Chemical Properties of Diethylmalonic acid, 3-bromobenzyl tetradecyl ester

InChI

InChI=1S/C28H45BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-32-26(30)28(5-2,6-3)27(31)33-23-24-19-18-20-25(29)22-24/h18-20,22H,4-17,21,23H2,1-3H3

InChI Key

KNZUEVSDWBEOFF-UHFFFAOYSA-N

Formula

C28H45BrO4

SMILES

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

Molecular Weight¹

525.56

• 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°	68.54	kJ/mol	Joback Calculated Property
log10WS	-8.09		Relay (1.0) Calculated Property
logPoct/wat	8.543		Crippen Calculated Property
McVol	414.000	ml/mol	McGowan Calculated Property
Pc	820.07	kPa	Joback Calculated Property
Inp	[3159.00; 3159.00]
Inp	3159.00		NIST
Inp	3159.00		NIST
Tboil	703.65	K	Relay (1.0) Calculated Property
Tfus	298.07	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	[1392.62; 1469.83]	J/mol×K	[1051.27; 1289.55]
Cp,gas	1392.62	J/mol×K	1051.27	Joback Calculated Property
Cp,gas	1408.94	J/mol×K	1090.98	Joback Calculated Property
Cp,gas	1423.73	J/mol×K	1130.70	Joback Calculated Property
Cp,gas	1437.09	J/mol×K	1170.41	Joback Calculated Property
Cp,gas	1449.15	J/mol×K	1210.12	Joback Calculated Property
Cp,gas	1460.02	J/mol×K	1249.84	Joback Calculated Property
Cp,gas	1469.83	J/mol×K	1289.55	Joback Calculated Property
η	[0.0000068; 0.0001564]	Pa×s	[591.14; 1051.27]
η	0.0001564	Pa×s	591.14	Joback Calculated Property
η	0.0000687	Pa×s	667.83	Joback Calculated Property
η	0.0000358	Pa×s	744.52	Joback Calculated Property
η	0.0000210	Pa×s	821.20	Joback Calculated Property
η	0.0000135	Pa×s	897.89	Joback Calculated Property
η	0.0000093	Pa×s	974.58	Joback Calculated Property
η	0.0000068	Pa×s	1051.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-bromobenzyl tetradecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.