Chemical Properties of Acetophenone, 4'-hydroxy-3'-methoxy, PFBO # 1

InChI

InChI=1S/C16H12F5NO3/c1-7(8-3-4-10(23)11(5-8)24-2)22-25-6-9-12(17)14(19)16(21)15(20)13(9)18/h3-5,23H,6H2,1-2H3

InChI Key

LHUFENWHXCIVAC-UHFFFAOYSA-N

Formula

C16H12F5NO3

SMILES

COc1cc(C(C)=NOCc2c(F)c(F)c(F)c(F)c2F)ccc1O

Molecular Weight¹

361.26

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
log10WS	-5.61		Relay (1.0) Calculated Property
logPoct/wat	4.037		Crippen Calculated Property
McVol	220.920	ml/mol	McGowan Calculated Property
Inp	2037.00		NIST
I	[3176.00; 3176.00]
I	3176.00		NIST
I	3176.00		NIST
Tboil	617.86	K	Relay (1.0) Calculated Property
Tfus	395.86	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, 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.

Similar Compounds

Find more compounds similar to Acetophenone, 4'-hydroxy-3'-methoxy, PFBO # 1.

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.
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