Chemical Properties of L-Valine, N-(3-methylbut-2-enoyl)-, isobutyl ester

InChI

InChI=1S/C14H25NO3/c1-9(2)7-12(16)15-13(11(5)6)14(17)18-8-10(3)4/h7,10-11,13H,8H2,1-6H3,(H,15,16)

InChI Key

RGZHFAFXRZUHEO-UHFFFAOYSA-N

Formula

C14H25NO3

SMILES

CC(C)=CC(=O)NC(C(=O)OCC(C)C)C(C)C

Molecular Weight¹

255.35

• ω : Acentric Factor.
• 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).
• 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	0.6635		Relay (1.0) Calculated Property
ΔfH°gas	-714.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.41	kJ/mol	Joback Calculated Property
ΔvapH°	75.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.293		Crippen Calculated Property
McVol	222.810	ml/mol	McGowan Calculated Property
Pc	1736.11	kPa	Joback Calculated Property
Inp	[1755.00; 1755.00]
Inp	1755.00		NIST
Inp	1755.00		NIST
Tboil	543.35	K	Relay (1.0) Calculated Property
Tc	748.91	K	Relay (1.0) Calculated Property
Tfus	335.27	K	Relay (1.0) Calculated Property
Vc	0.794	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[624.38; 708.04]	J/mol×K	[684.90; 877.11]
Cp,gas	624.38	J/mol×K	684.90	Joback Calculated Property
Cp,gas	640.54	J/mol×K	716.94	Joback Calculated Property
Cp,gas	655.78	J/mol×K	748.97	Joback Calculated Property
Cp,gas	670.12	J/mol×K	781.01	Joback Calculated Property
Cp,gas	683.59	J/mol×K	813.04	Joback Calculated Property
Cp,gas	696.22	J/mol×K	845.08	Joback Calculated Property
Cp,gas	708.04	J/mol×K	877.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methylbut-2-enoyl)-, isobutyl ester.

Sources

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

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