Chemical Properties of Sarcosine, N-(4-trifluoromethylbenzoyl)-, pentadecyl ester

InChI

InChI=1S/C26H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-24(31)21-30(2)25(32)22-16-18-23(19-17-22)26(27,28)29/h16-19H,3-15,20-21H2,1-2H3

InChI Key

KSWHNZZAELRZSV-UHFFFAOYSA-N

Formula

C26H40F3NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

471.60

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	67.56	kJ/mol	Joback Calculated Property
ΔvapH°	125.00	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.28		Relay (1.0) Calculated Property
logPoct/wat	7.412		Crippen Calculated Property
McVol	377.740	ml/mol	McGowan Calculated Property
Pc	841.13	kPa	Joback Calculated Property
Inp	[3105.00; 3105.00]
Inp	3105.00		NIST
Inp	3105.00		NIST
Tboil	686.95	K	Relay (1.0) Calculated Property
Tfus	339.60	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, 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	[558.24; 1296.97]	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			-2.44750e+01
Coefficient B			2.53774e+00
Coefficient C			-1.57506e-03
Coefficient D			3.58760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	558.24	J/mol×K	273.00	Calculated Property
Cp,gas	692.07	J/mol×K	353.78	Calculated Property
Cp,gas	810.32	J/mol×K	434.56	Calculated Property
Cp,gas	914.12	J/mol×K	515.33	Calculated Property
Cp,gas	1004.60	J/mol×K	596.11	Calculated Property
Cp,gas	1082.90	J/mol×K	676.89	Calculated Property
Cp,gas	1150.15	J/mol×K	757.67	Calculated Property
Cp,gas	1207.49	J/mol×K	838.44	Calculated Property
Cp,gas	1256.05	J/mol×K	919.22	Calculated Property
Cp,gas	1296.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(4-trifluoromethylbenzoyl)-, pentadecyl 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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