Chemical Properties of N-(6-Methoxy-1,3-benzothiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

InChI

InChI=1S/C12H7F7N2O2S/c1-23-5-2-3-6-7(4-5)24-9(20-6)21-8(22)10(13,14)11(15,16)12(17,18)19/h2-4H,1H3,(H,20,21,22)

InChI Key

DGVLJTVBRPRXAL-UHFFFAOYSA-N

Formula

C12H7F7N2O2S

SMILES

COc1ccc2nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1

Molecular Weight¹

376.25

• 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	0.6683		Relay (1.0) Calculated Property
ΔfG°	-1357.20	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1637.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	4.076		Crippen Calculated Property
McVol	197.160	ml/mol	McGowan Calculated Property
Pc	2048.54	kPa	Relay (1.0-beta) Calculated Property
Inp	[1882.00; 1882.00]
Inp	1882.00		NIST
Inp	1882.00		NIST
Tboil	581.11	K	Relay (1.0) Calculated Property
Tc	801.44	K	Relay (1.0) Calculated Property
Tfus	377.60	K	Relay (1.0) Calculated Property
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-(6-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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