Chemical Properties of Di-tert-Butyl ether (CAS 6163-66-2)

InChI

InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3

InChI Key

AQEFLFZSWDEAIP-UHFFFAOYSA-N

Formula

C8H18O

SMILES

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

Molecular Weight¹

130.23

CAS

6163-66-2

Other Names

• (tert-C4H9)2O
• 1,1'-OXYBIS(1,1-DIMETHYLETHANE)
• 2,2'-OXYBIS-2-METHYL-PROPANE
• Propane, 2,2'-oxybis[2-methyl-
• tert-Butyl ether

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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°_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).
• 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).
• ρ_c : Critical density (kg/m³).
• 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
PAff	887.40	kJ/mol	NIST
BasG	860.00	kJ/mol	NIST
ΔcH°liquid	[-5322.10; -5318.30]	kJ/mol
ΔcH°liquid	-5322.10 ± 0.61	kJ/mol	NIST
ΔcH°liquid	-5320.95	kJ/mol	NIST
ΔcH°liquid	-5318.30 ± 1.00	kJ/mol	NIST
ΔfG°	-82.84	kJ/mol	Joback Calculated Property
ΔfH°gas	[-362.00; -361.10]	kJ/mol
ΔfH°gas	-361.10 ± 0.80	kJ/mol	NIST
ΔfH°gas	-362.00 ± 1.60	kJ/mol	NIST
ΔfH°gas	-361.90 ± 1.30	kJ/mol	NIST
ΔfH°liquid	[-402.00; -398.45]	kJ/mol
ΔfH°liquid	-398.45 ± 0.72	kJ/mol	NIST
ΔfH°liquid	-399.60 ± 1.20	kJ/mol	NIST
ΔfH°liquid	-402.00	kJ/mol	NIST
ΔfusH°	2.84	kJ/mol	Joback Calculated Property
ΔvapH°	[37.20; 38.00]	kJ/mol
ΔvapH°	37.70 ± 0.30	kJ/mol	NIST
ΔvapH°	37.20	kJ/mol	NIST
ΔvapH°	37.60 ± 0.90	kJ/mol	NIST
ΔvapH°	37.60 ± 0.10	kJ/mol	NIST
ΔvapH°	38.00	kJ/mol	NIST
IE	[8.81; 8.94]	eV
IE	8.88 ± 0.06	eV	NIST
IE	8.81	eV	NIST
IE	8.94 ± 0.01	eV	NIST
log10WS	-2.48		Crippen Calculated Property
logPoct/wat	2.600		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	[2420.00; 2425.00]	kPa
Pc	2420.00	kPa	KDB
Pc	2425.00 ± 150.00	kPa	NIST
ρc	259.80 ± 11.98	kg/m3	NIST
Tboil	[379.90; 380.38]	K
Tboil	380.38	K	KDB
Tboil	379.90 ± 0.80	K	NIST
Tc	[550.00; 555.00]	K
Tc	550.00	K	KDB
Tc	555.00 ± 2.00	K	NIST
Tfus	206.99	K	Joback Calculated Property
Vc	0.479	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[260.30; 343.33]	J/mol×K	[398.40; 584.50]
Cp,gas	260.30	J/mol×K	398.40	Joback Calculated Property
Cp,gas	276.06	J/mol×K	429.42	Joback Calculated Property
Cp,gas	291.01	J/mol×K	460.43	Joback Calculated Property
Cp,gas	305.18	J/mol×K	491.45	Joback Calculated Property
Cp,gas	318.61	J/mol×K	522.47	Joback Calculated Property
Cp,gas	331.31	J/mol×K	553.49	Joback Calculated Property
Cp,gas	343.33	J/mol×K	584.50	Joback Calculated Property
Cp,liquid	276.10	J/mol×K	298.15	NIST
η	[0.0002653; 0.0127059]	Pa×s	[206.99; 398.40]
η	0.0127059	Pa×s	206.99	Joback Calculated Property
η	0.0043347	Pa×s	238.89	Joback Calculated Property
η	0.0019053	Pa×s	270.79	Joback Calculated Property
η	0.0009959	Pa×s	302.69	Joback Calculated Property
η	0.0005891	Pa×s	334.60	Joback Calculated Property
η	0.0003818	Pa×s	366.50	Joback Calculated Property
η	0.0002653	Pa×s	398.40	Joback Calculated Property
ΔvapH	[31.60; 38.70]	kJ/mol	[329.50; 335.50]
ΔvapH	38.70	kJ/mol	329.50	NIST
ΔvapH	37.30	kJ/mol	335.50	NIST
ΔvapH	31.60	kJ/mol	335.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[284.72; 402.69]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54392e+01
Coefficient B			-3.60333e+03
Coefficient C			-4.69010e+01
Temperature range, min.			284.72
Temperature range, max.			402.69
Pvap	1.33	kPa	284.72	Calculated Property
Pvap	2.94	kPa	297.83	Calculated Property
Pvap	6.00	kPa	310.94	Calculated Property
Pvap	11.44	kPa	324.04	Calculated Property
Pvap	20.59	kPa	337.15	Calculated Property
Pvap	35.20	kPa	350.26	Calculated Property
Pvap	57.57	kPa	363.37	Calculated Property
Pvap	90.55	kPa	376.47	Calculated Property
Pvap	137.56	kPa	389.58	Calculated Property
Pvap	202.65	kPa	402.69	Calculated Property

Similar Compounds

Find more compounds similar to Di-tert-Butyl ether.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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