Chemical Properties of Fluoxetin, nor (carbinol), diacetyl

InChI

InChI=1S/C13H17NO3/c1-10(15)14-9-8-13(17-11(2)16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,14,15)

InChI Key

KCPKAURIPUCAGX-UHFFFAOYSA-N

Formula

C13H17NO3

SMILES

CC(=O)NCCC(OC(C)=O)c1ccccc1

Molecular Weight¹

235.28

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-534.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.01	kJ/mol	Joback Calculated Property
logPoct/wat	1.817		Crippen Calculated Property
McVol	189.260	ml/mol	McGowan Calculated Property
Inp	[1870.00; 1870.00]
Inp	1870.00		NIST
Inp	1870.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[257.14; 606.04]	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			-1.29580e+01
Coefficient B			1.15924e+00
Coefficient C			-6.53100e-04
Coefficient D			1.12860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.14	J/mol×K	273.00	Calculated Property
Cp,gas	320.41	J/mol×K	353.78	Calculated Property
Cp,gas	376.73	J/mol×K	434.56	Calculated Property
Cp,gas	426.44	J/mol×K	515.33	Calculated Property
Cp,gas	469.91	J/mol×K	596.11	Calculated Property
Cp,gas	507.48	J/mol×K	676.89	Calculated Property
Cp,gas	539.53	J/mol×K	757.67	Calculated Property
Cp,gas	566.40	J/mol×K	838.44	Calculated Property
Cp,gas	588.45	J/mol×K	919.22	Calculated Property
Cp,gas	606.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fluoxetin, nor (carbinol), diacetyl.

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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