Chemical Properties of Fluvoxamine, carboxylic acid (ketone), methylated

InChI

InChI=1S/C13H13F3O3/c1-19-12(18)4-2-3-11(17)9-5-7-10(8-6-9)13(14,15)16/h5-8H,2-4H2,1H3

InChI Key

DYQDZAIIQQXMMY-UHFFFAOYSA-N

Formula

C13H13F3O3

SMILES

COC(=O)CCCC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

274.24

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.87	kJ/mol	Joback Calculated Property
ΔvapH°	84.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-3.30		Relay (1.0) Calculated Property
logPoct/wat	3.231		Crippen Calculated Property
McVol	184.590	ml/mol	McGowan Calculated Property
Pc	2069.88	kPa	Joback Calculated Property
Inp	[1550.00; 1550.00]
Inp	1550.00		NIST
Inp	1550.00		NIST
Tboil	556.13	K	Relay (1.0) Calculated Property
Tfus	334.79	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.87; 551.15]	J/mol×K	[635.37; 828.88]
Cp,gas	484.87	J/mol×K	635.37	Joback Calculated Property
Cp,gas	498.00	J/mol×K	667.62	Joback Calculated Property
Cp,gas	510.25	J/mol×K	699.87	Joback Calculated Property
Cp,gas	521.65	J/mol×K	732.12	Joback Calculated Property
Cp,gas	532.25	J/mol×K	764.38	Joback Calculated Property
Cp,gas	542.07	J/mol×K	796.63	Joback Calculated Property
Cp,gas	551.15	J/mol×K	828.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fluvoxamine, carboxylic acid (ketone), methylated.

Sources

• Cheméo Relay (1.0)
• 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.
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