Chemical Properties of Sebacic acid, 2-(2-fluorophenyl)ethyl isobutyl ester

InChI

InChI=1S/C22H33FO4/c1-18(2)17-27-22(25)14-8-6-4-3-5-7-13-21(24)26-16-15-19-11-9-10-12-20(19)23/h9-12,18H,3-8,13-17H2,1-2H3

InChI Key

YFYSZUKJFCCQER-UHFFFAOYSA-N

Formula

C22H33FO4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCCc1ccccc1F

Molecular Weight¹

380.49

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1084.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.52	kJ/mol	Joback Calculated Property
ΔvapH°	109.05	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	5.231		Crippen Calculated Property
McVol	313.730	ml/mol	McGowan Calculated Property
Inp	[2619.00; 2619.00]
Inp	2619.00		NIST
Inp	2619.00		NIST
Tboil	652.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[1004.95; 1085.01]	J/mol×K	[885.83; 1087.56]
Cp,gas	1004.95	J/mol×K	885.83	Joback Calculated Property
Cp,gas	1021.27	J/mol×K	919.45	Joback Calculated Property
Cp,gas	1036.35	J/mol×K	953.07	Joback Calculated Property
Cp,gas	1050.24	J/mol×K	986.69	Joback Calculated Property
Cp,gas	1062.96	J/mol×K	1020.32	Joback Calculated Property
Cp,gas	1074.54	J/mol×K	1053.94	Joback Calculated Property
Cp,gas	1085.01	J/mol×K	1087.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-(2-fluorophenyl)ethyl isobutyl 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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