Chemical Properties of ETHYL 1,3-DITHIANE-2-CARBOXYLATE

InChI

InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3

InChI Key

ANEDZEVDORCLPM-UHFFFAOYSA-N

Formula

C7H12O2S2

SMILES

CCOC(=O)C1SCCCS1

Molecular Weight¹

192.31

Other Names

• 1,3-Dithiane-2-carboxylic acid ethyl ester
• 2-Carboethoxy-1,3-dithiane
• Carboethoxy-1,3-dithiane

• 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_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.28; 426.31]	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			-2.90000e-02
Coefficient B			7.64940e-01
Coefficient C			-3.80800e-04
Coefficient D			4.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.28	J/mol×K	273.00	Calculated Property
Cp,gas	224.80	J/mol×K	353.78	Calculated Property
Cp,gas	263.93	J/mol×K	434.56	Calculated Property
Cp,gas	298.82	J/mol×K	515.33	Calculated Property
Cp,gas	329.58	J/mol×K	596.11	Calculated Property
Cp,gas	356.36	J/mol×K	676.89	Calculated Property
Cp,gas	379.29	J/mol×K	757.67	Calculated Property
Cp,gas	398.51	J/mol×K	838.44	Calculated Property
Cp,gas	414.13	J/mol×K	919.22	Calculated Property
Cp,gas	426.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to ETHYL 1,3-DITHIANE-2-CARBOXYLATE.

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)
• 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.
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