Chemical Properties of Sarcosine, N-(3-methylbenzoyl)-, heptyl ester

InChI

InChI=1S/C18H27NO3/c1-4-5-6-7-8-12-22-18(21)19-15(3)17(20)16-11-9-10-14(2)13-16/h9-11,13,15H,4-8,12H2,1-3H3,(H,19,21)

InChI Key

HEGKQYXVFPULQI-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

CCCCCCCOC(=O)NC(C)C(=O)c1cccc(C)c1

Molecular Weight¹

305.42

• 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).
• 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_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	-631.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.57	kJ/mol	Joback Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-4.65		Relay (1.0) Calculated Property
logPoct/wat	4.263		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1548.78	kPa	Joback Calculated Property
Inp	[2379.00; 2379.00]
Inp	2379.00		NIST
Inp	2379.00		NIST
Tboil	616.73	K	Relay (1.0) Calculated Property
Tc	855.48	K	Relay (1.0) Calculated Property
Tfus	320.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[365.76; 860.96]	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			-3.20400e+00
Coefficient B			1.57476e+00
Coefficient C			-8.58060e-04
Coefficient D			1.47460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	365.76	J/mol×K	273.00	Calculated Property
Cp,gas	453.05	J/mol×K	353.78	Calculated Property
Cp,gas	531.18	J/mol×K	434.56	Calculated Property
Cp,gas	600.63	J/mol×K	515.33	Calculated Property
Cp,gas	661.85	J/mol×K	596.11	Calculated Property
Cp,gas	715.32	J/mol×K	676.89	Calculated Property
Cp,gas	761.50	J/mol×K	757.67	Calculated Property
Cp,gas	800.85	J/mol×K	838.44	Calculated Property
Cp,gas	833.85	J/mol×K	919.22	Calculated Property
Cp,gas	860.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(3-methylbenzoyl)-, heptyl 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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