Chemical Properties of Hexane, 4-ethyl-2,2-dimethyl- (CAS 52896-99-8)

InChI

InChI=1S/C10H22/c1-6-9(7-2)8-10(3,4)5/h9H,6-8H2,1-5H3

InChI Key

QHLDBFLIDFTHQI-UHFFFAOYSA-N

Formula

C10H22

SMILES

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

Molecular Weight¹

142.29

CAS

52896-99-8

Other Names

• 2,2-Dimethyl-4-ethylhexane
• 4-Ethyl-2,2-dimethylhexane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• P_vap : Vapor 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
ω	0.3745		Relay (1.0) Calculated Property
ΔfG°	33.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-264.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	45.20	kJ/mol	NIST
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-5.47		Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
Pc	2161.32	kPa	Joback Calculated Property
Inp	[881.00; 881.30]
Inp	881.00		NIST
Inp	Outlier 881.30		NIST
Inp	881.00		NIST
Inp	881.00		NIST
Inp	881.00		NIST
Inp	881.00		NIST
Tboil	420.20 ± 1.50	K	NIST
Tc	586.85	K	Relay (1.0) Calculated Property
Tfus	168.79	K	Relay (1.0) Calculated Property
Vc	0.549	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.85; 537.24]	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			-3.23570e+01
Coefficient B			1.08560e+00
Coefficient C			-6.95200e-04
Coefficient D			1.79200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.85	J/mol×K	273.00	Calculated Property
Cp,gas	272.63	J/mol×K	353.78	Calculated Property
Cp,gas	322.82	J/mol×K	434.56	Calculated Property
Cp,gas	366.99	J/mol×K	515.33	Calculated Property
Cp,gas	405.70	J/mol×K	596.11	Calculated Property
Cp,gas	439.52	J/mol×K	676.89	Calculated Property
Cp,gas	469.02	J/mol×K	757.67	Calculated Property
Cp,gas	494.76	J/mol×K	838.44	Calculated Property
Cp,gas	517.32	J/mol×K	919.22	Calculated Property
Cp,gas	537.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0206027; 0.0002471]	Pa×s	[189.88; 420.85]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.19422e+01
Coefficient B			1.53040e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			189.88
Temperature range, max.			420.85
η	0.0206027	Pa×s	189.88	Calculated Property
η	0.0078915	Pa×s	215.54	Calculated Property
η	0.0037075	Pa×s	241.21	Calculated Property
η	0.0020142	Pa×s	266.87	Calculated Property
η	0.0012179	Pa×s	292.53	Calculated Property
η	0.0007987	Pa×s	318.20	Calculated Property
η	0.0005578	Pa×s	343.86	Calculated Property
η	0.0004095	Pa×s	369.53	Calculated Property
η	0.0003129	Pa×s	395.19	Calculated Property
η	0.0002471	Pa×s	420.85	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[307.32; 448.60]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40494e+01
Coefficient B			-3.38181e+03
Coefficient C			-6.15790e+01
Temperature range, min.			307.32
Temperature range, max.			448.60
Pvap	1.33	kPa	307.32	Calculated Property
Pvap	3.05	kPa	323.02	Calculated Property
Pvap	6.34	kPa	338.72	Calculated Property
Pvap	12.19	kPa	354.41	Calculated Property
Pvap	21.94	kPa	370.11	Calculated Property
Pvap	37.30	kPa	385.81	Calculated Property
Pvap	60.39	kPa	401.51	Calculated Property
Pvap	93.69	kPa	417.20	Calculated Property
Pvap	140.04	kPa	432.90	Calculated Property
Pvap	202.63	kPa	448.60	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 4-ethyl-2,2-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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