Chemical Properties of BUTANOIC ACID, 4-(METHYLTHIO)-

InChI

InChI=1S/C5H10O2S/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)

InChI Key

VDSUAILXEZKWIZ-UHFFFAOYSA-N

Formula

C5H10O2S

SMILES

CSCCCC(=O)O

Molecular Weight¹

134.20

Other Names

• 4-methylthiobutanoic acid

• 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_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	0.6547		Relay (1.0) Calculated Property
ΔfG°	-319.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-460.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.98	kJ/mol	Joback Calculated Property
ΔvapH°	80.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	0.14		Relay (1.0) Calculated Property
logPoct/wat	1.214		Crippen Calculated Property
McVol	105.100	ml/mol	McGowan Calculated Property
Pc	3945.61	kPa	Joback Calculated Property
Ip	[2384.00; 2384.00]
Ip	2384.00		NIST
Ip	2384.00		NIST
Tboil	528.31	K	Relay (1.0) Calculated Property
Tc	739.32	K	Relay (1.0) Calculated Property
Tfus	309.04	K	Relay (1.0) Calculated Property
Vc	0.370	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.68; 314.65]	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			2.25430e+01
Coefficient B			5.24010e-01
Coefficient C			-2.80600e-04
Coefficient D			4.87000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.68	J/mol×K	273.00	Calculated Property
Cp,gas	174.96	J/mol×K	353.78	Calculated Property
Cp,gas	201.26	J/mol×K	434.56	Calculated Property
Cp,gas	224.73	J/mol×K	515.33	Calculated Property
Cp,gas	245.52	J/mol×K	596.11	Calculated Property
Cp,gas	263.78	J/mol×K	676.89	Calculated Property
Cp,gas	279.67	J/mol×K	757.67	Calculated Property
Cp,gas	293.34	J/mol×K	838.44	Calculated Property
Cp,gas	304.95	J/mol×K	919.22	Calculated Property
Cp,gas	314.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to BUTANOIC ACID, 4-(METHYLTHIO)-.

Sources

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

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