Chemical Properties of L-Valine, N-(5-chlorovaleryl)-, isobutyl ester

InChI

InChI=1S/C14H26ClNO3/c1-10(2)9-19-14(18)13(11(3)4)16-12(17)7-5-6-8-15/h10-11,13H,5-9H2,1-4H3,(H,16,17)

InChI Key

HVHZIDOMBYAFJX-UHFFFAOYSA-N

Formula

C14H26ClNO3

SMILES

CC(C)COC(=O)C(NC(=O)CCCCCl)C(C)C

Molecular Weight¹

291.82

• 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).
• 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
ΔfH°gas	-835.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.71	kJ/mol	Joback Calculated Property
ΔvapH°	85.92	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.736		Crippen Calculated Property
McVol	239.350	ml/mol	McGowan Calculated Property
Pc	1607.71	kPa	Joback Calculated Property
Inp	[2012.00; 2012.00]
Inp	2012.00		NIST
Inp	2012.00		NIST
Tboil	561.80	K	Relay (1.0) Calculated Property
Tc	781.91	K	Relay (1.0) Calculated Property
Tfus	318.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[348.38; 785.50]	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			2.95650e+01
Coefficient B			1.35178e+00
Coefficient C			-7.03100e-04
Coefficient D			1.07260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	348.38	J/mol×K	273.00	Calculated Property
Cp,gas	424.54	J/mol×K	353.78	Calculated Property
Cp,gas	493.02	J/mol×K	434.56	Calculated Property
Cp,gas	554.14	J/mol×K	515.33	Calculated Property
Cp,gas	608.25	J/mol×K	596.11	Calculated Property
Cp,gas	655.69	J/mol×K	676.89	Calculated Property
Cp,gas	696.80	J/mol×K	757.67	Calculated Property
Cp,gas	731.91	J/mol×K	838.44	Calculated Property
Cp,gas	761.36	J/mol×K	919.22	Calculated Property
Cp,gas	785.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(5-chlorovaleryl)-, isobutyl 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.
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