Chemical Properties of 1-Octyl trifluoroacetate

InChI

InChI=1S/C10H17F3O2/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2-8H2,1H3

InChI Key

MGRWEFWRZHQSRH-UHFFFAOYSA-N

Formula

C10H17F3O2

SMILES

CCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

226.24

Other Names

• Octyl trifluoroacetate
• Octyl 2,2,2-trifluoroacetate
• 1-Octanol, trifluoroacetate
• Acetic acid, trifluoro-, octyl ester
• Trifluoroacetic acid, octyl ester

• 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.
• I_p : 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	0.5858		Relay (1.0) Calculated Property
ΔfH°gas	-1141.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.85	kJ/mol	Joback Calculated Property
ΔvapH°	55.75	kJ/mol	Relay (1.0) Calculated Property
IE	10.56	eV	Relay (1.0) Calculated Property
log10WS	-3.42		Relay (1.0) Calculated Property
logPoct/wat	3.452		Crippen Calculated Property
McVol	164.510	ml/mol	McGowan Calculated Property
Pc	1908.57	kPa	Joback Calculated Property
Inp	[1026.30; 1060.00]
Inp	1060.00		NIST
Inp	1026.30		NIST
Inp	1046.00		NIST
Inp	1040.00		NIST
Inp	1060.00		NIST
Inp	1057.10		NIST
Inp	1057.10		NIST
Inp	1026.30		NIST
Ip	[1172.00; 1185.00]
Ip	1185.00		NIST
Ip	1172.00		NIST
Ip	1185.00		NIST
Tboil	458.65 ± 1.50	K	NIST
Tc	575.43	K	Relay (1.0) Calculated Property
Tfus	227.07	K	Relay (1.0) Calculated Property
Vc	0.629	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	[257.09; 566.03]	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			1.30070e+01
Coefficient B			1.06022e+00
Coefficient C			-6.46600e-04
Coefficient D			1.39400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.09	J/mol×K	273.00	Calculated Property
Cp,gas	313.33	J/mol×K	353.78	Calculated Property
Cp,gas	363.07	J/mol×K	434.56	Calculated Property
Cp,gas	406.73	J/mol×K	515.33	Calculated Property
Cp,gas	444.78	J/mol×K	596.11	Calculated Property
Cp,gas	477.63	J/mol×K	676.89	Calculated Property
Cp,gas	505.75	J/mol×K	757.67	Calculated Property
Cp,gas	529.55	J/mol×K	838.44	Calculated Property
Cp,gas	549.50	J/mol×K	919.22	Calculated Property
Cp,gas	566.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Octyl trifluoroacetate.

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.
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