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

InChI

InChI=1S/C21H30BrFO4/c1-16(2)14-26-20(24)9-7-5-3-4-6-8-10-21(25)27-15-17-13-18(23)11-12-19(17)22/h11-13,16H,3-10,14-15H2,1-2H3

InChI Key

VNYSBCAEGAJWQH-UHFFFAOYSA-N

Formula

C21H30BrFO4

SMILES

CC(C)COC(=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°	-431.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-927.84	kJ/mol	Joback Calculated Property
ΔfusH°	53.82	kJ/mol	Joback Calculated Property
ΔvapH°	89.48	kJ/mol	Joback Calculated Property
log10WS	-7.19		Crippen Calculated Property
logPoct/wat	5.951		Crippen Calculated Property
McVol	317.140	ml/mol	McGowan Calculated Property
Pc	1267.35	kPa	Joback Calculated Property
Inp	[2772.00; 2772.00]
Inp	2772.00		NIST
Inp	2772.00		NIST
Tboil	934.09	K	Joback Calculated Property
Tc	1146.74	K	Joback Calculated Property
Tfus	567.60	K	Joback Calculated Property
Vc	1.226	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[984.21; 1052.61]	J/mol×K	[934.09; 1146.74]
Cp,gas	984.21	J/mol×K	934.09	Joback Calculated Property
Cp,gas	998.52	J/mol×K	969.53	Joback Calculated Property
Cp,gas	1011.62	J/mol×K	1004.97	Joback Calculated Property
Cp,gas	1023.54	J/mol×K	1040.42	Joback Calculated Property
Cp,gas	1034.33	J/mol×K	1075.86	Joback Calculated Property
Cp,gas	1044.00	J/mol×K	1111.30	Joback Calculated Property
Cp,gas	1052.61	J/mol×K	1146.74	Joback Calculated Property

Similar Compounds

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

Sources

• 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.