Chemical Properties of L-Valine, N-(3-phenylpropionyl)-, hexyl ester

InChI

InChI=1S/C20H31NO3/c1-4-5-6-10-15-24-20(23)19(16(2)3)21-18(22)14-13-17-11-8-7-9-12-17/h7-9,11-12,16,19H,4-6,10,13-15H2,1-3H3,(H,21,22)

InChI Key

XPEPTRGJXJNZIG-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

CCCCCCOC(=O)C(NC(=O)CCc1ccccc1)C(C)C

Molecular Weight¹

333.47

• ω : Acentric Factor.
• 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).
• 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	0.8651		Relay (1.0) Calculated Property
ΔfusH°	45.62	kJ/mol	Joback Calculated Property
ΔvapH°	104.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	3.883		Crippen Calculated Property
McVol	287.890	ml/mol	McGowan Calculated Property
Pc	1361.64	kPa	Joback Calculated Property
Inp	[2465.00; 2465.00]
Inp	2465.00		NIST
Inp	2465.00		NIST
Tboil	617.45	K	Relay (1.0) Calculated Property
Tc	858.95	K	Relay (1.0) Calculated Property
Tfus	330.17	K	Relay (1.0) Calculated Property
Vc	1.034	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[903.15; 983.40]	J/mol×K	[845.26; 1048.78]
Cp,gas	903.15	J/mol×K	845.26	Joback Calculated Property
Cp,gas	919.37	J/mol×K	879.18	Joback Calculated Property
Cp,gas	934.39	J/mol×K	913.10	Joback Calculated Property
Cp,gas	948.25	J/mol×K	947.02	Joback Calculated Property
Cp,gas	961.01	J/mol×K	980.94	Joback Calculated Property
Cp,gas	972.71	J/mol×K	1014.86	Joback Calculated Property
Cp,gas	983.40	J/mol×K	1048.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-phenylpropionyl)-, hexyl 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.
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