Chemical Properties of Sebacic acid, 2-bromo-5-fluorobenzyl butyl ester

InChI

InChI=1S/C21H30BrFO4/c1-2-3-14-26-20(24)10-8-6-4-5-7-9-11-21(25)27-16-17-15-18(23)12-13-19(17)22/h12-13,15H,2-11,14,16H2,1H3

InChI Key

VKYAZXYGLVZYTC-UHFFFAOYSA-N

Formula

C21H30BrFO4

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

445.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-429.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-922.56	kJ/mol	Joback Calculated Property
ΔfusH°	57.35	kJ/mol	Joback Calculated Property
ΔvapH°	89.87	kJ/mol	Joback Calculated Property
log10WS	-7.43		Crippen Calculated Property
logPoct/wat	6.096		Crippen Calculated Property
McVol	317.140	ml/mol	McGowan Calculated Property
Pc	1260.16	kPa	Joback Calculated Property
Inp	[2817.00; 2817.00]
Inp	2817.00		NIST
Inp	2817.00		NIST
Tboil	934.53	K	Joback Calculated Property
Tc	1146.38	K	Joback Calculated Property
Tfus	582.60	K	Joback Calculated Property
Vc	1.232	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[983.74; 1052.38]	J/mol×K	[934.53; 1146.38]
Cp,gas	983.74	J/mol×K	934.53	Joback Calculated Property
Cp,gas	998.04	J/mol×K	969.84	Joback Calculated Property
Cp,gas	1011.15	J/mol×K	1005.15	Joback Calculated Property
Cp,gas	1023.11	J/mol×K	1040.46	Joback Calculated Property
Cp,gas	1033.94	J/mol×K	1075.77	Joback Calculated Property
Cp,gas	1043.69	J/mol×K	1111.07	Joback Calculated Property
Cp,gas	1052.38	J/mol×K	1146.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-bromo-5-fluorobenzyl butyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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