Chemical Properties of «beta»-Alanine, N-(3-bromobenzoyl)-, propyl ester

InChI

InChI=1S/C13H16BrNO3/c1-2-8-18-12(16)6-7-15-13(17)10-4-3-5-11(14)9-10/h3-5,9H,2,6-8H2,1H3,(H,15,17)

InChI Key

PTJPZNQZNKBUCL-UHFFFAOYSA-N

Formula

C13H16BrNO3

SMILES

CCCOC(=O)CCNC(=O)c1cccc(Br)c1

Molecular Weight¹

314.18

• 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°	-97.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-364.17	kJ/mol	Joback Calculated Property
ΔfusH°	37.85	kJ/mol	Joback Calculated Property
ΔvapH°	76.24	kJ/mol	Joback Calculated Property
log10WS	-3.93		Crippen Calculated Property
logPoct/wat	2.522		Crippen Calculated Property
McVol	206.760	ml/mol	McGowan Calculated Property
Pc	2605.74	kPa	Joback Calculated Property
Inp	[2275.00; 2275.00]
Inp	2275.00		NIST
Inp	2275.00		NIST
Tboil	774.99	K	Joback Calculated Property
Tc	995.53	K	Joback Calculated Property
Tfus	509.76	K	Joback Calculated Property
Vc	0.782	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[549.80; 610.02]	J/mol×K	[774.99; 995.53]
Cp,gas	549.80	J/mol×K	774.99	Joback Calculated Property
Cp,gas	562.00	J/mol×K	811.75	Joback Calculated Property
Cp,gas	573.29	J/mol×K	848.50	Joback Calculated Property
Cp,gas	583.70	J/mol×K	885.26	Joback Calculated Property
Cp,gas	593.27	J/mol×K	922.02	Joback Calculated Property
Cp,gas	602.03	J/mol×K	958.77	Joback Calculated Property
Cp,gas	610.02	J/mol×K	995.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-bromobenzoyl)-, propyl ester.

Sources

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

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