Chemical Properties of Hexane, 2,2,4-trimethyl- (CAS 16747-26-5)

InChI

InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

InChI Key

AFTPEBDOGXRMNQ-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCC(C)CC(C)(C)C

Molecular Weight¹

128.26

CAS

16747-26-5

Other Names

• 2,2,4-Trimethylhexane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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).
• 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).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3210		KDB
AP	351.150	K	KDB
ΔcH°liquid	-6117.05 ± 0.84	kJ/mol	NIST
ΔfG°	22.52	kJ/mol	KDB
Δc,grossH	6117.05	kJ/mol	KDB
Δc,netH	5676.935	kJ/mol	KDB
ΔfH°gas	-243.40	kJ/mol	KDB
ΔfH°liquid	-282.80 ± 1.00	kJ/mol	NIST
ΔfusH°	8.13	kJ/mol	Joback Calculated Property
ΔvapH°	40.70	kJ/mol	NIST
log10WS	-3.11		Crippen Calculated Property
logPoct/wat	3.469		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2380.00	kPa	KDB
Inp	[777.00; 800.00]
Inp	Outlier 777.00		NIST
Inp	786.00		NIST
Inp	789.20		NIST
Inp	792.00		NIST
Inp	792.80		NIST
Inp	792.80		NIST
Inp	791.00		NIST
Inp	791.00		NIST
Inp	791.00		NIST
Inp	794.20		NIST
Inp	794.30		NIST
Inp	790.00		NIST
Inp	790.70		NIST
Inp	788.80		NIST
Inp	793.00		NIST
Inp	Outlier 800.00		NIST
Inp	Outlier 800.00		NIST
Inp	Outlier 800.00		NIST
Inp	792.00		NIST
Inp	789.00		NIST
Inp	792.00		NIST
Inp	783.00		NIST
Inp	785.00		NIST
Inp	786.00		NIST
Inp	787.00		NIST
Inp	789.00		NIST
Inp	794.00		NIST
Inp	791.00		NIST
Inp	786.50		NIST
Inp	789.00		NIST
Inp	787.00		NIST
Inp	790.00		NIST
Inp	792.00		NIST
Inp	Outlier 777.00		NIST
Inp	789.00		NIST
Inp	786.00		NIST
Inp	790.80		NIST
Inp	790.00		NIST
Inp	792.80		NIST
Inp	791.60		NIST
Inp	789.61		NIST
Inp	790.00		NIST
Inp	789.00		NIST
Inp	792.00		NIST
Inp	789.00		NIST
Inp	791.00		NIST
Inp	793.00		NIST
Inp	791.00		NIST
Inp	795.00		NIST
Inp	791.00		NIST
Inp	789.00		NIST
Inp	791.00		NIST
Inp	Outlier 777.00		NIST
Inp	792.00		NIST
Inp	790.00		NIST
Inp	789.00		NIST
Tboil	399.70	K	KDB
Tc	573.70	K	KDB
Tfus	[143.62; 153.15]	K
Tfus	153.00	K	KDB
Tfus	153.15 ± 0.40	K	NIST
Tfus	149.75 ± 0.20	K	NIST
Tfus	149.77 ± 1.50	K	NIST
Tfus	143.62 ± 0.60	K	NIST
Vc	0.507	m3/kmol	KDB
Zc	0.2527670		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.89; 359.82]	J/mol×K	[401.65; 579.13]
Cp,gas	273.89	J/mol×K	401.65	Joback Calculated Property
Cp,gas	289.98	J/mol×K	431.23	Joback Calculated Property
Cp,gas	305.33	J/mol×K	460.81	Joback Calculated Property
Cp,gas	319.96	J/mol×K	490.39	Joback Calculated Property
Cp,gas	333.90	J/mol×K	519.97	Joback Calculated Property
Cp,gas	347.18	J/mol×K	549.55	Joback Calculated Property
Cp,gas	359.82	J/mol×K	579.13	Joback Calculated Property
ΔvapH	[34.02; 41.00]	kJ/mol	[270.50; 399.70]
ΔvapH	40.50	kJ/mol	270.50	NIST
ΔvapH	41.00	kJ/mol	315.50	NIST
ΔvapH	39.50	kJ/mol	349.00	NIST
ΔvapH	34.02	kJ/mol	399.70	KDB
n0	1.40100		298.15	KDB
ρl	720.00	kg/m3	289.00	KDB
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[289.80; 427.25]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41733e+01
Coefficient B			-3.36653e+03
Coefficient C			-4.73560e+01
Temperature range, min.			289.80
Temperature range, max.			427.25
Pvap	1.33	kPa	289.80	Calculated Property
Pvap	3.04	kPa	305.07	Calculated Property
Pvap	6.30	kPa	320.34	Calculated Property
Pvap	12.12	kPa	335.62	Calculated Property
Pvap	21.80	kPa	350.89	Calculated Property
Pvap	37.09	kPa	366.16	Calculated Property
Pvap	60.11	kPa	381.43	Calculated Property
Pvap	93.38	kPa	396.71	Calculated Property
Pvap	139.82	kPa	411.98	Calculated Property
Pvap	202.66	kPa	427.25	Calculated Property
Pvap	[1.33; 2388.44]	kPa	[291.00; 573.50]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.11430e+01
Coefficient B			-7.88090e+03
Coefficient C			-1.13543e+01
Coefficient D			7.59218e-06
Temperature range, min.			291.00
Temperature range, max.			573.50
Pvap	1.33	kPa	291.00	Calculated Property
Pvap	6.73	kPa	322.39	Calculated Property
Pvap	24.10	kPa	353.78	Calculated Property
Pvap	67.24	kPa	385.17	Calculated Property
Pvap	156.28	kPa	416.56	Calculated Property
Pvap	316.88	kPa	447.94	Calculated Property
Pvap	579.76	kPa	479.33	Calculated Property
Pvap	981.26	kPa	510.72	Calculated Property
Pvap	1565.52	kPa	542.11	Calculated Property
Pvap	2388.44	kPa	573.50	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 2,2,4-trimethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• The pressure dependence of viscosity for 2,2,4 trimethylhexane to 1 GPa along the 20 C isotherm
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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