Chemical Properties of 1,2-OXATHIOLANE, 2,2-DIOXIDE

InChI

InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2

InChI Key

FSSPGSAQUIYDCN-UHFFFAOYSA-N

Formula

C3H6O3S

SMILES

O=S1(=O)CCCO1

Molecular Weight¹

122.14

Other Names

• 1,3-Propane sultone
• 1-Propanesulfonic acid, 3-hydroxy-, «gamma»-sultone
• 3-Hydroxy-1-propanesulfonic acid «gamma»-sultone
• 3-Hydroxy-1-propanesulfonic acid, sultone
• 3-Hydroxy-1-propanesulphonic acid sultone
• NSC 42386
• Propane sultone
• Rcra waste number U193
• «gamma»-Propane sultone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.27	kJ/mol	Joback Calculated Property
logPoct/wat	-0.263		Crippen Calculated Property
McVol	76.230	ml/mol	McGowan Calculated Property
Tfus	[304.33; 305.15]	K
Tfus	305.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	304.33 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[101.04; 239.23]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.34800e+01
Coefficient B			4.97610e-01
Coefficient C			-3.01600e-04
Coefficient D			5.67000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	101.04	J/mol×K	273.00	Calculated Property
Cp,gas	127.33	J/mol×K	353.78	Calculated Property
Cp,gas	150.46	J/mol×K	434.56	Calculated Property
Cp,gas	170.62	J/mol×K	515.33	Calculated Property
Cp,gas	187.99	J/mol×K	596.11	Calculated Property
Cp,gas	202.74	J/mol×K	676.89	Calculated Property
Cp,gas	215.07	J/mol×K	757.67	Calculated Property
Cp,gas	225.14	J/mol×K	838.44	Calculated Property
Cp,gas	233.13	J/mol×K	919.22	Calculated Property
Cp,gas	239.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-OXATHIOLANE, 2,2-DIOXIDE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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