Chemical Properties of N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

InChI

InChI=1S/C16H6F14N2O3S/c1-35-5-3-2-4-6-7(5)31-10(36-6)32(8(33)11(17,18)13(21,22)15(25,26)27)9(34)12(19,20)14(23,24)16(28,29)30/h2-4H,1H3

InChI Key

MTGBWUFHQMQQKP-UHFFFAOYSA-N

Formula

C16H6F14N2O3S

SMILES

COc1cccc2sc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)nc12

Molecular Weight¹

572.27

Other Names

• Bis(2,2,3,3,4,4,4-heptafluoro)-N-(4-methoxy-1,3-benzothiazol-2-yl)butyrylamide

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8275		Relay (1.0) Calculated Property
ΔfG°	-2631.75	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-3207.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-8.22		Relay (1.0) Calculated Property
logPoct/wat	5.830		Crippen Calculated Property
McVol	267.480	ml/mol	McGowan Calculated Property
Pc	1148.89	kPa	Relay (1.0-beta) Calculated Property
Inp	[1958.00; 1958.00]
Inp	1958.00		NIST
Inp	1958.00		NIST
Tboil	600.59	K	Relay (1.0) Calculated Property
Tc	813.00	K	Relay (1.0) Calculated Property
Tfus	381.40	K	Relay (1.0) Calculated Property
Vc	1.031	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

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
• McGowan Method
• NIST Webbook

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