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

InChI

InChI=1S/C18H26BrNO3/c1-4-5-6-7-11-23-18(22)16(13(2)3)20-17(21)14-9-8-10-15(19)12-14/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,20,21)

InChI Key

LOXGCZNKWIALOH-UHFFFAOYSA-N

Formula

C18H26BrNO3

SMILES

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

Molecular Weight¹

384.31

• 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°	-60.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.93	kJ/mol	Joback Calculated Property
ΔfusH°	43.75	kJ/mol	Joback Calculated Property
ΔvapH°	86.60	kJ/mol	Joback Calculated Property
log10WS	-5.90		Crippen Calculated Property
logPoct/wat	4.327		Crippen Calculated Property
McVol	277.210	ml/mol	McGowan Calculated Property
Pc	1703.31	kPa	Joback Calculated Property
Inp	[2548.00; 2548.00]
Inp	2548.00		NIST
Inp	2548.00		NIST
Tboil	888.51	K	Joback Calculated Property
Tc	1105.97	K	Joback Calculated Property
Tfus	536.11	K	Joback Calculated Property
Vc	1.050	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[830.48; 898.86]	J/mol×K	[888.51; 1105.97]
Cp,gas	830.48	J/mol×K	888.51	Joback Calculated Property
Cp,gas	844.43	J/mol×K	924.75	Joback Calculated Property
Cp,gas	857.29	J/mol×K	961.00	Joback Calculated Property
Cp,gas	869.12	J/mol×K	997.24	Joback Calculated Property
Cp,gas	879.95	J/mol×K	1033.49	Joback Calculated Property
Cp,gas	889.85	J/mol×K	1069.73	Joback Calculated Property
Cp,gas	898.86	J/mol×K	1105.97	Joback Calculated Property

Similar Compounds

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

Sources

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

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