Chemical Properties of Glutaric acid, 2-bromo-5-fluorobenzyl hexadecyl ester

InChI

InChI=1S/C28H44BrFO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-33-27(31)17-16-18-28(32)34-23-24-22-25(30)19-20-26(24)29/h19-20,22H,2-18,21,23H2,1H3

InChI Key

KGKZHIAYOWWGOW-UHFFFAOYSA-N

Formula

C28H44BrFO4

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

543.55

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• 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
ΔfH°gas	-1165.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	78.64	kJ/mol	Joback Calculated Property
ΔvapH°	138.88	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.52		Relay (1.0) Calculated Property
logPoct/wat	8.826		Crippen Calculated Property
McVol	415.770	ml/mol	McGowan Calculated Property
Inp	[3554.00; 3554.00]
Inp	3554.00		NIST
Inp	3554.00		NIST
Tboil	721.88	K	Relay (1.0) Calculated Property
Tfus	314.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[1398.05; 1468.09]	J/mol×K	[1058.75; 1306.14]
Cp,gas	1398.05	J/mol×K	1058.75	Joback Calculated Property
Cp,gas	1414.16	J/mol×K	1099.98	Joback Calculated Property
Cp,gas	1428.37	J/mol×K	1141.21	Joback Calculated Property
Cp,gas	1440.77	J/mol×K	1182.44	Joback Calculated Property
Cp,gas	1451.47	J/mol×K	1223.67	Joback Calculated Property
Cp,gas	1460.54	J/mol×K	1264.91	Joback Calculated Property
Cp,gas	1468.09	J/mol×K	1306.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-bromo-5-fluorobenzyl hexadecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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