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

InChI

InChI=1S/C16H29NO3/c1-11(2)8-7-9-20-16(19)15(13(5)6)17-14(18)10-12(3)4/h10-11,13,15H,7-9H2,1-6H3,(H,17,18)

InChI Key

UJOFCLKIHCMJGP-UHFFFAOYSA-N

Formula

C16H29NO3

SMILES

CC(C)=CC(=O)NC(C(=O)OCCCC(C)C)C(C)C

Molecular Weight¹

283.41

• 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	0.7325		Relay (1.0) Calculated Property
ΔfG°	-125.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-759.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.00	kJ/mol	Joback Calculated Property
ΔvapH°	80.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-4.08		Relay (1.0) Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
McVol	250.990	ml/mol	McGowan Calculated Property
Pc	1536.66	kPa	Joback Calculated Property
Inp	[1934.00; 1934.00]
Inp	1934.00		NIST
Inp	1934.00		NIST
Tboil	560.54	K	Relay (1.0) Calculated Property
Tc	770.40	K	Relay (1.0) Calculated Property
Tfus	338.53	K	Relay (1.0) Calculated Property
Vc	0.890	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[742.04; 828.30]	J/mol×K	[748.53; 940.66]
Cp,gas	742.04	J/mol×K	748.53	Joback Calculated Property
Cp,gas	758.65	J/mol×K	780.55	Joback Calculated Property
Cp,gas	774.33	J/mol×K	812.57	Joback Calculated Property
Cp,gas	789.10	J/mol×K	844.59	Joback Calculated Property
Cp,gas	802.99	J/mol×K	876.61	Joback Calculated Property
Cp,gas	816.05	J/mol×K	908.64	Joback Calculated Property
Cp,gas	828.30	J/mol×K	940.66	Joback Calculated Property

Similar Compounds

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

Sources

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

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