Chemical Properties of Trifluoroacetic acid, pentadecyl ester (CAS 959010-23-2)

InChI

InChI=1S/C17H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h2-15H2,1H3

InChI Key

WXLYYNRKQJZZGJ-UHFFFAOYSA-N

Formula

C17H31F3O2

SMILES

CCCCCCCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

324.42

CAS

959010-23-2

Other Names

• Pentadecyl trifluoroacetate

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8442		Relay (1.0) Calculated Property
ΔfH°gas	-1288.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.98	kJ/mol	Joback Calculated Property
ΔvapH°	87.30	kJ/mol	Relay (1.0) Calculated Property
IE	10.46	eV	Relay (1.0) Calculated Property
log10WS	-6.31		Relay (1.0) Calculated Property
logPoct/wat	6.183		Crippen Calculated Property
McVol	263.140	ml/mol	McGowan Calculated Property
Pc	1140.57	kPa	Joback Calculated Property
Inp	[1717.00; 1726.60]
Inp	1717.00		NIST
Inp	1726.60		NIST
Inp	1726.60		NIST
Inp	1717.00		NIST
Tboil	542.49	K	Relay (1.0) Calculated Property
Tc	673.74	K	Relay (1.0) Calculated Property
Tfus	278.24	K	Relay (1.0) Calculated Property
Vc	1.016	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[405.59; 927.16]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.64400e+00
Coefficient B			1.72522e+00
Coefficient C			-1.02740e-03
Coefficient D			2.22700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	405.59	J/mol×K	273.00	Calculated Property
Cp,gas	498.26	J/mol×K	353.78	Calculated Property
Cp,gas	580.61	J/mol×K	434.56	Calculated Property
Cp,gas	653.34	J/mol×K	515.33	Calculated Property
Cp,gas	717.16	J/mol×K	596.11	Calculated Property
Cp,gas	772.76	J/mol×K	676.89	Calculated Property
Cp,gas	820.86	J/mol×K	757.67	Calculated Property
Cp,gas	862.16	J/mol×K	838.44	Calculated Property
Cp,gas	897.36	J/mol×K	919.22	Calculated Property
Cp,gas	927.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Trifluoroacetic acid, pentadecyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.