Chemical Properties of L-Valine, N-(5-chlorovaleryl)-, isohexyl ester

InChI

InChI=1S/C16H30ClNO3/c1-12(2)8-7-11-21-16(20)15(13(3)4)18-14(19)9-5-6-10-17/h12-13,15H,5-11H2,1-4H3,(H,18,19)

InChI Key

CFLOADQQRCJLEQ-UHFFFAOYSA-N

Formula

C16H30ClNO3

SMILES

CC(C)CCCOC(=O)C(NC(=O)CCCCCl)C(C)C

Molecular Weight¹

319.87

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8223		Relay (1.0) Calculated Property
ΔfG°	-208.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-879.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.31	kJ/mol	Joback Calculated Property
ΔvapH°	91.20	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-4.09		Relay (1.0) Calculated Property
logPoct/wat	3.516		Crippen Calculated Property
McVol	267.530	ml/mol	McGowan Calculated Property
Pc	1429.38	kPa	Joback Calculated Property
Inp	[2188.00; 2188.00]
Inp	2188.00		NIST
Inp	2188.00		NIST
Tboil	577.66	K	Relay (1.0) Calculated Property
Tc	800.15	K	Relay (1.0) Calculated Property
Tfus	325.76	K	Relay (1.0) Calculated Property
Vc	0.949	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[796.78; 878.74]	J/mol×K	[781.92; 972.17]
Cp,gas	796.78	J/mol×K	781.92	Joback Calculated Property
Cp,gas	812.74	J/mol×K	813.63	Joback Calculated Property
Cp,gas	827.75	J/mol×K	845.34	Joback Calculated Property
Cp,gas	841.83	J/mol×K	877.04	Joback Calculated Property
Cp,gas	855.01	J/mol×K	908.75	Joback Calculated Property
Cp,gas	867.30	J/mol×K	940.46	Joback Calculated Property
Cp,gas	878.74	J/mol×K	972.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(5-chlorovaleryl)-, isohexyl ester.

Sources

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

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