Chemical Properties of Sarcosine, N-(4-methylbenzoyl)-, isobutyl ester

InChI

InChI=1S/C15H21NO3/c1-11(2)10-19-14(17)9-16(4)15(18)13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3

InChI Key

IHAMTAGWELIWOU-UHFFFAOYSA-N

Formula

C15H21NO3

SMILES

Cc1ccc(C(=O)N(C)CC(=O)OCC(C)C)cc1

Molecular Weight¹

263.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ΔfusH°	33.72	kJ/mol	Joback Calculated Property
IE	8.49	eV	Relay (1.0) Calculated Property
logPoct/wat	2.266		Crippen Calculated Property
McVol	217.440	ml/mol	McGowan Calculated Property
Pc	1944.08	kPa	Joback Calculated Property
Inp	[2066.00; 2066.00]
Inp	2066.00		NIST
Inp	2066.00		NIST
Tboil	614.27	K	Relay (1.0) Calculated Property
Tc	807.59	K	Relay (1.0) Calculated Property
Tfus	309.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[301.44; 707.32]	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			-9.95800e+00
Coefficient B			1.33748e+00
Coefficient C			-7.58860e-04
Coefficient D			1.38660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	301.44	J/mol×K	273.00	Calculated Property
Cp,gas	374.37	J/mol×K	353.78	Calculated Property
Cp,gas	439.33	J/mol×K	434.56	Calculated Property
Cp,gas	496.74	J/mol×K	515.33	Calculated Property
Cp,gas	547.04	J/mol×K	596.11	Calculated Property
Cp,gas	590.68	J/mol×K	676.89	Calculated Property
Cp,gas	628.09	J/mol×K	757.67	Calculated Property
Cp,gas	659.70	J/mol×K	838.44	Calculated Property
Cp,gas	685.97	J/mol×K	919.22	Calculated Property
Cp,gas	707.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(4-methylbenzoyl)-, 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.
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