Chemical Properties of Hexane, 3,4-bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl- (CAS 62850-21-9)

InChI

InChI=1S/C18H38/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h13-14H,1-12H3

InChI Key

RMASWOHNLWIUPT-UHFFFAOYSA-N

Formula

C18H38

SMILES

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

Molecular Weight¹

254.49

CAS

62850-21-9

Other Names

• 1,1,2,2-Tetra-t-butylethane

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• 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	0.4711		Relay (1.0) Calculated Property
ΔcH°solid	-12189.00 ± 4.00	kJ/mol	NIST
ΔfG°	107.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-251.00 ± 4.00	kJ/mol	NIST
ΔfH°solid	-325.00 ± 4.00	kJ/mol	NIST
ΔfusH°	5.67	kJ/mol	Joback Calculated Property
ΔsubH°	[74.00; 74.30]	kJ/mol
ΔsubH°	74.00	kJ/mol	NIST
ΔsubH°	74.30	kJ/mol	NIST
ΔvapH°	64.28	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.31		Relay (1.0) Calculated Property
logPoct/wat	6.403		Crippen Calculated Property
McVol	264.480	ml/mol	McGowan Calculated Property
Pc	1227.70	kPa	Joback Calculated Property
Tboil	522.46	K	Relay (1.0) Calculated Property
Tc	720.43	K	Relay (1.0) Calculated Property
Tfus	317.84	K	Relay (1.0) Calculated Property
Vc	0.941	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Ionization energy 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
ΔsubH	[71.90; 74.27]	kJ/mol	[303.00; 334.50]
ΔsubH	74.27 ± 0.54	kJ/mol	303.00	NIST
ΔsubH	71.90	kJ/mol	334.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[380.86; 954.91]	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			-1.14730e+02
Coefficient B			2.22904e+00
Coefficient C			-1.64900e-03
Coefficient D			4.89600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	380.86	J/mol×K	273.00	Calculated Property
Cp,gas	489.15	J/mol×K	353.78	Calculated Property
Cp,gas	582.69	J/mol×K	434.56	Calculated Property
Cp,gas	663.05	J/mol×K	515.33	Calculated Property
Cp,gas	731.77	J/mol×K	596.11	Calculated Property
Cp,gas	790.39	J/mol×K	676.89	Calculated Property
Cp,gas	840.47	J/mol×K	757.67	Calculated Property
Cp,gas	883.55	J/mol×K	838.44	Calculated Property
Cp,gas	921.18	J/mol×K	919.22	Calculated Property
Cp,gas	954.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0298051; 0.0000995]	Pa×s	[272.30; 555.99]	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			-1.46887e+01
Coefficient B			3.04312e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			272.30
Temperature range, max.			555.99
η	0.0298051	Pa×s	272.30	Calculated Property
η	0.0093487	Pa×s	303.82	Calculated Property
η	0.0036465	Pa×s	335.34	Calculated Property
η	0.0016721	Pa×s	366.86	Calculated Property
η	0.0008674	Pa×s	398.38	Calculated Property
η	0.0004954	Pa×s	429.90	Calculated Property
η	0.0003055	Pa×s	461.42	Calculated Property
η	0.0002004	Pa×s	492.95	Calculated Property
η	0.0001383	Pa×s	524.47	Calculated Property
η	0.0000995	Pa×s	555.99	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 3,4-bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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