Chemical Properties of N-Acetyl derivative of o-bromoaniline

InChI

InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)

InChI Key

VOBKUOHHOWQHFZ-UHFFFAOYSA-N

Formula

C8H8BrNO

SMILES

CC(=O)Nc1ccccc1Br

Molecular Weight¹

214.06

Other Names

• 2'-Bromoacetanilide
• 2-Bromo-N-acetylaniline
• Acetamide, N-(2-bromophenyl)-
• Acetanilide, 2'-bromo-
• o-Bromoacetanilide

• 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).
• 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
ΔfH°gas	-109.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.11	kJ/mol	Joback Calculated Property
IE	[8.17; 8.50]	eV
IE	8.50	eV	NIST
IE	8.17 ± 0.03	eV	NIST
log10WS	-2.24		Relay (1.0) Calculated Property
logPoct/wat	2.408		Crippen Calculated Property
McVol	128.870	ml/mol	McGowan Calculated Property
Tboil	555.60	K	Relay (1.0) Calculated Property
Tfus	372.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[151.58; 345.47]	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			-9.65000e+00
Coefficient B			7.11820e-01
Coefficient C			-4.76860e-04
Coefficient D			1.20160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	151.58	J/mol×K	273.00	Calculated Property
Cp,gas	187.81	J/mol×K	353.78	Calculated Property
Cp,gas	219.49	J/mol×K	434.56	Calculated Property
Cp,gas	246.98	J/mol×K	515.33	Calculated Property
Cp,gas	270.68	J/mol×K	596.11	Calculated Property
Cp,gas	290.95	J/mol×K	676.89	Calculated Property
Cp,gas	308.19	J/mol×K	757.67	Calculated Property
Cp,gas	322.77	J/mol×K	838.44	Calculated Property
Cp,gas	335.07	J/mol×K	919.22	Calculated Property
Cp,gas	345.47	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N-Acetyl derivative of o-bromoaniline.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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