Chemical Properties of Perfluoro(2-methylpentane) (CAS 355-04-4)

InChI

InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20

InChI Key

ROVMKEZVKFJNBD-UHFFFAOYSA-N

Formula

C6F14

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

Molecular Weight¹

338.04

CAS

355-04-4

Other Names

• 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane
• 2-Perfluoromethylpentane
• Pentane, 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)-
• Pentane, undecafluoro-2-(trifluoromethyl)-
• Perfluoro-2-methylpentane
• Perfluoroisohexane
• tetradecafluoro-2-methylpentane

• 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).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4464		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-2710.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-2993.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.93	kJ/mol	Joback Calculated Property
ΔvapH°	31.40	kJ/mol	NIST
IE	11.94	eV	Relay (1.0) Calculated Property
logPoct/wat	4.652		Crippen Calculated Property
McVol	120.180	ml/mol	McGowan Calculated Property
Pc	[1910.00; 1923.00]	kPa
Pc	1910.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Pc	1923.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tboil	323.24	K	Relay (1.0) Calculated Property
Tc	[455.00; 455.30]	K
Tc	455.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Tc	455.30	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	154.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Ttriple	[102.45; 102.46]	K
Ttriple	102.46	K	Staveley, Lobo and Calado (1981), triple points Compiled value
Ttriple	102.45 ± 0.30	K	NIST
Vc	[0.520; 0.550]	m3/kmol
Vc	0.520	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Vc	0.550	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Zc	0.2630000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value

Cheméo can also estimate Log10 of Water solubility in mol/l 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
ΔvapH	[32.50; 34.50]	kJ/mol	[291.00; 309.00]
ΔvapH	34.50	kJ/mol	291.00	NIST
ΔvapH	32.50	kJ/mol	309.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.79; 436.67]	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			-6.41300e+01
Coefficient B			1.49380e+00
Coefficient C			-1.56300e-03
Coefficient D			5.70000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.79	J/mol×K	273.00	Calculated Property
Cp,gas	293.96	J/mol×K	353.78	Calculated Property
Cp,gas	336.63	J/mol×K	434.56	Calculated Property
Cp,gas	368.60	J/mol×K	515.33	Calculated Property
Cp,gas	391.67	J/mol×K	596.11	Calculated Property
Cp,gas	407.65	J/mol×K	676.89	Calculated Property
Cp,gas	418.34	J/mol×K	757.67	Calculated Property
Cp,gas	425.53	J/mol×K	838.44	Calculated Property
Cp,gas	431.04	J/mol×K	919.22	Calculated Property
Cp,gas	436.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.60; 165.12]	kPa	[253.15; 346.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.77065e+02
Coefficient B			-9.52659e+03
Coefficient C			-2.54391e+01
Coefficient D			3.59459e-05
Coefficient E			0.00000e+00
Temperature range, min.			253.15
Temperature range, max.			346.00
Pvap	2.60	kPa	253.15	Calculated Property
Pvap	4.98	kPa	263.47	Calculated Property
Pvap	8.94	kPa	273.78	Calculated Property
Pvap	15.18	kPa	284.10	Calculated Property
Pvap	24.59	kPa	294.42	Calculated Property
Pvap	38.23	kPa	304.73	Calculated Property
Pvap	57.41	kPa	315.05	Calculated Property
Pvap	83.66	kPa	325.37	Calculated Property
Pvap	118.83	kPa	335.68	Calculated Property
Pvap	165.12	kPa	346.00	Calculated Property
Pvap	[2.72; 1741.24]	kPa	[253.93; 451.11]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39292e+01
Coefficient B			-2.55134e+03
Coefficient C			-5.65840e+01
Reference			Crowder, Taylor, et al., 1967
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			253.93
Temperature range, max.			451.11
Pvap	2.72	kPa	253.93	Calculated Property
Pvap	9.90	kPa	275.84	Calculated Property
Pvap	28.50	kPa	297.75	Calculated Property
Pvap	68.78	kPa	319.66	Calculated Property
Pvap	144.97	kPa	341.57	Calculated Property
Pvap	274.70	kPa	363.47	Calculated Property
Pvap	478.01	kPa	385.38	Calculated Property
Pvap	776.17	kPa	407.29	Calculated Property
Pvap	1190.49	kPa	429.20	Calculated Property
Pvap	1741.24	kPa	451.11	Calculated Property
Pvap	[10.82; 142.95]	kPa	[277.53; 341.47]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38644e+01
Coefficient B			-2.53219e+03
Coefficient C			-5.70160e+01
Reference			Stiles and Cady, 1952
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			277.53
Temperature range, max.			341.47
Pvap	10.82	kPa	277.53	Calculated Property
Pvap	15.48	kPa	284.63	Calculated Property
Pvap	21.68	kPa	291.74	Calculated Property
Pvap	29.77	kPa	298.84	Calculated Property
Pvap	40.13	kPa	305.95	Calculated Property
Pvap	53.22	kPa	313.05	Calculated Property
Pvap	69.51	kPa	320.16	Calculated Property
Pvap	89.52	kPa	327.26	Calculated Property
Pvap	113.80	kPa	334.37	Calculated Property
Pvap	142.95	kPa	341.47	Calculated Property
Pvap	[2.72; 1741.24]	kPa	[253.93; 451.11]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39292e+01
Coefficient B			-2.55134e+03
Coefficient C			-5.65840e+01
Reference			Crowder, Taylor, et al., 1967, 2
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			253.93
Temperature range, max.			451.11
Pvap	2.72	kPa	253.93	Calculated Property
Pvap	9.90	kPa	275.84	Calculated Property
Pvap	28.50	kPa	297.75	Calculated Property
Pvap	68.78	kPa	319.66	Calculated Property
Pvap	144.97	kPa	341.57	Calculated Property
Pvap	274.70	kPa	363.47	Calculated Property
Pvap	478.01	kPa	385.38	Calculated Property
Pvap	776.17	kPa	407.29	Calculated Property
Pvap	1190.49	kPa	429.20	Calculated Property
Pvap	1741.24	kPa	451.11	Calculated Property

Similar Compounds

Find more compounds similar to Perfluoro(2-methylpentane).

Sources

• KDB Vapor Pressure Data
• 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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 ChEDL chemicals 1.5.2, from Marsh, K. N.; Abramson, A.; Ambrose, D.; Morton, D. W.; Nikitin, E.; Tsonopoulos, C.; Young, C. L. Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens. J. Chem. Eng. Data 2007, 52, 1509-1538.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Staveley, Lobo and Calado (1981), triple points ChEDL chemicals 1.5.2, from Staveley, L. A. K.; Lobo, L. Q.; Calado, J. C. G. Triple-Points of Low Melting Substances and Their Use in Cryogenic Work. Cryogenics 1981, 21, 131-144.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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