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

• 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°	42.70	kJ/mol	Joback Calculated Property
ΔvapH°	86.27	kJ/mol	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	1375.82	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	787.02	K	Relay (1.0) Calculated Property
Tfus	330.03	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	[385.08; 900.62]	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			1.75600e+00
Coefficient B			1.64400e+00
Coefficient C			-9.28800e-04
Coefficient D			1.83660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	385.08	J/mol×K	273.00	Calculated Property
Cp,gas	475.25	J/mol×K	353.78	Calculated Property
Cp,gas	555.84	J/mol×K	434.56	Calculated Property
Cp,gas	627.44	J/mol×K	515.33	Calculated Property
Cp,gas	690.62	J/mol×K	596.11	Calculated Property
Cp,gas	745.96	J/mol×K	676.89	Calculated Property
Cp,gas	794.06	J/mol×K	757.67	Calculated Property
Cp,gas	835.47	J/mol×K	838.44	Calculated Property
Cp,gas	870.80	J/mol×K	919.22	Calculated Property
Cp,gas	900.62	J/mol×K	1000.00	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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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