Chemical Properties of Propane, 1-[(1-methylethyl)thio]- (CAS 5008-73-1)

InChI

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

InChI Key

BDFDQOJJDDORSR-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCCSC(C)C

Molecular Weight¹

118.24

CAS

5008-73-1

Other Names

• Sulfide, isopropyl propyl
• n-Propyl isopropyl sulfide
• Isopropylpropyl sulfide
• Propyl isopropyl sulfide
• 1-[(1-methylethyl)thio]propane

• 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).
• 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
ΔfH°gas	-137.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.90	kJ/mol	Joback Calculated Property
ΔvapH°	41.80	kJ/mol	NIST
IE	8.25	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	2.538		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Inp	[839.00; 839.00]
Inp	839.00		NIST
Inp	839.00		NIST
Inp	839.00		NIST
Inp	839.00		NIST
Tboil	405.30 ± 0.40	K	NIST
Tfus	163.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[39.00; 41.10]	kJ/mol	[367.50; 379.50]
ΔvapH	41.10	kJ/mol	367.50	NIST
ΔvapH	39.00	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-[(1-methylethyl)thio]-.

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

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