Chemical Properties of Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl dodecyl ester

InChI

InChI=1S/C30H47F3O4/c1-2-3-4-5-6-7-8-11-14-20-25-36-27(34)23-18-12-9-10-13-19-24-28(35)37-29(30(31,32)33)26-21-16-15-17-22-26/h15-17,21-22,29H,2-14,18-20,23-25H2,1H3

InChI Key

CFQYGRDOXSXXKY-UHFFFAOYSA-N

Formula

C30H47F3O4

SMILES

CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

528.69

• 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	-1675.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.54	kJ/mol	Joback Calculated Property
ΔvapH°	134.06	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.02		Relay (1.0) Calculated Property
logPoct/wat	9.418		Crippen Calculated Property
McVol	429.990	ml/mol	McGowan Calculated Property
Pc	669.42	kPa	Joback Calculated Property
Inp	[3038.00; 3038.00]
Inp	3038.00		NIST
Inp	3038.00		NIST
Tboil	689.22	K	Relay (1.0) Calculated Property
Tc	876.30	K	Relay (1.0) Calculated Property
Tfus	311.85	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	[1499.71; 1587.95]	J/mol×K	[1023.26; 1267.85]
Cp,gas	1499.71	J/mol×K	1023.26	Joback Calculated Property
Cp,gas	1518.70	J/mol×K	1064.02	Joback Calculated Property
Cp,gas	1535.80	J/mol×K	1104.79	Joback Calculated Property
Cp,gas	1551.12	J/mol×K	1145.55	Joback Calculated Property
Cp,gas	1564.83	J/mol×K	1186.32	Joback Calculated Property
Cp,gas	1577.06	J/mol×K	1227.08	Joback Calculated Property
Cp,gas	1587.95	J/mol×K	1267.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl dodecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.