Chemical Properties of Trifluoroacetic acid (CAS 76-05-1)

InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

Formula

C2HF3O2

SMILES

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

Molecular Weight¹

114.02

CAS

76-05-1

Other Names

• Acetic acid, 2,2,2-trifluoro-
• CF3COOH
• Kyselina trifluoroctova
• NSC 77366
• Perfluoroacetic acid
• Trifluoracetic acid
• UN 2699
• acetic acid, trifluoro-
• trifluoroethanoic acid

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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.
• 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
PAff	711.70	kJ/mol	NIST
BasG	680.70	kJ/mol	NIST
ΔcH°liquid	-397.20 ± 1.50	kJ/mol	NIST
ΔfG°	-881.37	kJ/mol	Joback Calculated Property
ΔfH°gas	[-1031.40; -1018.00]	kJ/mol
ΔfH°gas	-1018.00 ± 4.60	kJ/mol	NIST
ΔfH°gas	-1031.40 ± 1.70	kJ/mol	NIST
ΔfH°liquid	-1069.90 ± 1.50	kJ/mol	NIST
ΔfusH°	8.45	kJ/mol	Joback Calculated Property
ΔvapH°	41.00 ± 3.00	kJ/mol	NIST
IE	[11.46; 12.08]	eV
IE	11.50	eV	NIST
IE	11.60	eV	NIST
IE	11.46	eV	NIST
IE	12.00	eV	NIST
IE	12.06	eV	NIST
IE	12.08 ± 0.05	eV	NIST
IE	12.00	eV	NIST
IE	12.00 ± 0.03	eV	NIST
log10WS	-0.42		Crippen Calculated Property
logPoct/wat	0.633		Crippen Calculated Property
McVol	51.790	ml/mol	McGowan Calculated Property
Pc	5320.16	kPa	Joback Calculated Property
Inp	[730.00; 744.00]
Inp	744.00		NIST
Inp	730.00		NIST
Inp	744.00		NIST
Tboil	[344.91; 347.00]	K
Tboil	344.91	K	Isobari...
Tboil	347.00	K	NIST
Tboil	347.00	K	NIST
Tboil	345.60	K	NIST
Tboil	345.10 ± 0.20	K	NIST
Tboil	345.70 ± 1.00	K	NIST
Tc	545.18	K	Joback Calculated Property
Tfus	[288.43; 531.17]	K
Tfus	531.17 ± 0.20	K	NIST
Tfus	288.43 ± 0.20	K	NIST
Vc	0.215	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[105.37; 126.44]	J/mol×K	[385.79; 545.18]
Cp,gas	105.37	J/mol×K	385.79	Joback Calculated Property
Cp,gas	109.52	J/mol×K	412.35	Joback Calculated Property
Cp,gas	113.39	J/mol×K	438.92	Joback Calculated Property
Cp,gas	117.02	J/mol×K	465.48	Joback Calculated Property
Cp,gas	120.39	J/mol×K	492.05	Joback Calculated Property
Cp,gas	123.53	J/mol×K	518.61	Joback Calculated Property
Cp,gas	126.44	J/mol×K	545.18	Joback Calculated Property
ΔvapH	35.90	kJ/mol	315.00	NIST

Similar Compounds

Find more compounds similar to Trifluoroacetic acid.

Mixtures

• Trifluoroacetic acid + Water
• Acetic acid, trifluoro-, ethyl ester + Trifluoroacetic acid

Sources

• Crippen Method
• Crippen Method
• Isobaric vapor-liquid equilibrium of trifluoroacetic acid + water, trifluoroacetic acid + ethyl trifluoroacetate and ethyl trifluoroacetate + ethanol binary mixtures
• Joback Method
• McGowan Method
• NIST Webbook

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