Chemical Properties of Propanoic acid, 3-(methylthio)- (CAS 646-01-5)

InChI

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

InChI Key

CAOMCZAIALVUPA-UHFFFAOYSA-N

Formula

C4H8O2S

SMILES

CSCCC(=O)O

Molecular Weight¹

120.17

CAS

646-01-5

Other Names

• 3-(Methylthio)propanoic acid
• 3-(Methylthio)propionic acid
• 4-Thiapentanoic acid
• Propionic acid, 3-(methylthio)-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6199		Relay (1.0) Calculated Property
ΔfG°	-327.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-433.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.39	kJ/mol	Joback Calculated Property
ΔvapH°	77.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	0.56		Relay (1.0) Calculated Property
logPoct/wat	0.824		Crippen Calculated Property
McVol	91.010	ml/mol	McGowan Calculated Property
Pc	4468.24	kPa	Joback Calculated Property
Inp	[1093.00; 1150.00]
Inp	1150.00		NIST
Inp	1093.00		NIST
Inp	1093.00		NIST
Ip	[2298.00; 2320.00]
Ip	2298.00		NIST
Ip	2320.00		NIST
Ip	2320.00		NIST
Tboil	513.17	K	Relay (1.0) Calculated Property
Tc	728.02	K	Relay (1.0) Calculated Property
Tfus	289.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.316	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[124.46; 263.06]	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			2.34520e+01
Coefficient B			4.29010e-01
Coefficient C			-2.26200e-04
Coefficient D			3.68000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	124.46	J/mol×K	273.00	Calculated Property
Cp,gas	148.54	J/mol×K	353.78	Calculated Property
Cp,gas	170.19	J/mol×K	434.56	Calculated Property
Cp,gas	189.50	J/mol×K	515.33	Calculated Property
Cp,gas	206.61	J/mol×K	596.11	Calculated Property
Cp,gas	221.62	J/mol×K	676.89	Calculated Property
Cp,gas	234.65	J/mol×K	757.67	Calculated Property
Cp,gas	245.83	J/mol×K	838.44	Calculated Property
Cp,gas	255.26	J/mol×K	919.22	Calculated Property
Cp,gas	263.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-(methylthio)-.

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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