Chemical Properties of Fluoxetin (carbinol), diacetyl

InChI

InChI=1S/C14H19NO3/c1-11(16)15(3)10-9-14(18-12(2)17)13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3

InChI Key

QRRGVEBZOSRDKR-UHFFFAOYSA-N

Formula

C14H19NO3

SMILES

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

Molecular Weight¹

249.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6323		Relay (1.0) Calculated Property
ΔfG°	-75.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-518.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.94	kJ/mol	Joback Calculated Property
ΔvapH°	88.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-1.07		Relay (1.0) Calculated Property
logPoct/wat	2.159		Crippen Calculated Property
McVol	203.350	ml/mol	McGowan Calculated Property
Pc	2233.41	kPa	Joback Calculated Property
Inp	[1890.00; 1890.00]
Inp	1890.00		NIST
Inp	1890.00		NIST
Tboil	575.74	K	Relay (1.0) Calculated Property
Tc	794.22	K	Relay (1.0) Calculated Property
Tfus	325.28	K	Relay (1.0) Calculated Property
Vc	0.739	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[553.69; 631.27]	J/mol×K	[688.56; 896.60]
Cp,gas	553.69	J/mol×K	688.56	Joback Calculated Property
Cp,gas	569.03	J/mol×K	723.23	Joback Calculated Property
Cp,gas	583.37	J/mol×K	757.91	Joback Calculated Property
Cp,gas	596.72	J/mol×K	792.58	Joback Calculated Property
Cp,gas	609.13	J/mol×K	827.26	Joback Calculated Property
Cp,gas	620.64	J/mol×K	861.93	Joback Calculated Property
Cp,gas	631.27	J/mol×K	896.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fluoxetin (carbinol), diacetyl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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