Chemical Properties of Sarcosine, N-(2-methylbenzoyl)-, undecyl ester

InChI

InChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-14-17-26-21(24)18-23(3)22(25)20-16-13-12-15-19(20)2/h12-13,15-16H,4-11,14,17-18H2,1-3H3

InChI Key

BJNSYMPTAIZPKV-UHFFFAOYSA-N

Formula

C22H35NO3

SMILES

CCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C

Molecular Weight¹

361.53

• 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).
• 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
ΔfH°gas	-662.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.38	kJ/mol	Joback Calculated Property
ΔvapH°	113.12	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	5.141		Crippen Calculated Property
McVol	316.070	ml/mol	McGowan Calculated Property
Pc	1150.65	kPa	Joback Calculated Property
Inp	[2756.00; 2756.00]
Inp	2756.00		NIST
Inp	2756.00		NIST
Tboil	655.77	K	Relay (1.0) Calculated Property
Tfus	305.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[450.25; 1067.92]	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			-1.46390e+01
Coefficient B			1.99656e+00
Coefficient C			-1.13646e-03
Coefficient D			2.22460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	450.25	J/mol×K	273.00	Calculated Property
Cp,gas	559.31	J/mol×K	353.78	Calculated Property
Cp,gas	656.63	J/mol×K	434.56	Calculated Property
Cp,gas	742.89	J/mol×K	515.33	Calculated Property
Cp,gas	818.82	J/mol×K	596.11	Calculated Property
Cp,gas	885.10	J/mol×K	676.89	Calculated Property
Cp,gas	942.45	J/mol×K	757.67	Calculated Property
Cp,gas	991.57	J/mol×K	838.44	Calculated Property
Cp,gas	1033.16	J/mol×K	919.22	Calculated Property
Cp,gas	1067.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(2-methylbenzoyl)-, undecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.