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

InChI

InChI=1S/C22H34BrNO3/c1-4-5-6-7-8-9-10-11-15-27-22(26)20(17(2)3)24-21(25)18-13-12-14-19(23)16-18/h12-14,16-17,20H,4-11,15H2,1-3H3,(H,24,25)

InChI Key

DRPWVWMEBOPNPV-UHFFFAOYSA-N

Formula

C22H34BrNO3

SMILES

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

Molecular Weight¹

440.41

• 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).
• 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
ΔfG°	-26.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-560.49	kJ/mol	Joback Calculated Property
ΔfusH°	54.11	kJ/mol	Joback Calculated Property
ΔvapH°	95.50	kJ/mol	Joback Calculated Property
log10WS	-7.57		Crippen Calculated Property
logPoct/wat	5.887		Crippen Calculated Property
McVol	333.570	ml/mol	McGowan Calculated Property
Pc	1269.16	kPa	Joback Calculated Property
Inp	[2954.00; 2954.00]
Inp	2954.00		NIST
Inp	2954.00		NIST
Tboil	980.03	K	Joback Calculated Property
Tc	1202.22	K	Joback Calculated Property
Tfus	581.19	K	Joback Calculated Property
Vc	1.274	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1068.21; 1140.26]	J/mol×K	[980.03; 1202.22]
Cp,gas	1068.21	J/mol×K	980.03	Joback Calculated Property
Cp,gas	1083.00	J/mol×K	1017.06	Joback Calculated Property
Cp,gas	1096.58	J/mol×K	1054.09	Joback Calculated Property
Cp,gas	1109.03	J/mol×K	1091.13	Joback Calculated Property
Cp,gas	1120.42	J/mol×K	1128.16	Joback Calculated Property
Cp,gas	1130.81	J/mol×K	1165.19	Joback Calculated Property
Cp,gas	1140.26	J/mol×K	1202.22	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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