Chemical Properties of Benzenamine, 3-iodo- (CAS 626-01-7)

InChI

InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

InChI Key

FFCSRWGYGMRBGD-UHFFFAOYSA-N

Formula

C6H6IN

SMILES

Nc1cccc(I)c1

Molecular Weight¹

219.02

CAS

626-01-7

Other Names

• 3-I-C6H4NH2
• 3-Iodoaniline
• Aniline, m-iodo-
• m-Aminoiodobenzene
• m-Iodoaniline

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_boilr : Boiling point at reduced pressure (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	0.4075		Relay (1.0) Calculated Property
PAff	878.70	kJ/mol	NIST
BasG	846.80	kJ/mol	NIST
ΔfG°	226.99	kJ/mol	Joback Calculated Property
ΔfH°gas	182.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.50	kJ/mol	NIST
ΔvapH°	67.50 ± 1.40	kJ/mol	NIST
IE	7.92	eV	Relay (1.0) Calculated Property
log10WS	-2.19		Relay (1.0) Calculated Property
logPoct/wat	1.873		Crippen Calculated Property
McVol	107.440	ml/mol	McGowan Calculated Property
Pc	4802.50	kPa	Joback Calculated Property
Inp	[1358.90; 1358.90]
Inp	1358.90		NIST
Inp	1358.90		NIST
Tboil	548.26	K	Relay (1.0) Calculated Property
Tc	828.91	K	Relay (1.0) Calculated Property
Tfus	298.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.351	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[115.51; 252.45]	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			-3.99000e+00
Coefficient B			5.36300e-01
Coefficient C			-3.91560e-04
Coefficient D			1.11700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.51	J/mol×K	273.00	Calculated Property
Cp,gas	141.68	J/mol×K	353.78	Calculated Property
Cp,gas	164.29	J/mol×K	434.56	Calculated Property
Cp,gas	183.68	J/mol×K	515.33	Calculated Property
Cp,gas	200.23	J/mol×K	596.11	Calculated Property
Cp,gas	214.26	J/mol×K	676.89	Calculated Property
Cp,gas	226.15	J/mol×K	757.67	Calculated Property
Cp,gas	236.24	J/mol×K	838.44	Calculated Property
Cp,gas	244.89	J/mol×K	919.22	Calculated Property
Cp,gas	252.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, 3-iodo-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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