Chemical Properties of Propanethioic acid, S-propyl ester (CAS 2432-43-1)

InChI

InChI=1S/C6H12OS/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

InChI Key

CLBGDLKFLYZLDQ-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CCCSC(=O)CC

Molecular Weight¹

132.22

CAS

2432-43-1

Other Names

• Propionic acid, thio-, S-propyl ester
• Propyl thiolpropionate
• Propyl thiopropionate
• S-propyl propanethioate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.03	kJ/mol	Joback Calculated Property
ΔvapH°	45.05	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.85		Relay (1.0) Calculated Property
logPoct/wat	2.066		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Inp	[943.00; 943.00]
Inp	943.00		NIST
Inp	943.00		NIST
Inp	943.00		NIST
Tboil	427.34	K	Relay (1.0) Calculated Property
Tfus	234.70	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[154.19; 344.48]	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			2.43930e+01
Coefficient B			5.40230e-01
Coefficient C			-2.43700e-04
Coefficient D			2.35600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.19	J/mol×K	273.00	Calculated Property
Cp,gas	186.06	J/mol×K	353.78	Calculated Property
Cp,gas	215.07	J/mol×K	434.56	Calculated Property
Cp,gas	241.30	J/mol×K	515.33	Calculated Property
Cp,gas	264.82	J/mol×K	596.11	Calculated Property
Cp,gas	285.72	J/mol×K	676.89	Calculated Property
Cp,gas	304.06	J/mol×K	757.67	Calculated Property
Cp,gas	319.91	J/mol×K	838.44	Calculated Property
Cp,gas	333.36	J/mol×K	919.22	Calculated Property
Cp,gas	344.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanethioic acid, S-propyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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