Chemical Properties of 2-Propanol, 1-(1,1-dimethylethoxy)- (CAS 57018-52-7)

InChI

InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3

InChI Key

GQCZPFJGIXHZMB-UHFFFAOYSA-N

Formula

C7H16O2

SMILES

CC(O)COC(C)(C)C

Molecular Weight¹

132.20

CAS

57018-52-7

Other Names

• 1-(1,1-dimethylethoxy)-2-propanol
• 1-tert-butoxy-2-propanol
• monopeopyleenglycol
• propylene glycol mono-tert-butyl ether

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-524.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.22	kJ/mol	Joback Calculated Property
ΔvapH°	57.12	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.182		Crippen Calculated Property
McVol	121.230	ml/mol	McGowan Calculated Property
Pc	2720.00	kPa	Critical Point and Vapor Pressure Measurements for Seven Compounds by a Low Residence Time Flow Method
Inp	[861.60; 862.00]
Inp	861.60		NIST
Inp	862.00		NIST
Tboil	426.76	K	Relay (1.0) Calculated Property
Tc	583.41	K	Relay (1.0) Calculated Property
Tfus	217.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.11; 419.64]	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			1.16100e+00
Coefficient B			7.71380e-01
Coefficient C			-4.51400e-04
Coefficient D			9.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.11	J/mol×K	273.00	Calculated Property
Cp,gas	221.92	J/mol×K	353.78	Calculated Property
Cp,gas	259.21	J/mol×K	434.56	Calculated Property
Cp,gas	292.28	J/mol×K	515.33	Calculated Property
Cp,gas	321.45	J/mol×K	596.11	Calculated Property
Cp,gas	347.03	J/mol×K	676.89	Calculated Property
Cp,gas	369.32	J/mol×K	757.67	Calculated Property
Cp,gas	388.65	J/mol×K	838.44	Calculated Property
Cp,gas	405.32	J/mol×K	919.22	Calculated Property
Cp,gas	419.64	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.3283391; 0.0002058]	Pa×s	[217.15; 450.83]	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			-1.53417e+01
Coefficient B			3.08960e+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.			217.15
Temperature range, max.			450.83
η	0.3283391	Pa×s	217.15	Calculated Property
η	0.0718460	Pa×s	243.11	Calculated Property
η	0.0210784	Pa×s	269.08	Calculated Property
η	0.0076737	Pa×s	295.04	Calculated Property
η	0.0032898	Pa×s	321.01	Calculated Property
η	0.0016009	Pa×s	346.97	Calculated Property
η	0.0008613	Pa×s	372.94	Calculated Property
η	0.0005023	Pa×s	398.90	Calculated Property
η	0.0003129	Pa×s	424.86	Calculated Property
η	0.0002058	Pa×s	450.83	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[319.82; 486.99]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.32063e+01
Coefficient B			-3.39378e+03
Coefficient C			-5.71180e+01
Temperature range, min.			319.82
Temperature range, max.			486.99
Pvap	1.33	kPa	319.82	Calculated Property
Pvap	3.13	kPa	338.39	Calculated Property
Pvap	6.61	kPa	356.97	Calculated Property
Pvap	12.79	kPa	375.54	Calculated Property
Pvap	23.01	kPa	394.12	Calculated Property
Pvap	38.93	kPa	412.69	Calculated Property
Pvap	62.53	kPa	431.27	Calculated Property
Pvap	96.03	kPa	449.84	Calculated Property
Pvap	141.87	kPa	468.42	Calculated Property
Pvap	202.65	kPa	486.99	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propanol, 1-(1,1-dimethylethoxy)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Critical Point and Vapor Pressure Measurements for Seven Compounds by a Low Residence Time Flow Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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