Chemical Properties of Benzoic acid, 2-chloro-, methyl ester (CAS 610-96-8)

InChI

InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

InChI Key

JAVRNIFMYIJXIE-UHFFFAOYSA-N

Formula

C8H7ClO2

SMILES

COC(=O)c1ccccc1Cl

Molecular Weight¹

170.59

CAS

610-96-8

Other Names

• Benzoic acid, o-chloro-, methyl ester
• Methyl o-chlorobenzoate
• Methyl 2-chlorobenzoate
• 2-Chlorobenzoic acid, methyl ester
• 6-Chlorobenzoic acid, methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : 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.
• I : 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	0.4568		Relay (1.0) Calculated Property
ΔfH°gas	-310.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.69	kJ/mol	Joback Calculated Property
ΔvapH°	65.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-2.71		Relay (1.0) Calculated Property
logPoct/wat	2.127		Crippen Calculated Property
McVol	119.500	ml/mol	McGowan Calculated Property
Pc	3452.08	kPa	Joback Calculated Property
Inp	[1240.00; 1288.30]
Inp	1258.00		NIST
Inp	1265.00		NIST
Inp	1278.00		NIST
Inp	1252.00		NIST
Inp	1240.00		NIST
Inp	1246.00		NIST
Inp	1288.30		NIST
Inp	1258.00		NIST
Inp	1288.30		NIST
I	[1884.00; 1970.00]
I	1937.00		NIST
I	1936.00		NIST
I	1970.00		NIST
I	1916.00		NIST
I	1884.00		NIST
I	1906.00		NIST
I	1937.00		NIST
I	1916.00		NIST
Tboil	499.98	K	Relay (1.0) Calculated Property
Tc	727.09	K	Relay (1.0) Calculated Property
Tfus	268.48	K	Relay (1.0) Calculated Property
Vc	0.433	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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	[235.24; 290.07]	J/mol×K	[509.95; 733.29]
Cp,gas	235.24	J/mol×K	509.95	Joback Calculated Property
Cp,gas	246.01	J/mol×K	547.17	Joback Calculated Property
Cp,gas	256.12	J/mol×K	584.40	Joback Calculated Property
Cp,gas	265.56	J/mol×K	621.62	Joback Calculated Property
Cp,gas	274.37	J/mol×K	658.85	Joback Calculated Property
Cp,gas	282.53	J/mol×K	696.07	Joback Calculated Property
Cp,gas	290.07	J/mol×K	733.29	Joback Calculated Property
η	[0.0002261; 0.0024158]	Pa×s	[291.11; 509.95]
η	0.0024158	Pa×s	291.11	Joback Calculated Property
η	0.0013066	Pa×s	327.58	Joback Calculated Property
η	0.0007993	Pa×s	364.06	Joback Calculated Property
η	0.0005347	Pa×s	400.53	Joback Calculated Property
η	0.0003826	Pa×s	437.00	Joback Calculated Property
η	0.0002882	Pa×s	473.48	Joback Calculated Property
η	0.0002261	Pa×s	509.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-chloro-, methyl 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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