Chemical Properties of Benzoic acid, 4-chloro-, methyl ester (CAS 1126-46-1)

InChI

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

InChI Key

LXNFVVDCCWUUKC-UHFFFAOYSA-N

Formula

C8H7ClO2

SMILES

COC(=O)c1ccc(Cl)cc1

Molecular Weight¹

170.59

CAS

1126-46-1

Other Names

• 4-Chlorobenzoic acid methyl ester
• Benzoic acid, p-chloro-, methyl ester
• Methyl 4-chlorobenzoate
• Methyl ester of p-chlorobenzoic acid
• Methyl p-chlorobenzoate

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• 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
PAff	842.10	kJ/mol	NIST
BasG	811.10	kJ/mol	NIST
ΔfG°	-126.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-305.00 ± 11.00	kJ/mol	NIST
ΔfH°liquid	-385.30 ± 2.20	kJ/mol	NIST
ΔfusH°	17.11	kJ/mol	Joback Calculated Property
ΔvapH°	81.00 ± 10.00	kJ/mol	NIST
IE	9.57	eV	NIST
log10WS	-2.40		Crippen Calculated Property
logPoct/wat	2.127		Crippen Calculated Property
McVol	119.500	ml/mol	McGowan Calculated Property
Pc	3624.61	kPa	Joback Calculated Property
Inp	[1234.00; 1275.00]
Inp	1254.00		NIST
Inp	1262.00		NIST
Inp	1275.00		NIST
Inp	1246.00		NIST
Inp	1234.00		NIST
Inp	1241.00		NIST
Inp	1246.00		NIST
Inp	1254.00		NIST
I	[1799.00; 1891.00]
I	1849.00		NIST
I	1859.00		NIST
I	1891.00		NIST
I	1834.00		NIST
I	1799.00		NIST
I	1815.00		NIST
I	1849.00		NIST
I	1834.00		NIST
Tboil	527.82	K	Joback Calculated Property
Tc	753.98	K	Joback Calculated Property
Tfus	315.13	K	The inf...
Vc	0.449	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[237.52; 291.07]	J/mol×K	[527.82; 753.98]
Cp,gas	237.52	J/mol×K	527.82	Joback Calculated Property
Cp,gas	247.94	J/mol×K	565.51	Joback Calculated Property
Cp,gas	257.76	J/mol×K	603.21	Joback Calculated Property
Cp,gas	266.97	J/mol×K	640.90	Joback Calculated Property
Cp,gas	275.58	J/mol×K	678.59	Joback Calculated Property
Cp,gas	283.61	J/mol×K	716.28	Joback Calculated Property
Cp,gas	291.07	J/mol×K	753.98	Joback Calculated Property
η	[0.0002456; 0.0017026]	Pa×s	[320.94; 527.82]
η	0.0017026	Pa×s	320.94	Joback Calculated Property
η	0.0010543	Pa×s	355.42	Joback Calculated Property
η	0.0007106	Pa×s	389.90	Joback Calculated Property
η	0.0005107	Pa×s	424.38	Joback Calculated Property
η	0.0003857	Pa×s	458.86	Joback Calculated Property
η	0.0003030	Pa×s	493.34	Joback Calculated Property
η	0.0002456	Pa×s	527.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro-, methyl ester.

Sources

• Crippen Method
• Crippen Method
• The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
• Joback Method
• McGowan Method
• NIST Webbook

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