Chemical Properties of 3-Mercaptohexyl butanoate (CAS 136954-21-7)

InChI

InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3

InChI Key

TZNJKOLXWHXDAF-UHFFFAOYSA-N

Formula

C10H20O2S

SMILES

CCCC(=O)OCCC(S)CCC

Molecular Weight¹

204.33

CAS

136954-21-7

Other Names

• Butanoic acid, 3-mercaptohexyl ester
• 3-sulfanylhexyl butanoate

• 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 : 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	0.6260		Relay (1.0) Calculated Property
ΔfH°gas	-550.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.54	kJ/mol	Joback Calculated Property
ΔvapH°	67.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	2.818		Crippen Calculated Property
McVol	175.550	ml/mol	McGowan Calculated Property
Pc	2265.42	kPa	Joback Calculated Property
I	[1821.00; 1860.00]
I	1860.00		NIST
I	1821.00		NIST
I	1860.00		NIST
Tboil	510.93	K	Relay (1.0) Calculated Property
Tc	705.41	K	Relay (1.0) Calculated Property
Tfus	198.14	K	Relay (1.0) Calculated Property
Vc	0.636	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[254.43; 569.26]	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			3.24160e+01
Coefficient B			9.32240e-01
Coefficient C			-4.51200e-04
Coefficient D			5.58000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.43	J/mol×K	273.00	Calculated Property
Cp,gas	308.22	J/mol×K	353.78	Calculated Property
Cp,gas	356.90	J/mol×K	434.56	Calculated Property
Cp,gas	400.64	J/mol×K	515.33	Calculated Property
Cp,gas	439.62	J/mol×K	596.11	Calculated Property
Cp,gas	474.01	J/mol×K	676.89	Calculated Property
Cp,gas	504.00	J/mol×K	757.67	Calculated Property
Cp,gas	529.75	J/mol×K	838.44	Calculated Property
Cp,gas	551.44	J/mol×K	919.22	Calculated Property
Cp,gas	569.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Mercaptohexyl butanoate.

Sources

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

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