Chemical Properties of 2-Butyne, 1,1,1,4,4,4-hexafluoro- (CAS 692-50-2)

InChI

InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10

InChI Key

WBCLXFIDEDJGCC-UHFFFAOYSA-N

Formula

C4F6

SMILES

FC(F)(F)C#CC(F)(F)F

Molecular Weight¹

162.03

CAS

692-50-2

Other Names

• 1,1,1,4,4,4-Hexafluoro-2-butyne
• 1,1,1,4,4,4-hexafluorobut-2-yne
• 2-Butyne, hexafluoro-
• Bis(trifluoromethyl)acetylene
• CF3C«equiv»CCF3
• Hexafluoro-2-butyne
• Hexafluorobutyne-2
• Perfluoro-2-butyne

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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	0.2340		Relay (1.0) Calculated Property
ΔfG°	-977.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-1060.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.89	kJ/mol	Joback Calculated Property
IE	[12.31; 12.35]	eV
IE	12.35 ± 0.01	eV	NIST
IE	12.31	eV	NIST
logPoct/wat	2.114		Crippen Calculated Property
McVol	69.240	ml/mol	McGowan Calculated Property
Pc	3568.53	kPa	Joback Calculated Property
Tboil	248.50	K	NIST
Tc	371.54	K	Relay (1.0) Calculated Property
Tfus	155.75	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.289	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[119.71; 209.93]	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			4.41000e+00
Coefficient B			5.56400e-01
Coefficient C			-5.43660e-04
Coefficient D			1.92780e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.71	J/mol×K	273.00	Calculated Property
Cp,gas	141.74	J/mol×K	353.78	Calculated Property
Cp,gas	159.35	J/mol×K	434.56	Calculated Property
Cp,gas	173.15	J/mol×K	515.33	Calculated Property
Cp,gas	183.73	J/mol×K	596.11	Calculated Property
Cp,gas	191.73	J/mol×K	676.89	Calculated Property
Cp,gas	197.73	J/mol×K	757.67	Calculated Property
Cp,gas	202.36	J/mol×K	838.44	Calculated Property
Cp,gas	206.22	J/mol×K	919.22	Calculated Property
Cp,gas	209.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butyne, 1,1,1,4,4,4-hexafluoro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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