Chemical Properties of Sarcosine, n-pentafluorobenzoyl-, isobutyl ester

InChI

InChI=1S/C14H14F5NO3/c1-6(2)5-23-7(21)4-20(3)14(22)8-9(15)11(17)13(19)12(18)10(8)16/h6H,4-5H2,1-3H3

InChI Key

CWQBURVXWAFZDT-UHFFFAOYSA-N

Formula

C14H14F5NO3

SMILES

CC(C)COC(=O)CN(C)C(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

339.26

• 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).
• IE : Ionization energy (eV).
• 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_c : Critical 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	-1291.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.98	kJ/mol	Joback Calculated Property
ΔvapH°	80.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
logPoct/wat	2.653		Crippen Calculated Property
McVol	212.200	ml/mol	McGowan Calculated Property
Pc	1656.49	kPa	Joback Calculated Property
Inp	[1737.00; 1737.00]
Inp	1737.00		NIST
Inp	1737.00		NIST
Tboil	563.24	K	Relay (1.0) Calculated Property
Tc	753.90	K	Relay (1.0) Calculated Property
Tfus	317.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[331.42; 678.92]	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			7.86020e+01
Coefficient B			1.06346e+00
Coefficient C			-5.18300e-04
Coefficient D			5.51600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	331.42	J/mol×K	273.00	Calculated Property
Cp,gas	392.40	J/mol×K	353.78	Calculated Property
Cp,gas	447.39	J/mol×K	434.56	Calculated Property
Cp,gas	496.54	J/mol×K	515.33	Calculated Property
Cp,gas	540.05	J/mol×K	596.11	Calculated Property
Cp,gas	578.08	J/mol×K	676.89	Calculated Property
Cp,gas	610.81	J/mol×K	757.67	Calculated Property
Cp,gas	638.41	J/mol×K	838.44	Calculated Property
Cp,gas	661.05	J/mol×K	919.22	Calculated Property
Cp,gas	678.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, n-pentafluorobenzoyl-, isobutyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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