Chemical Properties of torac oxygen analog

InChI

InChI=1S/C14H17ClNO5PS/c1-3-20-22(19,21-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3

InChI Key

DGFSZLIRMFVRBS-UHFFFAOYSA-N

Formula

C14H17ClNO5PS

SMILES

CCOP(=O)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O

Molecular Weight¹

377.78

• 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	0.7363		Relay (1.0) Calculated Property
ΔfG°	-397.13	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-832.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	94.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-4.47		Relay (1.0) Calculated Property
logPoct/wat	3.762		Crippen Calculated Property
McVol	253.280	ml/mol	McGowan Calculated Property
Pc	1696.76	kPa	Relay (1.0-beta) Calculated Property
Inp	[2482.00; 2569.00]
Inp	2482.00		NIST
Inp	2569.00		NIST
Tboil	683.47	K	Relay (1.0) Calculated Property
Tc	933.88	K	Relay (1.0) Calculated Property
Tfus	346.69	K	Relay (1.0) Calculated Property
Vc	0.905	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to torac oxygen analog.

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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