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

InChI

InChI=1S/C16H29NO3/c1-6-7-8-9-10-20-16(19)15(13(4)5)17-14(18)11-12(2)3/h11,13,15H,6-10H2,1-5H3,(H,17,18)

InChI Key

KQVAHKLHMYTIKP-UHFFFAOYSA-N

Formula

C16H29NO3

SMILES

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

Molecular Weight¹

283.41

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.11	kJ/mol	Joback Calculated Property
ΔvapH°	82.99	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.14		Relay (1.0) Calculated Property
logPoct/wat	3.217		Crippen Calculated Property
McVol	250.990	ml/mol	McGowan Calculated Property
Pc	1479.29	kPa	Joback Calculated Property
Inp	[1991.00; 1991.00]
Inp	1991.00		NIST
Inp	1991.00		NIST
Tboil	562.34	K	Relay (1.0) Calculated Property
Tc	776.99	K	Relay (1.0) Calculated Property
Tfus	327.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[363.87; 849.02]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.66500e+00
Coefficient B			1.54900e+00
Coefficient C			-8.74400e-04
Coefficient D			1.71760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	363.87	J/mol×K	273.00	Calculated Property
Cp,gas	448.83	J/mol×K	353.78	Calculated Property
Cp,gas	524.77	J/mol×K	434.56	Calculated Property
Cp,gas	592.21	J/mol×K	515.33	Calculated Property
Cp,gas	651.71	J/mol×K	596.11	Calculated Property
Cp,gas	703.80	J/mol×K	676.89	Calculated Property
Cp,gas	749.04	J/mol×K	757.67	Calculated Property
Cp,gas	787.96	J/mol×K	838.44	Calculated Property
Cp,gas	821.11	J/mol×K	919.22	Calculated Property
Cp,gas	849.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methylbut-2-enoyl)-, 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.
These property values are available through the Cheméo API. A free account gives you an access key.