Chemical Properties of Benzoic acid, 2-iodo-

InChI

InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

InChI Key

CJNZAXGUTKBIHP-UHFFFAOYSA-N

Formula

C7H5IO2

SMILES

O=C(O)c1ccccc1I

Molecular Weight¹

248.02

Other Names

• 2-iodobenzoic acid
• Benzoic acid, o-iodo-
• Kyselina o-jodbenzoova
• USAF ek-572
• o-iodobenzoic acid

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6267		Relay (1.0) Calculated Property
ΔcH°solid	[-3228.80; -3167.00]	kJ/mol
ΔcH°solid	-3173.70 ± 1.70	kJ/mol	NIST
ΔcH°solid	-3228.80 ± 7.20	kJ/mol	NIST
ΔcH°solid	-3167.00 ± 2.00	kJ/mol	NIST
ΔfG°	-174.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-202.80 ± 1.70	kJ/mol	NIST
ΔfH°solid	-295.40 ± 1.70	kJ/mol	NIST
ΔfusH°	22.09	kJ/mol	Joback Calculated Property
ΔsubH°	[92.60; 112.80]	kJ/mol
ΔsubH°	112.80 ± 2.00	kJ/mol	NIST
ΔsubH°	92.60 ± 0.20	kJ/mol	NIST
ΔsubH°	103.00 ± 0.40	kJ/mol	NIST
ΔsubH°	103.00 ± 0.40	kJ/mol	NIST
ΔvapH°	87.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Aq. Solubility Prediction
logPoct/wat	1.989		Crippen Calculated Property
McVol	118.990	ml/mol	McGowan Calculated Property
Pc	4403.25	kPa	Joback Calculated Property
Tboil	569.63	K	Relay (1.0) Calculated Property
Tc	859.40	K	Relay (1.0) Calculated Property
Tfus	[434.50; 435.53]	K
Tfus	434.50	K	Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
Tfus	435.53	K	Aq. Solubility Prediction
Ttriple	435.02 ± 0.02	K	NIST
Vc	0.400	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[21.38; 21.38]	kJ/mol	[435.10; 435.10]
ΔfusH	21.38	kJ/mol	435.10	NIST
ΔfusH	21.38	kJ/mol	435.10	NIST
ΔsubH	111.40 ± 0.80	kJ/mol	352.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.97; 278.85]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-6.79000e+00
Coefficient B			6.20200e-01
Coefficient C			-4.75160e-04
Coefficient D			1.40600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.97	J/mol×K	273.00	Calculated Property
Cp,gas	159.38	J/mol×K	353.78	Calculated Property
Cp,gas	184.53	J/mol×K	434.56	Calculated Property
Cp,gas	205.87	J/mol×K	515.33	Calculated Property
Cp,gas	223.85	J/mol×K	596.11	Calculated Property
Cp,gas	238.91	J/mol×K	676.89	Calculated Property
Cp,gas	251.50	J/mol×K	757.67	Calculated Property
Cp,gas	262.05	J/mol×K	838.44	Calculated Property
Cp,gas	271.02	J/mol×K	919.22	Calculated Property
Cp,gas	278.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012284; 0.0002863]	Pa×s	[435.01; 626.09]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.14745e+01
Coefficient B			2.07608e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			435.01
Temperature range, max.			626.09
η	0.0012284	Pa×s	435.01	Calculated Property
η	0.0009837	Pa×s	456.25	Calculated Property
η	0.0008036	Pa×s	477.48	Calculated Property
η	0.0006678	Pa×s	498.71	Calculated Property
η	0.0005634	Pa×s	519.94	Calculated Property
η	0.0004817	Pa×s	541.17	Calculated Property
η	0.0004167	Pa×s	562.40	Calculated Property
η	0.0003644	Pa×s	583.63	Calculated Property
η	0.0003216	Pa×s	604.86	Calculated Property
η	0.0002863	Pa×s	626.09	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-iodo-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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