Chemical Properties of Benzaldehyde, 3-chloro- (CAS 587-04-2)

InChI

InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H

InChI Key

SRWILAKSARHZPR-UHFFFAOYSA-N

Formula

C7H5ClO

SMILES

O=Cc1cccc(Cl)c1

Molecular Weight¹

140.57

CAS

587-04-2

Other Names

• Benzaldehyde, m-chloro-
• m-Chlorobenzaldehyde
• meta-Chlorobenzaldehyde
• 3-Chlorobenzaldehyde

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3805		Relay (1.0) Calculated Property
PAff	813.00	kJ/mol	NIST
BasG	781.10	kJ/mol	NIST
ΔcH°liquid	[-3366.90; -3365.00]	kJ/mol
ΔcH°liquid	-3365.00	kJ/mol	NIST
ΔcH°liquid	-3366.90 ± 8.40	kJ/mol	NIST
EA	[0.67; 0.71]	eV
EA	0.67 ± 0.09	eV	NIST
EA	0.71 ± 0.09	eV	NIST
ΔfG°	-0.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-80.81	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-105.00	kJ/mol	NIST
ΔfusH°	14.02	kJ/mol	Joback Calculated Property
ΔvapH°	57.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-1.89		Relay (1.0) Calculated Property
logPoct/wat	2.152		Crippen Calculated Property
McVol	99.540	ml/mol	McGowan Calculated Property
Pc	4233.04	kPa	Joback Calculated Property
Inp	[1102.00; 1118.90]
Inp	1108.40		NIST
Inp	1118.90		NIST
Inp	1102.00		NIST
Tboil	486.70	K	NIST
Tc	747.72	K	Relay (1.0) Calculated Property
Tfus	266.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.93; 223.47]	J/mol×K	[477.51; 704.39]
Cp,gas	177.93	J/mol×K	477.51	Joback Calculated Property
Cp,gas	186.95	J/mol×K	515.32	Joback Calculated Property
Cp,gas	195.36	J/mol×K	553.14	Joback Calculated Property
Cp,gas	203.19	J/mol×K	590.95	Joback Calculated Property
Cp,gas	210.47	J/mol×K	628.77	Joback Calculated Property
Cp,gas	217.22	J/mol×K	666.58	Joback Calculated Property
Cp,gas	223.47	J/mol×K	704.39	Joback Calculated Property
η	[0.0003315; 0.0023338]	Pa×s	[279.51; 477.51]
η	0.0023338	Pa×s	279.51	Joback Calculated Property
η	0.0014197	Pa×s	312.51	Joback Calculated Property
η	0.0009497	Pa×s	345.51	Joback Calculated Property
η	0.0006814	Pa×s	378.51	Joback Calculated Property
η	0.0005156	Pa×s	411.51	Joback Calculated Property
η	0.0004067	Pa×s	444.51	Joback Calculated Property
η	0.0003315	Pa×s	477.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 3-chloro-.

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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