Chemical Properties of Diethylmalonic acid, 3-bromobenzyl pentadecyl ester

InChI

InChI=1S/C29H47BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-33-27(31)29(5-2,6-3)28(32)34-24-25-20-19-21-26(30)23-25/h19-21,23H,4-18,22,24H2,1-3H3

InChI Key

KCYLXDRQBRTXLS-UHFFFAOYSA-N

Formula

C29H47BrO4

SMILES

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

Molecular Weight¹

539.59

• 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°	71.13	kJ/mol	Joback Calculated Property
log10WS	-8.37		Relay (1.0) Calculated Property
logPoct/wat	8.933		Crippen Calculated Property
McVol	428.090	ml/mol	McGowan Calculated Property
Pc	776.77	kPa	Joback Calculated Property
Inp	[3223.00; 3223.00]
Inp	3223.00		NIST
Inp	3223.00		NIST
Tboil	710.41	K	Relay (1.0) Calculated Property
Tfus	299.46	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	[1455.33; 1533.91]	J/mol×K	[1074.15; 1320.63]
Cp,gas	1455.33	J/mol×K	1074.15	Joback Calculated Property
Cp,gas	1472.03	J/mol×K	1115.23	Joback Calculated Property
Cp,gas	1487.11	J/mol×K	1156.31	Joback Calculated Property
Cp,gas	1500.70	J/mol×K	1197.39	Joback Calculated Property
Cp,gas	1512.94	J/mol×K	1238.47	Joback Calculated Property
Cp,gas	1523.97	J/mol×K	1279.55	Joback Calculated Property
Cp,gas	1533.91	J/mol×K	1320.63	Joback Calculated Property
η	[0.0000057; 0.0001345]	Pa×s	[602.41; 1074.15]
η	0.0001345	Pa×s	602.41	Joback Calculated Property
η	0.0000587	Pa×s	681.03	Joback Calculated Property
η	0.0000304	Pa×s	759.66	Joback Calculated Property
η	0.0000178	Pa×s	838.28	Joback Calculated Property
η	0.0000114	Pa×s	916.90	Joback Calculated Property
η	0.0000079	Pa×s	995.53	Joback Calculated Property
η	0.0000057	Pa×s	1074.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-bromobenzyl pentadecyl 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.