Chemical Properties of 2-Mercaptopropanoic acid (CAS 79-42-5)

InChI

InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

InChI Key

PMNLUUOXGOOLSP-UHFFFAOYSA-N

Formula

C3H6O2S

SMILES

CC(S)C(=O)O

Molecular Weight¹

106.14

CAS

79-42-5

Other Names

• Thiolactic acid
• 2-Mercaptopropionic acid
• Propanoic acid, 2-mercapto-
• Propionic acid, 2-mercapto-
• «alpha»-Mercaptopropanoic acid
• «alpha»-Mercaptopropionic acid
• 2-Thiolactic acid
• UN 2936
• 2-Sulfanylpropanoic acid

• ω : Acentric Factor.
• 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).
• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5984		Relay (1.0) Calculated Property
ΔfH°gas	-434.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.19	kJ/mol	Joback Calculated Property
ΔvapH°	63.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	0.35		Relay (1.0) Calculated Property
logPoct/wat	0.389		Crippen Calculated Property
McVol	76.920	ml/mol	McGowan Calculated Property
Pc	5527.84	kPa	Joback Calculated Property
Inp	[1057.00; 1057.00]
Inp	1057.00		NIST
Inp	1057.00		NIST
Ip	[2130.00; 2130.00]
Ip	2130.00		NIST
Ip	2130.00		NIST
Ip	2130.00		NIST
Tboil	453.90	K	Relay (1.0) Calculated Property
Tc	697.26	K	Relay (1.0) Calculated Property
Tfus	272.87	K	Relay (1.0) Calculated Property
Ttriple	291.90 ± 0.20	K	NIST
Vc	0.268	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[103.21; 210.79]	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			1.79700e+01
Coefficient B			3.72820e-01
Coefficient C			-2.37600e-04
Coefficient D			5.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	103.21	J/mol×K	273.00	Calculated Property
Cp,gas	122.68	J/mol×K	353.78	Calculated Property
Cp,gas	139.84	J/mol×K	434.56	Calculated Property
Cp,gas	154.88	J/mol×K	515.33	Calculated Property
Cp,gas	167.98	J/mol×K	596.11	Calculated Property
Cp,gas	179.33	J/mol×K	676.89	Calculated Property
Cp,gas	189.10	J/mol×K	757.67	Calculated Property
Cp,gas	197.48	J/mol×K	838.44	Calculated Property
Cp,gas	204.65	J/mol×K	919.22	Calculated Property
Cp,gas	210.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Mercaptopropanoic acid.

Sources

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

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