Chemical Properties of (Trifluoromethyl)acetylene (CAS 661-54-1)

InChI

InChI=1S/C3HF3/c1-2-3(4,5)6/h1H

InChI Key

PRDFNJUWGIQQBW-UHFFFAOYSA-N

Formula

C3HF3

SMILES

C#CC(F)(F)F

Molecular Weight¹

94.04

CAS

661-54-1

Other Names

• 1,1,1-Trifluoropropyne
• 1-Propyne, 3,3,3-trifluoro-
• 3,3,3-Trifluoro-1-propyne
• 3,3,3-Trifluoropropyne
• CF3C«equiv»CH
• Propyne, 3,3,3-trifluoro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	8.33	kJ/mol	Joback Calculated Property
IE	[11.83; 11.96]	eV
IE	11.96 ± 0.02	eV	NIST
IE	11.83	eV	NIST
logPoct/wat	1.182		Crippen Calculated Property
McVol	49.840	ml/mol	McGowan Calculated Property
Tboil	229.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[77.10; 102.16]	J/mol×K	[252.74; 404.30]
Cp,gas	77.10	J/mol×K	252.74	Joback Calculated Property
Cp,gas	82.02	J/mol×K	278.00	Joback Calculated Property
Cp,gas	86.63	J/mol×K	303.26	Joback Calculated Property
Cp,gas	90.93	J/mol×K	328.52	Joback Calculated Property
Cp,gas	94.95	J/mol×K	353.78	Joback Calculated Property
Cp,gas	98.69	J/mol×K	379.04	Joback Calculated Property
Cp,gas	102.16	J/mol×K	404.30	Joback Calculated Property
ΔvapH	21.50	kJ/mol	175.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[163.35; 242.10]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.57334e+01
Coefficient B			-2.52312e+03
Temperature range, min.			163.35
Temperature range, max.			242.10
Pvap	1.33	kPa	163.35	Calculated Property
Pvap	2.92	kPa	172.10	Calculated Property
Pvap	5.94	kPa	180.85	Calculated Property
Pvap	11.31	kPa	189.60	Calculated Property
Pvap	20.35	kPa	198.35	Calculated Property
Pvap	34.82	kPa	207.10	Calculated Property
Pvap	57.06	kPa	215.85	Calculated Property
Pvap	89.98	kPa	224.60	Calculated Property
Pvap	137.11	kPa	233.35	Calculated Property
Pvap	202.67	kPa	242.10	Calculated Property

Similar Compounds

Find more compounds similar to (Trifluoromethyl)acetylene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
These property values are available through the Cheméo API. A free account gives you an access key.