Chemical Properties of Methyl allylthioacetate (CAS 72867-23-3)

InChI

InChI=1S/C6H10O2S/c1-3-4-9-5-6(7)8-2/h3H,1,4-5H2,2H3

InChI Key

XUIRWMWZYBMPQC-UHFFFAOYSA-N

Formula

C6H10O2S

SMILES

C=CCSCC(=O)OC

Molecular Weight¹

146.21

CAS

72867-23-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I : Polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-309.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.52	kJ/mol	Joback Calculated Property
ΔvapH°	56.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
logPoct/wat	1.079		Crippen Calculated Property
McVol	114.890	ml/mol	McGowan Calculated Property
Pc	3341.24	kPa	Joback Calculated Property
I	[1518.00; 1518.00]
I	1518.00		NIST
I	1518.00		NIST
Tboil	465.46	K	Relay (1.0) Calculated Property
Tfus	208.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.55; 280.21]	J/mol×K	[460.56; 660.95]
Cp,gas	225.55	J/mol×K	460.56	Joback Calculated Property
Cp,gas	235.79	J/mol×K	493.96	Joback Calculated Property
Cp,gas	245.58	J/mol×K	527.36	Joback Calculated Property
Cp,gas	254.92	J/mol×K	560.76	Joback Calculated Property
Cp,gas	263.80	J/mol×K	594.15	Joback Calculated Property
Cp,gas	272.24	J/mol×K	627.55	Joback Calculated Property
Cp,gas	280.21	J/mol×K	660.95	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl allylthioacetate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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