Chemical Properties of Trifluoroacetic acid, butyl ester

InChI

InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3

InChI Key

CLDYDTBRUJPBGU-UHFFFAOYSA-N

Formula

C6H9F3O2

SMILES

CCCCOC(=O)C(F)(F)F

Molecular Weight¹

170.13

Other Names

• Trifluoroacetic acid, n-butyl ester
• Butyl 2,2,2-trifluoroacetate
• 1-Butanol, trifluoroacetate
• n-Butyl trifluoroacetate
• Acetic acid, trifluoro-, butyl ester
• CF3CO2(n-C4H9)
• Trifluoroacetic acid, butyl ester
• CF3C(O)O(CH2)3CH3

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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 : 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	0.4060		Relay (1.0) Calculated Property
PAff	764.80	kJ/mol	NIST
BasG	733.80	kJ/mol	NIST
ΔfH°gas	-1056.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.49	kJ/mol	Joback Calculated Property
ΔvapH°	39.53	kJ/mol	Relay (1.0) Calculated Property
IE	11.11	eV	Relay (1.0) Calculated Property
log10WS	-1.25		Relay (1.0) Calculated Property
logPoct/wat	1.892		Crippen Calculated Property
McVol	108.150	ml/mol	McGowan Calculated Property
Pc	2755.56	kPa	Joback Calculated Property
Inp	[652.00; 678.80]
Inp	654.00		NIST
Inp	654.20		NIST
Inp	664.30		NIST
Inp	652.00		NIST
Inp	Outlier 678.80		NIST
Inp	654.00		NIST
I	[814.00; 814.00]
I	814.00		NIST
I	814.00		NIST
Tboil	373.30	K	NIST
Tc	499.99	K	Relay (1.0) Calculated Property
Tfus	190.91	K	Relay (1.0) Calculated Property
Vc	0.408	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[222.00; 275.46]	J/mol×K	[389.68; 547.23]
Cp,gas	222.00	J/mol×K	389.68	Joback Calculated Property
Cp,gas	231.96	J/mol×K	415.94	Joback Calculated Property
Cp,gas	241.49	J/mol×K	442.20	Joback Calculated Property
Cp,gas	250.59	J/mol×K	468.46	Joback Calculated Property
Cp,gas	259.28	J/mol×K	494.72	Joback Calculated Property
Cp,gas	267.56	J/mol×K	520.98	Joback Calculated Property
Cp,gas	275.46	J/mol×K	547.23	Joback Calculated Property
ΔvapH	37.80	kJ/mol	360.00	NIST

Similar Compounds

Find more compounds similar to Trifluoroacetic acid, butyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.