Chemical Properties of Sebacic acid, heptyl 2,3,6-trifluorobenzyl ester

InChI

InChI=1S/C24H35F3O4/c1-2-3-4-9-12-17-30-22(28)13-10-7-5-6-8-11-14-23(29)31-18-19-20(25)15-16-21(26)24(19)27/h15-16H,2-14,17-18H2,1H3

InChI Key

VILOYBLORRMTLA-UHFFFAOYSA-N

Formula

C24H35F3O4

SMILES

CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

444.53

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1414.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.60	kJ/mol	Joback Calculated Property
ΔvapH°	115.79	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.22		Relay (1.0) Calculated Property
logPoct/wat	6.782		Crippen Calculated Property
McVol	345.450	ml/mol	McGowan Calculated Property
Pc	930.07	kPa	Joback Calculated Property
Inp	[2829.00; 2829.00]
Inp	2829.00		NIST
Inp	2829.00		NIST
Tboil	660.21	K	Relay (1.0) Calculated Property
Tc	839.85	K	Relay (1.0) Calculated Property
Tfus	317.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[1139.20; 1217.53]	J/mol×K	[940.53; 1152.88]
Cp,gas	1139.20	J/mol×K	940.53	Joback Calculated Property
Cp,gas	1155.70	J/mol×K	975.92	Joback Calculated Property
Cp,gas	1170.78	J/mol×K	1011.31	Joback Calculated Property
Cp,gas	1184.48	J/mol×K	1046.71	Joback Calculated Property
Cp,gas	1196.81	J/mol×K	1082.10	Joback Calculated Property
Cp,gas	1207.82	J/mol×K	1117.49	Joback Calculated Property
Cp,gas	1217.53	J/mol×K	1152.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, heptyl 2,3,6-trifluorobenzyl 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.