Chemical Properties of 2,2',2''-Nitrilotriethanol, O, O'-bis(trifluoroacetyl)

InChI

InChI=1S/C10H13F6NO5/c11-9(12,13)7(19)21-5-2-17(1-4-18)3-6-22-8(20)10(14,15)16/h18H,1-6H2

InChI Key

JOGYYXONGISBQT-UHFFFAOYSA-N

Formula

C10H13F6NO5

SMILES

O=C(OCCN(CCO)CCOC(=O)C(F)(F)F)C(F)(F)F

Molecular Weight¹

341.20

Other Names

• [(2-Hydroxyethyl)azanediyl]bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-2094.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.15	kJ/mol	Joback Calculated Property
ΔvapH°	83.26	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
logPoct/wat	0.492		Crippen Calculated Property
McVol	193.110	ml/mol	McGowan Calculated Property
Inp	[1348.00; 1348.00]
Inp	1348.00		NIST
Inp	1348.00		NIST
Tboil	523.26	K	Relay (1.0) Calculated Property
Tfus	303.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[324.58; 653.52]	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			2.68160e+01
Coefficient B			1.32450e+00
Coefficient C			-9.16000e-04
Coefficient D			2.18200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	324.58	J/mol×K	273.00	Calculated Property
Cp,gas	390.41	J/mol×K	353.78	Calculated Property
Cp,gas	447.31	J/mol×K	434.56	Calculated Property
Cp,gas	495.98	J/mol×K	515.33	Calculated Property
Cp,gas	537.09	J/mol×K	596.11	Calculated Property
Cp,gas	571.34	J/mol×K	676.89	Calculated Property
Cp,gas	599.41	J/mol×K	757.67	Calculated Property
Cp,gas	622.01	J/mol×K	838.44	Calculated Property
Cp,gas	639.81	J/mol×K	919.22	Calculated Property
Cp,gas	653.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,2',2''-Nitrilotriethanol, O, O'-bis(trifluoroacetyl).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.