Chemical Properties of Sarcosine, n-(3-fluorobenzoyl)-, hexyl ester

InChI

InChI=1S/C16H22FNO3/c1-3-4-5-6-10-21-15(19)12-18(2)16(20)13-8-7-9-14(17)11-13/h7-9,11H,3-6,10,12H2,1-2H3

InChI Key

FMPYAHUESVIVFQ-UHFFFAOYSA-N

Formula

C16H22FNO3

SMILES

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

Molecular Weight¹

295.35

• 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°	42.92	kJ/mol	Joback Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	3.021		Crippen Calculated Property
McVol	233.300	ml/mol	McGowan Calculated Property
Pc	1711.78	kPa	Joback Calculated Property
Inp	[2157.00; 2157.00]
Inp	2157.00		NIST
Inp	2157.00		NIST
Tboil	612.85	K	Relay (1.0) Calculated Property
Tfus	283.29	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	[331.17; 765.45]	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			-3.09400e+00
Coefficient B			1.43834e+00
Coefficient C			-8.26460e-04
Coefficient D			1.56660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	331.17	J/mol×K	273.00	Calculated Property
Cp,gas	409.26	J/mol×K	353.78	Calculated Property
Cp,gas	478.73	J/mol×K	434.56	Calculated Property
Cp,gas	540.09	J/mol×K	515.33	Calculated Property
Cp,gas	593.82	J/mol×K	596.11	Calculated Property
Cp,gas	640.42	J/mol×K	676.89	Calculated Property
Cp,gas	680.39	J/mol×K	757.67	Calculated Property
Cp,gas	714.22	J/mol×K	838.44	Calculated Property
Cp,gas	742.41	J/mol×K	919.22	Calculated Property
Cp,gas	765.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, n-(3-fluorobenzoyl)-, hexyl 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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