Chemical Properties of Flucythrinate (CAS 70124-77-5)

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

451.46

CAS

70124-77-5

Other Names

• AC 222705
• Benzeneacetic acid, 4-(difluoromethoxy)-«alpha»-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
• 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

• 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	0.9113		Relay (... Calculated Property
ΔfG°	-224.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-745.92	kJ/mol	Relay (... Calculated Property
ΔfusH°	43.18	kJ/mol	Joback Calculated Property
ΔvapH°	127.26	kJ/mol	Relay (... Calculated Property
IE	8.46	eV	Relay (... Calculated Property
log10WS	[-6.88; -6.88]
log10WS	-6.88		Aq. Sol...
log10WS	-6.88		Estimat...
logPoct/wat	6.628		Crippen Calculated Property
McVol	330.020	ml/mol	McGowan Calculated Property
Pc	1255.70	kPa	Joback 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
Tboil	704.24	K	Relay (... Calculated Property
Tc	1015.27	K	Relay (... Calculated Property
Tfus	395.99	K	Relay (... Calculated Property
Vc	1.147	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1063.85; 1087.37]	J/mol×K	[1104.27; 1356.15]
Cp,gas	1063.85	J/mol×K	1104.27	Joback Calculated Property
Cp,gas	1071.79	J/mol×K	1146.25	Joback Calculated Property
Cp,gas	1078.03	J/mol×K	1188.23	Joback Calculated Property
Cp,gas	1082.64	J/mol×K	1230.21	Joback Calculated Property
Cp,gas	1085.69	J/mol×K	1272.19	Joback Calculated Property
Cp,gas	1087.24	J/mol×K	1314.17	Joback Calculated Property
Cp,gas	1087.37	J/mol×K	1356.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Flucythrinate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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