Chemical Properties of Sarcosine, N-(2-trifluoromethylbenzoyl)-, nonyl ester

InChI

InChI=1S/C20H28F3NO3/c1-3-4-5-6-7-8-11-14-27-18(25)15-24(2)19(26)16-12-9-10-13-17(16)20(21,22)23/h9-10,12-13H,3-8,11,14-15H2,1-2H3

InChI Key

KHENWTLTKXAMSH-UHFFFAOYSA-N

Formula

C20H28F3NO3

SMILES

CCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

387.44

• 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).
• 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).
• 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	-1249.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.02	kJ/mol	Joback Calculated Property
ΔvapH°	98.45	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	5.071		Crippen Calculated Property
McVol	293.200	ml/mol	McGowan Calculated Property
Pc	1212.36	kPa	Joback Calculated Property
Inp	[2437.00; 2437.00]
Inp	2437.00		NIST
Inp	2437.00		NIST
Tboil	637.96	K	Relay (1.0) Calculated Property
Tfus	311.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[430.96; 987.42]	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			-1.90210e+01
Coefficient B			1.96774e+00
Coefficient C			-1.24866e-03
Coefficient D			2.87360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	430.96	J/mol×K	273.00	Calculated Property
Cp,gas	533.56	J/mol×K	353.78	Calculated Property
Cp,gas	623.86	J/mol×K	434.56	Calculated Property
Cp,gas	702.74	J/mol×K	515.33	Calculated Property
Cp,gas	771.13	J/mol×K	596.11	Calculated Property
Cp,gas	829.93	J/mol×K	676.89	Calculated Property
Cp,gas	880.05	J/mol×K	757.67	Calculated Property
Cp,gas	922.40	J/mol×K	838.44	Calculated Property
Cp,gas	957.89	J/mol×K	919.22	Calculated Property
Cp,gas	987.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(2-trifluoromethylbenzoyl)-, nonyl ester.

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.
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