Chemical Properties of FLUCYTHRINATE

InChI

InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

InChI Key

GBIHOLCMZGAKNG-UHFFFAOYSA-N

Formula

C26H23F2NO4

SMILES

CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1

Molecular Weight¹

451.47

Other Names

• AC 222705
• Benzeneacetic acid, 4-(difluoromethoxy)-«alpha»-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
• CyBolt
• Flucythrinate, isomer 1
• Flucythrinate, isomer 2
• Fluorocythrin
• Pay-Off
• [cyano-[3-(phenoxy)phenyl]methyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
• cyano(3-phenoxyphenyl)methyl 2-[4-difluoromethoxy)phenyl]-3-methylbutyrate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.76	kJ/mol	Joback Calculated Property
log10WS	[-6.88; -6.88]
log10WS	-6.88		Aq. Solubility Prediction
log10WS	-6.88		Estimated Solubility
logPoct/wat	6.628		Crippen Calculated Property
McVol	330.020	ml/mol	McGowan Calculated Property
Inp	[2844.00; 2874.00]
Inp	2844.00		NIST
Inp	2847.00		NIST
Inp	2871.00		NIST
Inp	2874.00		NIST
Inp	2844.00		NIST
Tfus	393.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[454.03; 1036.92]	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			5.00000e+00
Coefficient B			1.91894e+00
Coefficient C			-1.04812e-03
Coefficient D			1.61100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	454.03	J/mol×K	273.00	Calculated Property
Cp,gas	559.83	J/mol×K	353.78	Calculated Property
Cp,gas	654.18	J/mol×K	434.56	Calculated Property
Cp,gas	737.59	J/mol×K	515.33	Calculated Property
Cp,gas	810.58	J/mol×K	596.11	Calculated Property
Cp,gas	873.65	J/mol×K	676.89	Calculated Property
Cp,gas	927.30	J/mol×K	757.67	Calculated Property
Cp,gas	972.06	J/mol×K	838.44	Calculated Property
Cp,gas	1008.43	J/mol×K	919.22	Calculated Property
Cp,gas	1036.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to FLUCYTHRINATE.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
These property values are available through the Cheméo API. A free account gives you an access key.