Chemical Properties of L-Valine, N-(3-bromobenzoyl)-, butyl ester

InChI

InChI=1S/C16H22BrNO3/c1-4-5-9-21-16(20)14(11(2)3)18-15(19)12-7-6-8-13(17)10-12/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)

InChI Key

BGGWBOJSAOUCGG-UHFFFAOYSA-N

Formula

C16H22BrNO3

SMILES

CCCCOC(=O)C(NC(=O)c1cccc(Br)c1)C(C)C

Molecular Weight¹

356.26

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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	0.7520		Relay (1.0) Calculated Property
ΔfusH°	40.15	kJ/mol	Joback Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	3.547		Crippen Calculated Property
McVol	249.030	ml/mol	McGowan Calculated Property
Pc	1937.24	kPa	Joback Calculated Property
Inp	[2353.00; 2353.00]
Inp	2353.00		NIST
Inp	2353.00		NIST
Tboil	619.61	K	Relay (1.0) Calculated Property
Tc	858.00	K	Relay (1.0) Calculated Property
Tfus	339.08	K	Relay (1.0) Calculated Property
Vc	0.862	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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	[337.00; 767.38]	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			5.12300e+00
Coefficient B			1.42886e+00
Coefficient C			-8.23860e-04
Coefficient D			1.57260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.00	J/mol×K	273.00	Calculated Property
Cp,gas	414.47	J/mol×K	353.78	Calculated Property
Cp,gas	483.37	J/mol×K	434.56	Calculated Property
Cp,gas	544.19	J/mol×K	515.33	Calculated Property
Cp,gas	597.44	J/mol×K	596.11	Calculated Property
Cp,gas	643.60	J/mol×K	676.89	Calculated Property
Cp,gas	683.18	J/mol×K	757.67	Calculated Property
Cp,gas	716.67	J/mol×K	838.44	Calculated Property
Cp,gas	744.57	J/mol×K	919.22	Calculated Property
Cp,gas	767.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, butyl ester.

Sources

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

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