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

InChI

InChI=1S/C17H31NO3/c1-6-7-8-9-10-11-21-17(20)16(14(4)5)18-15(19)12-13(2)3/h12,14,16H,6-11H2,1-5H3,(H,18,19)

InChI Key

OXCDCQWYQJSHMV-UHFFFAOYSA-N

Formula

C17H31NO3

SMILES

CCCCCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C

Molecular Weight¹

297.43

• 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	0.8017		Relay (1.0) Calculated Property
ΔfG°	-114.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-760.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.12	kJ/mol	Joback Calculated Property
ΔvapH°	84.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-4.50		Relay (1.0) Calculated Property
logPoct/wat	3.607		Crippen Calculated Property
McVol	265.080	ml/mol	McGowan Calculated Property
Pc	1418.64	kPa	Joback Calculated Property
Inp	[2090.00; 2090.00]
Inp	2090.00		NIST
Inp	2090.00		NIST
Tboil	570.90	K	Relay (1.0) Calculated Property
Tc	783.00	K	Relay (1.0) Calculated Property
Tfus	338.08	K	Relay (1.0) Calculated Property
Vc	0.952	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[798.96; 886.01]	J/mol×K	[771.85; 961.60]
Cp,gas	798.96	J/mol×K	771.85	Joback Calculated Property
Cp,gas	815.69	J/mol×K	803.48	Joback Calculated Property
Cp,gas	831.49	J/mol×K	835.10	Joback Calculated Property
Cp,gas	846.39	J/mol×K	866.73	Joback Calculated Property
Cp,gas	860.42	J/mol×K	898.35	Joback Calculated Property
Cp,gas	873.61	J/mol×K	929.98	Joback Calculated Property
Cp,gas	886.01	J/mol×K	961.60	Joback Calculated Property

Similar Compounds

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

Sources

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

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