Chemical Properties of Acetic acid, (2-propenylthio)- (CAS 20600-63-9)

InChI

InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)

InChI Key

BLSMRHBHPHGMSV-UHFFFAOYSA-N

Formula

C5H8O2S

SMILES

C=CCSCC(=O)O

Molecular Weight¹

132.18

CAS

20600-63-9

Other Names

• (Allylthio)acetic acid
• Acetic acid, (allylthio)-

• 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_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-335.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.70	kJ/mol	Joback Calculated Property
ΔvapH°	70.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
logPoct/wat	0.990		Crippen Calculated Property
McVol	100.800	ml/mol	McGowan Calculated Property
Pc	4162.33	kPa	Joback Calculated Property
Inp	[1013.00; 1014.00]
Inp	1013.00		NIST
Inp	1014.00		NIST
Tboil	517.29	K	Relay (1.0) Calculated Property
Tc	740.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.87; 286.14]	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			1.95520e+01
Coefficient B			5.03990e-01
Coefficient C			-3.03500e-04
Coefficient D			6.61000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.87	J/mol×K	273.00	Calculated Property
Cp,gas	162.79	J/mol×K	353.78	Calculated Property
Cp,gas	186.68	J/mol×K	434.56	Calculated Property
Cp,gas	207.72	J/mol×K	515.33	Calculated Property
Cp,gas	226.14	J/mol×K	596.11	Calculated Property
Cp,gas	242.14	J/mol×K	676.89	Calculated Property
Cp,gas	255.93	J/mol×K	757.67	Calculated Property
Cp,gas	267.72	J/mol×K	838.44	Calculated Property
Cp,gas	277.72	J/mol×K	919.22	Calculated Property
Cp,gas	286.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, (2-propenylthio)-.

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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