Chemical Properties of Sarcosine, N-(3-bromobenzoyl)-, pentyl ester

InChI

InChI=1S/C15H20BrNO3/c1-3-4-5-9-20-14(18)11-17(2)15(19)12-7-6-8-13(16)10-12/h6-8,10H,3-5,9,11H2,1-2H3

InChI Key

ZBMBCXKNZIMFKL-UHFFFAOYSA-N

Formula

C15H20BrNO3

SMILES

CCCCCOC(=O)CN(C)C(=O)c1cccc(Br)c1

Molecular Weight¹

342.23

• ω : Acentric Factor.
• 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).
• 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	0.7795		Relay (1.0) Calculated Property
ΔfH°gas	-500.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.53	kJ/mol	Joback Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-4.32		Relay (1.0) Calculated Property
logPoct/wat	3.255		Crippen Calculated Property
McVol	234.940	ml/mol	McGowan Calculated Property
Pc	2053.03	kPa	Joback Calculated Property
Inp	[2367.00; 2367.00]
Inp	2367.00		NIST
Inp	2367.00		NIST
Tboil	632.06	K	Relay (1.0) Calculated Property
Tc	845.67	K	Relay (1.0) Calculated Property
Tfus	295.87	K	Relay (1.0) Calculated Property
Vc	0.846	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[315.74; 715.86]	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			-8.50000e-02
Coefficient B			1.36974e+00
Coefficient C			-8.27060e-04
Coefficient D			1.73260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	315.74	J/mol×K	273.00	Calculated Property
Cp,gas	388.66	J/mol×K	353.78	Calculated Property
Cp,gas	453.18	J/mol×K	434.56	Calculated Property
Cp,gas	509.86	J/mol×K	515.33	Calculated Property
Cp,gas	559.24	J/mol×K	596.11	Calculated Property
Cp,gas	601.87	J/mol×K	676.89	Calculated Property
Cp,gas	638.30	J/mol×K	757.67	Calculated Property
Cp,gas	669.07	J/mol×K	838.44	Calculated Property
Cp,gas	694.74	J/mol×K	919.22	Calculated Property
Cp,gas	715.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(3-bromobenzoyl)-, pentyl ester.

Sources

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

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