Chemical Properties of Diethylmalonic acid, 3-bromobenzyl tridecyl ester

InChI

InChI=1S/C27H43BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-20-31-25(29)27(5-2,6-3)26(30)32-22-23-18-17-19-24(28)21-23/h17-19,21H,4-16,20,22H2,1-3H3

InChI Key

WJGDAYOKFGPKED-UHFFFAOYSA-N

Formula

C27H43BrO4

SMILES

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

Molecular Weight¹

511.54

• 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°	65.95	kJ/mol	Joback Calculated Property
log10WS	-7.81		Relay (1.0) Calculated Property
logPoct/wat	8.153		Crippen Calculated Property
McVol	399.910	ml/mol	McGowan Calculated Property
Pc	867.09	kPa	Joback Calculated Property
Inp	[3102.00; 3102.00]
Inp	3102.00		NIST
Inp	3102.00		NIST
Tboil	696.87	K	Relay (1.0) Calculated Property
Tfus	296.70	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	[1330.26; 1406.33]	J/mol×K	[1028.39; 1259.71]
Cp,gas	1330.26	J/mol×K	1028.39	Joback Calculated Property
Cp,gas	1346.27	J/mol×K	1066.94	Joback Calculated Property
Cp,gas	1360.81	J/mol×K	1105.50	Joback Calculated Property
Cp,gas	1373.98	J/mol×K	1144.05	Joback Calculated Property
Cp,gas	1385.89	J/mol×K	1182.60	Joback Calculated Property
Cp,gas	1396.64	J/mol×K	1221.16	Joback Calculated Property
Cp,gas	1406.33	J/mol×K	1259.71	Joback Calculated Property
η	[0.0000081; 0.0001814]	Pa×s	[579.87; 1028.39]
η	0.0001814	Pa×s	579.87	Joback Calculated Property
η	0.0000803	Pa×s	654.62	Joback Calculated Property
η	0.0000420	Pa×s	729.38	Joback Calculated Property
η	0.0000248	Pa×s	804.13	Joback Calculated Property
η	0.0000160	Pa×s	878.88	Joback Calculated Property
η	0.0000111	Pa×s	953.64	Joback Calculated Property
η	0.0000081	Pa×s	1028.39	Joback Calculated Property

Similar Compounds

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