Chemical Properties of Sarcosine, N-(3-fluorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H34FNO3/c1-3-4-5-6-7-8-9-10-11-12-16-27-21(25)18-24(2)22(26)19-14-13-15-20(23)17-19/h13-15,17H,3-12,16,18H2,1-2H3

InChI Key

AINQNEMXMVMICA-UHFFFAOYSA-N

Formula

C22H34FNO3

SMILES

CCCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1

Molecular Weight¹

379.51

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	58.46	kJ/mol	Joback Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	5.362		Crippen Calculated Property
McVol	317.840	ml/mol	McGowan Calculated Property
Pc	1116.31	kPa	Joback Calculated Property
Inp	[2788.00; 2788.00]
Inp	2788.00		NIST
Inp	2788.00		NIST
Tboil	656.82	K	Relay (1.0) Calculated Property
Tfus	299.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[458.45; 1074.99]	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			-8.54800e+00
Coefficient B			2.00834e+00
Coefficient C			-1.15286e-03
Coefficient D			2.28060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.45	J/mol×K	273.00	Calculated Property
Cp,gas	567.77	J/mol×K	353.78	Calculated Property
Cp,gas	665.20	J/mol×K	434.56	Calculated Property
Cp,gas	751.46	J/mol×K	515.33	Calculated Property
Cp,gas	827.29	J/mol×K	596.11	Calculated Property
Cp,gas	893.39	J/mol×K	676.89	Calculated Property
Cp,gas	950.49	J/mol×K	757.67	Calculated Property
Cp,gas	999.31	J/mol×K	838.44	Calculated Property
Cp,gas	1040.57	J/mol×K	919.22	Calculated Property
Cp,gas	1074.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(3-fluorobenzoyl)-, dodecyl 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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