Chemical Properties of 3-Amino-4-(methylthio)benzotrifluoride (CAS 207974-07-0)

InChI

InChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3

InChI Key

OQFOLJGOVFYDHZ-UHFFFAOYSA-N

Formula

C8H8F3NS

SMILES

CSc1ccc(C(F)(F)F)cc1N

Molecular Weight¹

207.22

CAS

207974-07-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.05; 392.69]	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			1.02000e+01
Coefficient B			7.83410e-01
Coefficient C			-5.32720e-04
Coefficient D			1.31800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.05	J/mol×K	273.00	Calculated Property
Cp,gas	226.51	J/mol×K	353.78	Calculated Property
Cp,gas	260.85	J/mol×K	434.56	Calculated Property
Cp,gas	290.48	J/mol×K	515.33	Calculated Property
Cp,gas	315.82	J/mol×K	596.11	Calculated Property
Cp,gas	337.28	J/mol×K	676.89	Calculated Property
Cp,gas	355.28	J/mol×K	757.67	Calculated Property
Cp,gas	370.23	J/mol×K	838.44	Calculated Property
Cp,gas	382.57	J/mol×K	919.22	Calculated Property
Cp,gas	392.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Amino-4-(methylthio)benzotrifluoride.

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.