Chemical Properties of 1-tert-Butoxy-2-propanol, trifluoroacetate

InChI

InChI=1S/C9H15F3O3/c1-6(5-14-8(2,3)4)15-7(13)9(10,11)12/h6H,5H2,1-4H3

InChI Key

KQUKTGUJHIFMOJ-UHFFFAOYSA-N

Formula

C9H15F3O3

SMILES

CC(COC(C)(C)C)OC(=O)C(F)(F)F

Molecular Weight¹

228.21

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1305.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.51	kJ/mol	Joback Calculated Property
ΔvapH°	52.54	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.296		Crippen Calculated Property
McVol	156.290	ml/mol	McGowan Calculated Property
Pc	2098.42	kPa	Joback Calculated Property
Inp	[878.00; 878.00]
Inp	878.00		NIST
Inp	878.00		NIST
Tboil	417.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.51; 534.94]	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			1.32610e+01
Coefficient B			1.03378e+00
Coefficient C			-6.56200e-04
Coefficient D			1.44100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.51	J/mol×K	273.00	Calculated Property
Cp,gas	303.24	J/mol×K	353.78	Calculated Property
Cp,gas	350.40	J/mol×K	434.56	Calculated Property
Cp,gas	391.46	J/mol×K	515.33	Calculated Property
Cp,gas	426.85	J/mol×K	596.11	Calculated Property
Cp,gas	457.05	J/mol×K	676.89	Calculated Property
Cp,gas	482.50	J/mol×K	757.67	Calculated Property
Cp,gas	503.66	J/mol×K	838.44	Calculated Property
Cp,gas	520.99	J/mol×K	919.22	Calculated Property
Cp,gas	534.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-tert-Butoxy-2-propanol, trifluoroacetate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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