Chemical Properties of 1,3-Oxathiolane (CAS 2094-97-5)

InChI

InChI=1S/C3H6OS/c1-2-5-3-4-1/h1-3H2

InChI Key

WJJSZTJGFCFNKI-UHFFFAOYSA-N

Formula

C3H6OS

SMILES

C1CSCO1

Molecular Weight¹

90.14

CAS

2094-97-5

Other Names

• 1,3-Oxathiole, dihydro-
• 1,3-Oxothiolane

• 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	0.2178		Relay (1.0) Calculated Property
ΔfG°	-27.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-130.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.03	kJ/mol	Joback Calculated Property
ΔvapH°	40.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.00 ± 0.05	eV	NIST
log10WS	0.11		Relay (1.0) Calculated Property
logPoct/wat	0.707		Crippen Calculated Property
McVol	64.490	ml/mol	McGowan Calculated Property
Pc	5845.00	kPa	Joback Calculated Property
Inp	[772.00; 832.00]
Inp	788.00		NIST
Inp	792.00		NIST
Inp	818.00		NIST
Inp	832.00		NIST
Inp	806.00		NIST
Inp	772.00		NIST
Inp	798.00		NIST
Inp	772.00		NIST
Tboil	397.16	K	Relay (1.0) Calculated Property
Tc	643.66	K	Relay (1.0) Calculated Property
Tfus	245.37	K	Relay (1.0) Calculated Property
Vc	0.218	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[100.55; 147.24]	J/mol×K	[362.77; 582.76]
Cp,gas	100.55	J/mol×K	362.77	Joback Calculated Property
Cp,gas	109.69	J/mol×K	399.44	Joback Calculated Property
Cp,gas	118.26	J/mol×K	436.10	Joback Calculated Property
Cp,gas	126.27	J/mol×K	472.77	Joback Calculated Property
Cp,gas	133.75	J/mol×K	509.43	Joback Calculated Property
Cp,gas	140.73	J/mol×K	546.10	Joback Calculated Property
Cp,gas	147.24	J/mol×K	582.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Oxathiolane.

Sources

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

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