Chemical Properties of Benzoic acid, 4-iodo-, methyl ester (CAS 619-44-3)

InChI

InChI=1S/C8H7IO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

InChI Key

DYUWQWMXZHDZOR-UHFFFAOYSA-N

Formula

C8H7IO2

SMILES

COC(=O)c1ccc(I)cc1

Molecular Weight¹

262.04

CAS

619-44-3

Other Names

• Benzoic acid, p-iodo-, methyl ester
• Methyl 4-iodobenzoate
• Methyl p-iodobenzoate

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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.
• 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	0.4598		Relay (1.0) Calculated Property
ΔcH°solid	-3861.80 ± 4.20	kJ/mol	NIST
ΔfH°gas	-202.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.90	kJ/mol	Joback Calculated Property
ΔvapH°	73.39	kJ/mol	Relay (1.0) Calculated Property
IE	[8.73; 9.10]	eV
IE	8.73	eV	NIST
IE	9.10	eV	NIST
log10WS	-3.74		Relay (1.0) Calculated Property
logPoct/wat	2.078		Crippen Calculated Property
McVol	133.080	ml/mol	McGowan Calculated Property
Pc	3513.74	kPa	Joback Calculated Property
Inp	[1445.00; 1445.00]
Inp	1445.00		NIST
Inp	1445.00		NIST
Tboil	552.68	K	Relay (1.0) Calculated Property
Tc	776.19	K	Relay (1.0) Calculated Property
Tfus	386.67	K	The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
Vc	0.454	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	[254.20; 305.97]	J/mol×K	[565.66; 816.45]
Cp,gas	254.20	J/mol×K	565.66	Joback Calculated Property
Cp,gas	264.82	J/mol×K	607.46	Joback Calculated Property
Cp,gas	274.61	J/mol×K	649.26	Joback Calculated Property
Cp,gas	283.59	J/mol×K	691.05	Joback Calculated Property
Cp,gas	291.79	J/mol×K	732.85	Joback Calculated Property
Cp,gas	299.24	J/mol×K	774.65	Joback Calculated Property
Cp,gas	305.97	J/mol×K	816.45	Joback Calculated Property
η	[0.0002340; 0.0026949]	Pa×s	[319.25; 565.66]
η	0.0026949	Pa×s	319.25	Joback Calculated Property
η	0.0014218	Pa×s	360.32	Joback Calculated Property
η	0.0008550	Pa×s	401.39	Joback Calculated Property
η	0.0005651	Pa×s	442.45	Joback Calculated Property
η	0.0004007	Pa×s	483.52	Joback Calculated Property
η	0.0002998	Pa×s	524.59	Joback Calculated Property
η	0.0002340	Pa×s	565.66	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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