Chemical Properties of Benzene, (iodomethyl)- (CAS 620-05-3)

InChI

InChI=1S/C7H7I/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

XJTQJERLRPWUGL-UHFFFAOYSA-N

Formula

C7H7I

SMILES

ICc1ccccc1

Molecular Weight¹

218.03

CAS

620-05-3

Other Names

• (Iodomethyl)benzene
• Benzyl iodide
• Fraissite
• Iodophenylmethane
• Toluene, «alpha»-iodo-
• UN 2653
• «alpha»-Iodotoluene

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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	0.3032		Relay (1.0) Calculated Property
ΔfG°	178.59	kJ/mol	Joback Calculated Property
ΔfH°gas	127.30 ± 1.30	kJ/mol	NIST
ΔfH°liquid	53.00 ± 2.00	kJ/mol	NIST
ΔfusH°	12.33	kJ/mol	Joback Calculated Property
ΔvapH°	[50.60; 57.70]	kJ/mol
ΔvapH°	57.40 ± 0.30	kJ/mol	NIST
ΔvapH°	57.70	kJ/mol	NIST
ΔvapH°	50.60 ± 1.40	kJ/mol	NIST
IE	[8.73; 8.91]	eV
IE	8.73 ± 0.02	eV	NIST
IE	8.80	eV	NIST
IE	8.91	eV	NIST
log10WS	-2.97		Relay (1.0) Calculated Property
logPoct/wat	2.622		Crippen Calculated Property
McVol	111.550	ml/mol	McGowan Calculated Property
Pc	4000.70	kPa	Joback Calculated Property
Inp	1174.00		NIST
Tboil	495.95	K	Relay (1.0) Calculated Property
Tc	748.52	K	Relay (1.0) Calculated Property
Tfus	[297.60; 299.45]	K
Tfus	297.60	K	NIST
Tfus	299.45 ± 0.50	K	NIST
Vc	0.387	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[13.20; 13.20]	kJ/mol	[299.50; 299.50]
ΔfusH	13.20	kJ/mol	299.50	NIST
ΔfusH	13.20	kJ/mol	299.50	NIST
ΔvapH	46.80	kJ/mol	380.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[366.00; 366.20]	K	[1.30; 1.30]
Tboilr	366.20	K	1.30	NIST
Tboilr	366.00	K	1.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.80; 271.11]	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			-2.56890e+01
Coefficient B			6.28900e-01
Coefficient C			-4.69600e-04
Coefficient D			1.37500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.80	J/mol×K	273.00	Calculated Property
Cp,gas	144.12	J/mol×K	353.78	Calculated Property
Cp,gas	170.21	J/mol×K	434.56	Calculated Property
Cp,gas	192.51	J/mol×K	515.33	Calculated Property
Cp,gas	211.46	J/mol×K	596.11	Calculated Property
Cp,gas	227.49	J/mol×K	676.89	Calculated Property
Cp,gas	241.03	J/mol×K	757.67	Calculated Property
Cp,gas	252.53	J/mol×K	838.44	Calculated Property
Cp,gas	262.41	J/mol×K	919.22	Calculated Property
Cp,gas	271.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018585; 0.0002787]	Pa×s	[298.52; 512.06]	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			-1.08383e+01
Coefficient B			1.35840e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			298.52
Temperature range, max.			512.06
η	0.0018585	Pa×s	298.52	Calculated Property
η	0.0013295	Pa×s	322.25	Calculated Property
η	0.0009957	Pa×s	345.98	Calculated Property
η	0.0007739	Pa×s	369.70	Calculated Property
η	0.0006201	Pa×s	393.43	Calculated Property
η	0.0005096	Pa×s	417.15	Calculated Property
η	0.0004276	Pa×s	440.88	Calculated Property
η	0.0003654	Pa×s	464.60	Calculated Property
η	0.0003170	Pa×s	488.33	Calculated Property
η	0.0002787	Pa×s	512.06	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[354.99; 519.29]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38427e+01
Coefficient B			-3.78202e+03
Coefficient C			-7.59750e+01
Temperature range, min.			354.99
Temperature range, max.			519.29
Pvap	1.33	kPa	354.99	Calculated Property
Pvap	3.07	kPa	373.25	Calculated Property
Pvap	6.40	kPa	391.50	Calculated Property
Pvap	12.33	kPa	409.76	Calculated Property
Pvap	22.19	kPa	428.01	Calculated Property
Pvap	37.68	kPa	446.27	Calculated Property
Pvap	60.88	kPa	464.52	Calculated Property
Pvap	94.23	kPa	482.78	Calculated Property
Pvap	140.48	kPa	501.03	Calculated Property
Pvap	202.64	kPa	519.29	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (iodomethyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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