Chemical Properties of Sarcosine, N-(2-fluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C16H22FNO3/c1-12(2)7-6-10-21-15(19)11-18(3)16(20)13-8-4-5-9-14(13)17/h4-5,8-9,12H,6-7,10-11H2,1-3H3

InChI Key

PINQMOVQVPGXRE-UHFFFAOYSA-N

Formula

C16H22FNO3

SMILES

CC(C)CCCOC(=O)CN(C)C(=O)c1ccccc1F

Molecular Weight¹

295.35

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.39	kJ/mol	Joback Calculated Property
log10WS	-3.74		Relay (1.0) Calculated Property
logPoct/wat	2.877		Crippen Calculated Property
McVol	233.300	ml/mol	McGowan Calculated Property
Inp	[2122.00; 2122.00]
Inp	2122.00		NIST
Inp	2122.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[330.85; 765.98]	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			-4.77600e+00
Coefficient B			1.44426e+00
Coefficient C			-8.29660e-04
Coefficient D			1.56160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	330.85	J/mol×K	273.00	Calculated Property
Cp,gas	409.25	J/mol×K	353.78	Calculated Property
Cp,gas	478.98	J/mol×K	434.56	Calculated Property
Cp,gas	540.54	J/mol×K	515.33	Calculated Property
Cp,gas	594.42	J/mol×K	596.11	Calculated Property
Cp,gas	641.13	J/mol×K	676.89	Calculated Property
Cp,gas	681.14	J/mol×K	757.67	Calculated Property
Cp,gas	714.96	J/mol×K	838.44	Calculated Property
Cp,gas	743.07	J/mol×K	919.22	Calculated Property
Cp,gas	765.98	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(2-fluorobenzoyl)-, isohexyl ester.

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.
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