Chemical Properties of Diethylmalonic acid, 3-bromobenzyl hexadecyl ester

InChI

InChI=1S/C30H49BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-28(32)30(5-2,6-3)29(33)35-25-26-21-20-22-27(31)24-26/h20-22,24H,4-19,23,25H2,1-3H3

InChI Key

KDDGSKYBRPPJCK-UHFFFAOYSA-N

Formula

C30H49BrO4

SMILES

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

Molecular Weight¹

553.61

• 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°	73.72	kJ/mol	Joback Calculated Property
log10WS	-8.65		Relay (1.0) Calculated Property
logPoct/wat	9.323		Crippen Calculated Property
McVol	442.180	ml/mol	McGowan Calculated Property
Pc	736.82	kPa	Joback Calculated Property
Inp	[3293.00; 3293.00]
Inp	3293.00		NIST
Inp	3293.00		NIST
Tboil	716.98	K	Relay (1.0) Calculated Property
Tfus	301.15	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	[1518.39; 1598.61]	J/mol×K	[1097.03; 1353.05]
Cp,gas	1518.39	J/mol×K	1097.03	Joback Calculated Property
Cp,gas	1535.51	J/mol×K	1139.70	Joback Calculated Property
Cp,gas	1550.93	J/mol×K	1182.37	Joback Calculated Property
Cp,gas	1564.78	J/mol×K	1225.04	Joback Calculated Property
Cp,gas	1577.24	J/mol×K	1267.71	Joback Calculated Property
Cp,gas	1588.47	J/mol×K	1310.38	Joback Calculated Property
Cp,gas	1598.61	J/mol×K	1353.05	Joback Calculated Property
η	[0.0000048; 0.0001156]	Pa×s	[613.68; 1097.03]
η	0.0001156	Pa×s	613.68	Joback Calculated Property
η	0.0000501	Pa×s	694.24	Joback Calculated Property
η	0.0000258	Pa×s	774.80	Joback Calculated Property
η	0.0000151	Pa×s	855.36	Joback Calculated Property
η	0.0000097	Pa×s	935.91	Joback Calculated Property
η	0.0000066	Pa×s	1016.47	Joback Calculated Property
η	0.0000048	Pa×s	1097.03	Joback Calculated Property

Similar Compounds

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