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

• ω : Acentric Factor.
• 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
ω	0.3310		Relay (1.0) Calculated Property
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	-1.49		Relay (1.0) 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	213.27	K	Relay (1.0) Calculated Property
Vc	0.497	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	276.10	J/mol×K	298.15	NIST
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
Cp,gas	[187.68; 453.49]	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			-2.78300e+01
Coefficient B			9.52320e-01
Coefficient C			-6.44000e-04
Coefficient D			1.73000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.68	J/mol×K	273.00	Calculated Property
Cp,gas	236.14	J/mol×K	353.78	Calculated Property
Cp,gas	278.59	J/mol×K	434.56	Calculated Property
Cp,gas	315.58	J/mol×K	515.33	Calculated Property
Cp,gas	347.66	J/mol×K	596.11	Calculated Property
Cp,gas	375.37	J/mol×K	676.89	Calculated Property
Cp,gas	399.26	J/mol×K	757.67	Calculated Property
Cp,gas	419.88	J/mol×K	838.44	Calculated Property
Cp,gas	437.78	J/mol×K	919.22	Calculated Property
Cp,gas	453.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0127059; 0.0003009]	Pa×s	[206.99; 386.75]	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			-1.24187e+01
Coefficient B			1.66689e+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.			206.99
Temperature range, max.			386.75
η	0.0127059	Pa×s	206.99	Calculated Property
η	0.0062550	Pa×s	226.96	Calculated Property
η	0.0034533	Pa×s	246.94	Calculated Property
η	0.0020838	Pa×s	266.91	Calculated Property
η	0.0013491	Pa×s	286.88	Calculated Property
η	0.0009242	Pa×s	306.86	Calculated Property
η	0.0006631	Pa×s	326.83	Calculated Property
η	0.0004944	Pa×s	346.80	Calculated Property
η	0.0003805	Pa×s	366.78	Calculated Property
η	0.0003009	Pa×s	386.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[284.72; 402.69]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
Pvap	[1.32; 100.62]	kPa	[277.00; 382.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.31581e+01
Coefficient B			-2.66573e+03
Coefficient C			-7.00970e+01
Reference			Smutny and Bondi, 1961
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			277.00
Temperature range, max.			382.00
Pvap	1.32	kPa	277.00	Calculated Property
Pvap	2.62	kPa	288.67	Calculated Property
Pvap	4.85	kPa	300.33	Calculated Property
Pvap	8.48	kPa	312.00	Calculated Property
Pvap	14.09	kPa	323.67	Calculated Property
Pvap	22.37	kPa	335.33	Calculated Property
Pvap	34.16	kPa	347.00	Calculated Property
Pvap	50.42	kPa	358.67	Calculated Property
Pvap	72.19	kPa	370.33	Calculated Property
Pvap	100.62	kPa	382.00	Calculated Property

Similar Compounds

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

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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