Chemical Properties of Hexyl trifluoroacetate

InChI

InChI=1S/C8H13F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3

InChI Key

DTTIQEHOYLOWDU-UHFFFAOYSA-N

Formula

C8H13F3O2

SMILES

CCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

198.18

Other Names

• Hexyl 2,2,2-trifluoroacetate
• 1-Hexanol, trifluoroacetate
• Trifluoroacetic acid, n-hexyl ester
• Acetic acid, trifluoro-, hexyl ester
• Trifluoroacetic acid, hexyl 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	0.4994		Relay (1.0) Calculated Property
ΔfH°gas	-1098.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.67	kJ/mol	Joback Calculated Property
ΔvapH°	47.51	kJ/mol	Relay (1.0) Calculated Property
IE	10.77	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	2.672		Crippen Calculated Property
McVol	136.330	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[830.80; 870.00]
Inp	852.00		NIST
Inp	851.50		NIST
Inp	858.80		NIST
Inp	Outlier 830.80		NIST
Inp	842.00		NIST
Inp	870.00		NIST
Inp	867.10		NIST
Inp	867.00		NIST
Inp	852.00		NIST
Inp	870.00		NIST
Ip	[960.00; 980.00]
Ip	980.00		NIST
Ip	960.00		NIST
Ip	980.00		NIST
Tboil	416.37	K	Relay (1.0) Calculated Property
Tc	541.16	K	Relay (1.0) Calculated Property
Tfus	208.51	K	Relay (1.0) Calculated Property
Vc	0.518	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	[214.67; 462.85]	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			1.48250e+01
Coefficient B			8.70220e-01
Coefficient C			-5.37800e-04
Coefficient D			1.15600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.67	J/mol×K	273.00	Calculated Property
Cp,gas	260.50	J/mol×K	353.78	Calculated Property
Cp,gas	300.91	J/mol×K	434.56	Calculated Property
Cp,gas	336.28	J/mol×K	515.33	Calculated Property
Cp,gas	366.95	J/mol×K	596.11	Calculated Property
Cp,gas	393.31	J/mol×K	676.89	Calculated Property
Cp,gas	415.71	J/mol×K	757.67	Calculated Property
Cp,gas	434.53	J/mol×K	838.44	Calculated Property
Cp,gas	450.11	J/mol×K	919.22	Calculated Property
Cp,gas	462.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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