Chemical Properties of Sarcosylsarcosine, n-propoxycarbonyl-, undecyl ester

InChI

InChI=1S/C21H40N2O5/c1-5-7-8-9-10-11-12-13-14-16-27-20(25)18-22(3)19(24)17-23(4)21(26)28-15-6-2/h5-18H2,1-4H3

InChI Key

MTOOOSVVGZHZMD-UHFFFAOYSA-N

Formula

C21H40N2O5

SMILES

CCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC

Molecular Weight¹

400.55

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfusH°	66.53	kJ/mol	Joback Calculated Property
ΔvapH°	113.04	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.04		Relay (1.0) Calculated Property
logPoct/wat	3.997		Crippen Calculated Property
McVol	343.160	ml/mol	McGowan Calculated Property
Inp	[2765.00; 2765.00]
Inp	2765.00		NIST
Inp	2765.00		NIST
Tboil	639.72	K	Relay (1.0) Calculated Property
Tfus	293.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[515.59; 1184.03]	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			2.05940e+01
Coefficient B			2.10908e+00
Coefficient C			-1.13590e-03
Coefficient D			1.90260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	515.59	J/mol×K	273.00	Calculated Property
Cp,gas	633.00	J/mol×K	353.78	Calculated Property
Cp,gas	738.22	J/mol×K	434.56	Calculated Property
Cp,gas	831.85	J/mol×K	515.33	Calculated Property
Cp,gas	914.50	J/mol×K	596.11	Calculated Property
Cp,gas	986.77	J/mol×K	676.89	Calculated Property
Cp,gas	1049.25	J/mol×K	757.67	Calculated Property
Cp,gas	1102.56	J/mol×K	838.44	Calculated Property
Cp,gas	1147.28	J/mol×K	919.22	Calculated Property
Cp,gas	1184.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosylsarcosine, n-propoxycarbonyl-, undecyl 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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