Chemical Properties of Sarcosine, N-(4-bromobenzoyl)-, heptyl ester

InChI

InChI=1S/C17H24BrNO3/c1-3-4-5-6-7-12-22-16(20)13-19(2)17(21)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13H2,1-2H3

InChI Key

ORNVCUQBLZQIGB-UHFFFAOYSA-N

Formula

C17H24BrNO3

SMILES

CCCCCCCOC(=O)CN(C)C(=O)c1ccc(Br)cc1

Molecular Weight¹

370.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.71	kJ/mol	Joback Calculated Property
ΔvapH°	101.87	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.04		Relay (1.0) Calculated Property
logPoct/wat	4.035		Crippen Calculated Property
McVol	263.120	ml/mol	McGowan Calculated Property
Pc	1737.56	kPa	Joback Calculated Property
Inp	[2575.00; 2575.00]
Inp	2575.00		NIST
Inp	2575.00		NIST
Tboil	652.00	K	Relay (1.0) Calculated Property
Tfus	312.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[358.17; 819.04]	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			-1.90300e+00
Coefficient B			1.55974e+00
Coefficient C			-9.35860e-04
Coefficient D			1.97060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.17	J/mol×K	273.00	Calculated Property
Cp,gas	441.49	J/mol×K	353.78	Calculated Property
Cp,gas	515.34	J/mol×K	434.56	Calculated Property
Cp,gas	580.32	J/mol×K	515.33	Calculated Property
Cp,gas	637.06	J/mol×K	596.11	Calculated Property
Cp,gas	686.19	J/mol×K	676.89	Calculated Property
Cp,gas	728.33	J/mol×K	757.67	Calculated Property
Cp,gas	764.10	J/mol×K	838.44	Calculated Property
Cp,gas	794.13	J/mol×K	919.22	Calculated Property
Cp,gas	819.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(4-bromobenzoyl)-, heptyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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