Chemical Properties of Propane, 1-(ethylthio)-2-methyl- (CAS 1613-45-2)

InChI

InChI=1S/C6H14S/c1-4-7-5-6(2)3/h6H,4-5H2,1-3H3

InChI Key

OIRKGXWQBSPXLQ-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCSCC(C)C

Molecular Weight¹

118.24

CAS

1613-45-2

Other Names

• Sulfide, ethyl isobutyl
• Ethyl isobutyl sulfide
• (2-Methylpropyl) ethyl sulfide

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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
ΔfH°gas	-131.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.90	kJ/mol	Joback Calculated Property
ΔvapH°	43.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-2.90		Relay (1.0) Calculated Property
logPoct/wat	2.396		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3195.54	kPa	Joback Calculated Property
Inp	[842.00; 854.00]
Inp	850.00		NIST
Inp	Outlier 842.00		NIST
Inp	848.00		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	854.00		NIST
Inp	850.00		NIST
Tboil	407.40 ± 0.40	K	NIST
Tc	594.26	K	Relay (1.0) Calculated Property
Tfus	155.86	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[39.20; 41.30]	kJ/mol	[353.00; 379.50]
ΔvapH	41.30	kJ/mol	353.00	NIST
ΔvapH	39.20	kJ/mol	379.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.95; 356.00]	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			1.53520e+01
Coefficient B			5.74150e-01
Coefficient C			-2.65600e-04
Coefficient D			3.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.95	J/mol×K	273.00	Calculated Property
Cp,gas	186.65	J/mol×K	353.78	Calculated Property
Cp,gas	217.33	J/mol×K	434.56	Calculated Property
Cp,gas	245.09	J/mol×K	515.33	Calculated Property
Cp,gas	270.03	J/mol×K	596.11	Calculated Property
Cp,gas	292.25	J/mol×K	676.89	Calculated Property
Cp,gas	311.86	J/mol×K	757.67	Calculated Property
Cp,gas	328.95	J/mol×K	838.44	Calculated Property
Cp,gas	343.63	J/mol×K	919.22	Calculated Property
Cp,gas	356.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1-(ethylthio)-2-methyl-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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