	[3024.00; 3024.00]
Inp	3024.00		NIST
Inp	3024.00		NIST
Tboil	690.06	K	Relay (1.0) Calculated Property
Tfus	295.32	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	[1268.31; 1343.42]	J/mol×K	[1005.51; 1231.03]
Cp,gas	1268.31	J/mol×K	1005.51	Joback Calculated Property
Cp,gas	1284.05	J/mol×K	1043.10	Joback Calculated Property
Cp,gas	1298.38	J/mol×K	1080.68	Joback Calculated Property
Cp,gas	1311.38	J/mol×K	1118.27	Joback Calculated Property
Cp,gas	1323.16	J/mol×K	1155.86	Joback Calculated Property
Cp,gas	1333.81	J/mol×K	1193.45	Joback Calculated Property
Cp,gas	1343.42	J/mol×K	1231.03	Joback Calculated Property
η	[0.0000095; 0.0002102]	Pa×s	[568.60; 1005.51]
η	0.0002102	Pa×s	568.60	Joback Calculated Property
η	0.0000937	Pa×s	641.42	Joback Calculated Property
η	0.0000493	Pa×s	714.24	Joback Calculated Property
η	0.0000292	Pa×s	787.06	Joback Calculated Property
η	0.0000189	Pa×s	859.87	Joback Calculated Property
η	0.0000131	Pa×s	932.69	Joback Calculated Property
η	0.0000095	Pa×s	1005.51	Joback Calculated Property

Similar Compounds

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