Chemical Properties of Episulfide isomer 1

InChI

InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2

InChI Key

YHHMEZJFUCZIOV-UHFFFAOYSA-N

Formula

C5H7NOS

SMILES

N#CCC(O)C1CS1

Molecular Weight¹

129.18

• 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	0.5616		Relay (1.0) Calculated Property
ΔfG°	85.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.57	kJ/mol	Joback Calculated Property
ΔvapH°	80.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	0.52		Relay (1.0) Calculated Property
logPoct/wat	0.376		Crippen Calculated Property
McVol	94.050	ml/mol	McGowan Calculated Property
Pc	4450.38	kPa	Joback Calculated Property
Inp	[1227.30; 1227.30]
Inp	1227.30		NIST
Inp	1227.30		NIST
Tboil	562.60	K	Relay (1.0) Calculated Property
Tc	795.44	K	Relay (1.0) Calculated Property
Tfus	335.38	K	Relay (1.0) Calculated Property
Vc	0.338	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[211.97; 249.90]	J/mol×K	[562.19; 773.12]
Cp,gas	211.97	J/mol×K	562.19	Joback Calculated Property
Cp,gas	219.41	J/mol×K	597.35	Joback Calculated Property
Cp,gas	226.35	J/mol×K	632.50	Joback Calculated Property
Cp,gas	232.83	J/mol×K	667.66	Joback Calculated Property
Cp,gas	238.89	J/mol×K	702.81	Joback Calculated Property
Cp,gas	244.57	J/mol×K	737.97	Joback Calculated Property
Cp,gas	249.90	J/mol×K	773.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Episulfide isomer 1.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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