Chemical Properties of Benzene, 1-iodo-3-(trifluoromethyl)- (CAS 401-81-0)

InChI

InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H

InChI Key

IGISPMBUGPHLBY-UHFFFAOYSA-N

Formula

C7H4F3I

SMILES

FC(F)(F)c1cccc(I)c1

Molecular Weight¹

272.01

CAS

401-81-0

Other Names

• m-Iodobenzotrifluoride
• 3-Iodobenzotrifluoride
• 3-(Trifluoromethyl)iodobenzene
• «alpha»,«alpha»,«alpha»-Trifluoro-m-iodotoluene
• m-(Trifluoromethyl)iodobenzene
• Toluene, «alpha»,«alpha»,«alpha»-trifluoro-m-iodo-
• 1-Iodo-3-(trifluoromethyl)benzene
• m-Iodo-«alpha»,«alpha»,«alpha»-trifluorotoluene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-493.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.77	kJ/mol	Joback Calculated Property
ΔvapH°	49.19	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	3.310		Crippen Calculated Property
McVol	116.860	ml/mol	McGowan Calculated Property
Inp	[1015.60; 1023.00]
Inp	1015.60		NIST
Inp	1015.60		NIST
Inp	1023.00		NIST
Inp	1015.60		NIST
Tboil	462.05	K	Relay (1.0) Calculated Property
Tc	674.43	K	Relay (1.0) Calculated Property
Tfus	266.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[355.00; 355.50]	K	[3.30; 3.30]
Tboilr	355.50	K	3.30	NIST
Tboilr	355.00	K	3.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.49; 290.75]	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			-1.75900e+01
Coefficient B			7.30600e-01
Coefficient C			-6.23560e-04
Coefficient D			2.01300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	139.49	J/mol×K	273.00	Calculated Property
Cp,gas	171.75	J/mol×K	353.78	Calculated Property
Cp,gas	198.66	J/mol×K	434.56	Calculated Property
Cp,gas	220.86	J/mol×K	515.33	Calculated Property
Cp,gas	238.99	J/mol×K	596.11	Calculated Property
Cp,gas	253.67	J/mol×K	676.89	Calculated Property
Cp,gas	265.56	J/mol×K	757.67	Calculated Property
Cp,gas	275.27	J/mol×K	838.44	Calculated Property
Cp,gas	283.46	J/mol×K	919.22	Calculated Property
Cp,gas	290.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-iodo-3-(trifluoromethyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.