Chemical Properties of DITHIOPYR (CAS 97886-45-8)

InChI

InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

InChI Key

YUBJPYNSGLJZPQ-UHFFFAOYSA-N

Formula

C15H16F5NO2S2

SMILES

CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C

Molecular Weight¹

401.42

CAS

97886-45-8

Other Names

• Dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
• 3,5-Pyridinedicarbothioic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-, 3,5-dimethyl ester

• 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	0.7299		Relay (1.0) Calculated Property
ΔfG°	-929.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1390.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-5.27		Relay (1.0) Calculated Property
logPoct/wat	5.243		Crippen Calculated Property
McVol	253.120	ml/mol	McGowan Calculated Property
Pc	1317.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[1893.00; 1958.00]
Inp	1920.00		NIST
Inp	1925.00		NIST
Inp	1893.00		NIST
Inp	1958.00		NIST
Inp	1920.00		NIST
Inp	1893.00		NIST
Tboil	588.74	K	Relay (1.0) Calculated Property
Tc	812.13	K	Relay (1.0) Calculated Property
Tfus	351.39	K	Relay (1.0) Calculated Property
Vc	0.885	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to DITHIOPYR.

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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