Chemical Properties of Benzaldehyde, 2-bromo- (CAS 6630-33-7)

InChI

InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H

InChI Key

NDOPHXWIAZIXPR-UHFFFAOYSA-N

Formula

C7H5BrO

SMILES

O=Cc1ccccc1Br

Molecular Weight¹

185.02

CAS

6630-33-7

Other Names

• Benzaldehyde, o-bromo-
• o-Bromobenzaldehyde
• 2-Bromobenzaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical 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°	15.11	kJ/mol	Joback Calculated Property
ΔvapH°	61.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	2.262		Crippen Calculated Property
McVol	104.800	ml/mol	McGowan Calculated Property
Inp	[1187.00; 1211.60]
Inp	1204.70		NIST
Inp	1211.60		NIST
Inp	1187.00		NIST
I	[1838.00; 1838.00]
I	1838.00		NIST
I	1838.00		NIST
Tboil	[503.00; 503.20]	K
Tboil	503.20	K	NIST
Tboil	503.00	K	NIST
Tc	770.14	K	Relay (1.0) Calculated Property
Tfus	295.00	K	NIST

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[186.22; 230.34]	J/mol×K	[506.24; 744.49]
Cp,gas	186.22	J/mol×K	506.24	Joback Calculated Property
Cp,gas	195.13	J/mol×K	545.95	Joback Calculated Property
Cp,gas	203.37	J/mol×K	585.66	Joback Calculated Property
Cp,gas	210.97	J/mol×K	625.37	Joback Calculated Property
Cp,gas	217.97	J/mol×K	665.07	Joback Calculated Property
Cp,gas	224.42	J/mol×K	704.78	Joback Calculated Property
Cp,gas	230.34	J/mol×K	744.49	Joback Calculated Property
η	[0.0003732; 0.0022488]	Pa×s	[309.39; 506.24]
η	0.0022488	Pa×s	309.39	Joback Calculated Property
η	0.0014442	Pa×s	342.20	Joback Calculated Property
η	0.0010022	Pa×s	375.01	Joback Calculated Property
η	0.0007375	Pa×s	407.81	Joback Calculated Property
η	0.0005682	Pa×s	440.62	Joback Calculated Property
η	0.0004538	Pa×s	473.43	Joback Calculated Property
η	0.0003732	Pa×s	506.24	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[391.20; 391.50]	K	[1.60; 1.60]
Tboilr	391.20	K	1.60	NIST
Tboilr	391.50 ± 0.50	K	1.60	NIST

Similar Compounds

Find more compounds similar to Benzaldehyde, 2-bromo-.

Sources

• 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.