Chemical Properties of DL-Valine, N-methyl-N-hexyloxycarbonyl-, butyl ester

InChI

InChI=1S/C17H33NO4/c1-6-8-10-11-13-22-17(20)18(5)15(14(3)4)16(19)21-12-9-7-2/h14-15H,6-13H2,1-5H3

InChI Key

ZYHNTLOFHXOUSL-UHFFFAOYSA-N

Formula

C17H33NO4

SMILES

CCCCCCOC(=O)N(C)C(C(=O)OCCCC)C(C)C

Molecular Weight¹

315.45

• 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	-963.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.50	kJ/mol	Joback Calculated Property
ΔvapH°	90.13	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.68		Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	275.250	ml/mol	McGowan Calculated Property
Pc	1252.15	kPa	Joback Calculated Property
Inp	[1963.00; 1963.00]
Inp	1963.00		NIST
Inp	1963.00		NIST
Tboil	578.32	K	Relay (1.0) Calculated Property
Tc	766.69	K	Relay (1.0) Calculated Property
Tfus	251.57	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	[413.67; 951.70]	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			2.41980e+01
Coefficient B			1.64500e+00
Coefficient C			-8.30800e-04
Coefficient D			1.13300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	413.67	J/mol×K	273.00	Calculated Property
Cp,gas	507.20	J/mol×K	353.78	Calculated Property
Cp,gas	591.45	J/mol×K	434.56	Calculated Property
Cp,gas	666.79	J/mol×K	515.33	Calculated Property
Cp,gas	733.58	J/mol×K	596.11	Calculated Property
Cp,gas	792.16	J/mol×K	676.89	Calculated Property
Cp,gas	842.91	J/mol×K	757.67	Calculated Property
Cp,gas	886.18	J/mol×K	838.44	Calculated Property
Cp,gas	922.32	J/mol×K	919.22	Calculated Property
Cp,gas	951.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-hexyloxycarbonyl-, butyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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