Chemical Properties of Propane, 2-(ethylthio)- (CAS 5145-99-3)

InChI

InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3

InChI Key

NZUQQADVSXWVNW-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CCSC(C)C

Molecular Weight¹

104.21

CAS

5145-99-3

Other Names

• 2-(Ethylthio)propane
• 2-Methyl-3-thiapentane
• C2H5S(iso-C3H7)
• Ethyl isopropyl sulfide
• Ethyl isopropyl sulphide
• Isopropyl ethyl sulfide
• Isopropyl ethyl sulphide
• Sulfide, ethyl isopropyl

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4128.30 ± 2.00	kJ/mol	NIST
ΔfH°gas	-117.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-156.00 ± 2.00	kJ/mol	NIST
ΔfusH°	9.31	kJ/mol	Joback Calculated Property
ΔvapH°	[37.80; 39.00]	kJ/mol
ΔvapH°	37.80	kJ/mol	NIST
ΔvapH°	38.50	kJ/mol	NIST
ΔvapH°	37.90 ± 0.80	kJ/mol	NIST
ΔvapH°	39.00 ± 1.00	kJ/mol	NIST
ΔvapH°	39.00	kJ/mol	NIST
IE	8.35 ± 0.01	eV	NIST
logPoct/wat	2.148		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Inp	[739.00; 754.00]
Inp	746.00		NIST
Inp	746.00		NIST
Inp	746.00		NIST
Inp	739.00		NIST
Inp	754.00		NIST
Inp	746.00		NIST
Tboil	[376.00; 380.50]	K
Tboil	380.50 ± 0.30	K	NIST
Tboil	376.00 ± 3.00	K	NIST
Tfus	[150.95; 150.96]	K
Tfus	150.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	150.96 ± 0.10	K	NIST
VCOSTALD	0.37	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.29		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zra	0.27		Hankinson and Thomson (1979), COSTALD parameters Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[36.30; 38.10]	kJ/mol	[310.50; 355.00]
ΔvapH	38.10	kJ/mol	310.50	NIST
ΔvapH	38.10	kJ/mol	345.00	NIST
ΔvapH	36.30	kJ/mol	355.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.74; 304.41]	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			1.62610e+01
Coefficient B			4.79150e-01
Coefficient C			-2.11200e-04
Coefficient D			2.02000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.74	J/mol×K	273.00	Calculated Property
Cp,gas	160.23	J/mol×K	353.78	Calculated Property
Cp,gas	186.25	J/mol×K	434.56	Calculated Property
Cp,gas	209.86	J/mol×K	515.33	Calculated Property
Cp,gas	231.12	J/mol×K	596.11	Calculated Property
Cp,gas	250.09	J/mol×K	676.89	Calculated Property
Cp,gas	266.84	J/mol×K	757.67	Calculated Property
Cp,gas	281.44	J/mol×K	838.44	Calculated Property
Cp,gas	293.94	J/mol×K	919.22	Calculated Property
Cp,gas	304.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[276.76; 407.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.36233e+01
Coefficient B			-2.87663e+03
Coefficient C			-6.10480e+01
Temperature range, min.			276.76
Temperature range, max.			407.14
Pvap	1.33	kPa	276.76	Calculated Property
Pvap	3.09	kPa	291.25	Calculated Property
Pvap	6.47	kPa	305.73	Calculated Property
Pvap	12.48	kPa	320.22	Calculated Property
Pvap	22.45	kPa	334.71	Calculated Property
Pvap	38.09	kPa	349.19	Calculated Property
Pvap	61.43	kPa	363.68	Calculated Property
Pvap	94.83	kPa	378.17	Calculated Property
Pvap	140.95	kPa	392.65	Calculated Property
Pvap	202.65	kPa	407.14	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• 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
• The Yaws Handbook of Vapor Pressure

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