Chemical Properties of Ethanethioic acid, S-pentyl ester (CAS 2432-32-8)

InChI

InChI=1S/C7H14OS/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

InChI Key

OJWBVDJRMVMXHE-UHFFFAOYSA-N

Formula

C7H14OS

SMILES

CCCCCSC(C)=O

Molecular Weight¹

146.25

CAS

2432-32-8

Other Names

• Acetic acid, thio-, S-pentyl ester
• Pentyl thiolacetate

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4150		Relay (1.0) Calculated Property
ΔfH°gas	-292.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.61	kJ/mol	Joback Calculated Property
ΔvapH°	52.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	2.456		Crippen Calculated Property
McVol	127.410	ml/mol	McGowan Calculated Property
Pc	3052.41	kPa	Joback Calculated Property
Inp	[1048.00; 1048.00]
Inp	1048.00		NIST
Inp	1048.00		NIST
Inp	1048.00		NIST
Tboil	448.30	K	Relay (1.0) Calculated Property
Tc	642.01	K	Relay (1.0) Calculated Property
Tfus	232.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.41; 396.07]	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			2.34840e+01
Coefficient B			6.35230e-01
Coefficient C			-2.98100e-04
Coefficient D			3.54600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.41	J/mol×K	273.00	Calculated Property
Cp,gas	212.47	J/mol×K	353.78	Calculated Property
Cp,gas	246.14	J/mol×K	434.56	Calculated Property
Cp,gas	276.53	J/mol×K	515.33	Calculated Property
Cp,gas	303.73	J/mol×K	596.11	Calculated Property
Cp,gas	327.88	J/mol×K	676.89	Calculated Property
Cp,gas	349.07	J/mol×K	757.67	Calculated Property
Cp,gas	367.43	J/mol×K	838.44	Calculated Property
Cp,gas	383.06	J/mol×K	919.22	Calculated Property
Cp,gas	396.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanethioic acid, S-pentyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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