Chemical Properties of Benzene, 1-iodo-2-methyl- (CAS 615-37-2)

InChI

InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

InChI Key

RINOYHWVBUKAQE-UHFFFAOYSA-N

Formula

C7H7I

SMILES

Cc1ccccc1I

Molecular Weight¹

218.03

CAS

615-37-2

Other Names

• 1-iodo-2-methylbenzene
• 2-iodotoluene
• o-Methyliodobenzene
• o-iodotoluene
• o-tolyl iodide
• toluene, o-iodo-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid 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°_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).
• 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.
• 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
ω	0.2739		Relay (1.0) Calculated Property
PAff	780.30	kJ/mol	NIST
BasG	750.80	kJ/mol	NIST
ΔcH°liquid	-3833.40 ± 4.20	kJ/mol	NIST
ΔfG°	168.96	kJ/mol	Joback Calculated Property
ΔfH°gas	133.00 ± 5.90	kJ/mol	NIST
ΔfH°liquid	78.20 ± 4.20	kJ/mol	NIST
ΔfusH°	11.94	kJ/mol	Joback Calculated Property
ΔvapH°	54.40 ± 4.20	kJ/mol	NIST
IE	[8.40; 8.65]	eV
IE	8.40	eV	NIST
IE	8.50 ± 0.10	eV	NIST
IE	8.62 ± 0.01	eV	NIST
IE	8.65	eV	NIST
log10WS	-3.74		Relay (1.0) Calculated Property
logPoct/wat	2.600		Crippen Calculated Property
McVol	111.550	ml/mol	McGowan Calculated Property
Pc	3925.85	kPa	Joback Calculated Property
Inp	[1122.40; 1150.00]
Inp	1122.40		NIST
Inp	1150.00		NIST
Inp	1150.00		NIST
Inp	1149.00		NIST
Inp	1122.40		NIST
I	[1749.00; 1749.00]
I	1749.00		NIST
I	1749.00		NIST
Tboil	484.70	K	NIST
Tc	734.39	K	Relay (1.0) Calculated Property
Tfus	240.56	K	Relay (1.0) Calculated Property
Vc	0.391	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	49.70	kJ/mol	397.00	NIST
Pvap	[0.02; 0.28]	kPa	[283.20; 325.10]
Pvap	0.02	kPa	283.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.02	kPa	288.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.04	kPa	293.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.06	kPa	301.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.08	kPa	304.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.09	kPa	307.40	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.11	kPa	310.30	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.14	kPa	313.10	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.17	kPa	316.20	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.20	kPa	319.30	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.23	kPa	322.10	Thermochemistry of Halogen-Substituted Methylbenzenes
Pvap	0.28	kPa	325.10	Thermochemistry of Halogen-Substituted Methylbenzenes

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[116.35; 268.07]	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			-1.13900e+01
Coefficient B			5.69420e-01
Coefficient C			-4.02560e-04
Coefficient D			1.12600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	116.35	J/mol×K	273.00	Calculated Property
Cp,gas	144.66	J/mol×K	353.78	Calculated Property
Cp,gas	169.28	J/mol×K	434.56	Calculated Property
Cp,gas	190.55	J/mol×K	515.33	Calculated Property
Cp,gas	208.85	J/mol×K	596.11	Calculated Property
Cp,gas	224.52	J/mol×K	676.89	Calculated Property
Cp,gas	237.92	J/mol×K	757.67	Calculated Property
Cp,gas	249.41	J/mol×K	838.44	Calculated Property
Cp,gas	259.34	J/mol×K	919.22	Calculated Property
Cp,gas	268.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029563; 0.0002709]	Pa×s	[265.65; 516.55]	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			-1.07443e+01
Coefficient B			1.30714e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			265.65
Temperature range, max.			516.55
η	0.0029563	Pa×s	265.65	Calculated Property
η	0.0018527	Pa×s	293.53	Calculated Property
η	0.0012591	Pa×s	321.41	Calculated Property
η	0.0009101	Pa×s	349.28	Calculated Property
η	0.0006901	Pa×s	377.16	Calculated Property
η	0.0005437	Pa×s	405.04	Calculated Property
η	0.0004417	Pa×s	432.92	Calculated Property
η	0.0003679	Pa×s	460.80	Calculated Property
η	0.0003130	Pa×s	488.67	Calculated Property
η	0.0002709	Pa×s	516.55	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[354.72; 517.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39088e+01
Coefficient B			-3.79809e+03
Coefficient C			-7.58830e+01
Temperature range, min.			354.72
Temperature range, max.			517.66
Pvap	1.33	kPa	354.72	Calculated Property
Pvap	3.06	kPa	372.82	Calculated Property
Pvap	6.38	kPa	390.93	Calculated Property
Pvap	12.28	kPa	409.03	Calculated Property
Pvap	22.11	kPa	427.14	Calculated Property
Pvap	37.56	kPa	445.24	Calculated Property
Pvap	60.72	kPa	463.35	Calculated Property
Pvap	94.06	kPa	481.45	Calculated Property
Pvap	140.34	kPa	499.56	Calculated Property
Pvap	202.65	kPa	517.66	Calculated Property
Pvap	[0.13; 100.58]	kPa	[310.40; 484.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50067e+01
Coefficient B			-4.63525e+03
Coefficient C			-3.81200e+01
Reference			Stull, 1947
Temperature range, min.			310.40
Temperature range, max.			484.00
Pvap	0.13	kPa	310.40	Calculated Property
Pvap	0.41	kPa	329.69	Calculated Property
Pvap	1.10	kPa	348.98	Calculated Property
Pvap	2.63	kPa	368.27	Calculated Property
Pvap	5.71	kPa	387.56	Calculated Property
Pvap	11.42	kPa	406.84	Calculated Property
Pvap	21.34	kPa	426.13	Calculated Property
Pvap	37.58	kPa	445.42	Calculated Property
Pvap	62.86	kPa	464.71	Calculated Property
Pvap	100.58	kPa	484.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-iodo-2-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermochemistry of Halogen-Substituted Methylbenzenes
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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