Chemical Properties of DL-Alanine, N-methyl-N-hexyloxycarbonyl-, heptyl ester

InChI

InChI=1S/C18H35NO4/c1-5-7-9-11-13-14-22-17(20)16(3)19(4)18(21)23-15-12-10-8-6-2/h16H,5-15H2,1-4H3

InChI Key

FNFSEQOEKBCZJE-UHFFFAOYSA-N

Formula

C18H35NO4

SMILES

CCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCC

Molecular Weight¹

329.47

• 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_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	-996.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.61	kJ/mol	Joback Calculated Property
ΔvapH°	96.84	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.21		Relay (1.0) Calculated Property
logPoct/wat	4.537		Crippen Calculated Property
McVol	289.340	ml/mol	McGowan Calculated Property
Pc	1164.84	kPa	Joback Calculated Property
Inp	[2130.00; 2130.00]
Inp	2130.00		NIST
Inp	2130.00		NIST
Tboil	592.71	K	Relay (1.0) Calculated Property
Tc	784.49	K	Relay (1.0) Calculated Property
Tfus	270.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[435.20; 1002.75]	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			2.49710e+01
Coefficient B			1.73408e+00
Coefficient C			-8.82000e-04
Coefficient D			1.25700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	435.20	J/mol×K	273.00	Calculated Property
Cp,gas	533.63	J/mol×K	353.78	Calculated Property
Cp,gas	622.28	J/mol×K	434.56	Calculated Property
Cp,gas	701.57	J/mol×K	515.33	Calculated Property
Cp,gas	771.88	J/mol×K	596.11	Calculated Property
Cp,gas	833.62	J/mol×K	676.89	Calculated Property
Cp,gas	887.18	J/mol×K	757.67	Calculated Property
Cp,gas	932.95	J/mol×K	838.44	Calculated Property
Cp,gas	971.35	J/mol×K	919.22	Calculated Property
Cp,gas	1002.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-hexyloxycarbonyl-, 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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