Chemical Properties of 5-Aminoindan, TFA

InChI

InChI=1S/C11H10F3NO/c12-11(13,14)10(16)15-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,15,16)

InChI Key

AWCMVCZKRRLBFY-UHFFFAOYSA-N

Formula

C11H10F3NO

SMILES

O=C(Nc1ccc2c(c1)CCC2)C(F)(F)F

Molecular Weight¹

229.20

Other Names

• 5-Aminoindane, TFA

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.10	kJ/mol	Joback Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
logPoct/wat	2.676		Crippen Calculated Property
McVol	148.090	ml/mol	McGowan Calculated Property
Inp	[262.67; 262.67]
Inp	262.67		NIST
Inp	262.67		NIST
Tboil	544.14	K	Relay (1.0) Calculated Property
Tfus	364.95	K	Relay (1.0) Calculated Property

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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[201.22; 483.89]	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			-6.86500e+01
Coefficient B			1.23770e+00
Coefficient C			-9.98220e-04
Coefficient D			3.13060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.22	J/mol×K	273.00	Calculated Property
Cp,gas	258.15	J/mol×K	353.78	Calculated Property
Cp,gas	306.39	J/mol×K	434.56	Calculated Property
Cp,gas	346.93	J/mol×K	515.33	Calculated Property
Cp,gas	380.76	J/mol×K	596.11	Calculated Property
Cp,gas	408.86	J/mol×K	676.89	Calculated Property
Cp,gas	432.24	J/mol×K	757.67	Calculated Property
Cp,gas	451.88	J/mol×K	838.44	Calculated Property
Cp,gas	468.76	J/mol×K	919.22	Calculated Property
Cp,gas	483.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Aminoindan, TFA.

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.
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