Chemical Properties of 3-(methylthio)propyl butanoate

InChI

InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3

InChI Key

HSCZLQOPSGMKTK-UHFFFAOYSA-N

Formula

C8H16O2S

SMILES

CCCC(=O)OCCCSC

Molecular Weight¹

176.28

Other Names

• 3-(methylthio)propyl butyrate

• 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	0.5428		Relay (1.0) Calculated Property
ΔfH°gas	-492.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.98	kJ/mol	Joback Calculated Property
ΔvapH°	61.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-1.36		Relay (1.0) Calculated Property
logPoct/wat	2.083		Crippen Calculated Property
McVol	147.370	ml/mol	McGowan Calculated Property
Pc	2592.49	kPa	Joback Calculated Property
I	[1769.00; 1769.00]
I	1769.00		NIST
I	1769.00		NIST
Tboil	495.74	K	Relay (1.0) Calculated Property
Tc	686.15	K	Relay (1.0) Calculated Property
Tfus	219.18	K	Relay (1.0) Calculated Property
Vc	0.540	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[327.19; 397.59]	J/mol×K	[509.64; 701.09]
Cp,gas	327.19	J/mol×K	509.64	Joback Calculated Property
Cp,gas	340.34	J/mol×K	541.55	Joback Calculated Property
Cp,gas	352.92	J/mol×K	573.46	Joback Calculated Property
Cp,gas	364.94	J/mol×K	605.36	Joback Calculated Property
Cp,gas	376.39	J/mol×K	637.27	Joback Calculated Property
Cp,gas	387.27	J/mol×K	669.18	Joback Calculated Property
Cp,gas	397.59	J/mol×K	701.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(methylthio)propyl butanoate.

Sources

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

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