Chemical Properties of 4-Chloro-3-iodobenzotrifluoride (CAS 672-57-1)

InChI

InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H

InChI Key

SSLWFPKNYZEOTH-UHFFFAOYSA-N

Formula

C7H3ClF3I

SMILES

FC(F)(F)c1ccc(Cl)c(I)c1

Molecular Weight¹

306.45

CAS

672-57-1

Other Names

• Benzene, 1-chloro-2-iodo-4-(trifluoromethyl)-
• Toluene, 4-chloro-3-iodo-alpha,alpha,alpha-trifluoro-
• 4-Chloro-3-iodo-«alpha»,«alpha»,«alpha»-trifluorotoluene
• 1-chloro-2-iodo-4-(trifluoromethyl)benzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.58	kJ/mol	Joback Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
logPoct/wat	3.963		Crippen Calculated Property
McVol	129.100	ml/mol	McGowan Calculated Property
Inp	[1170.80; 1170.80]
Inp	1170.80		NIST
Inp	1170.80		NIST
Tboil	488.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[332.00; 332.20]	K	[0.07; 0.07]
Tboilr	332.20	K	0.07	NIST
Tboilr	332.00 ± 1.00	K	0.07	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[155.44; 295.98]	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			9.60000e+00
Coefficient B			6.77900e-01
Coefficient C			-5.76920e-04
Coefficient D			1.85400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	155.44	J/mol×K	273.00	Calculated Property
Cp,gas	185.43	J/mol×K	353.78	Calculated Property
Cp,gas	210.45	J/mol×K	434.56	Calculated Property
Cp,gas	231.11	J/mol×K	515.33	Calculated Property
Cp,gas	247.97	J/mol×K	596.11	Calculated Property
Cp,gas	261.63	J/mol×K	676.89	Calculated Property
Cp,gas	272.68	J/mol×K	757.67	Calculated Property
Cp,gas	281.69	J/mol×K	838.44	Calculated Property
Cp,gas	289.26	J/mol×K	919.22	Calculated Property
Cp,gas	295.98	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Chloro-3-iodobenzotrifluoride.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.