Chemical Properties of Propane, 2-(methylthio)- (CAS 1551-21-9)

InChI

InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3

InChI Key

ROSSIHMZZJOVOU-UHFFFAOYSA-N

Formula

C4H10S

SMILES

CSC(C)C

Molecular Weight¹

90.19

CAS

1551-21-9

Other Names

• 2-(METHYLTHIO)PROPANE
• 3-METHYL-2-THIABUTANE
• Isopropyl methyl sulfide
• Isopropyl methyl sulphide
• Methyl isopropyl sulfide
• Sulfide, isopropyl methyl

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_fusH : Enthalpy of fusion at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2590		KDB
ΔcH°liquid	-3480.80 ± 0.59	kJ/mol	NIST
ΔfG°	13.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-89.66 ± 0.75	kJ/mol	NIST
ΔfH°liquid	-124.70 ± 0.75	kJ/mol	NIST
ΔfusH°	6.72	kJ/mol	Joback Calculated Property
ΔvapH°	[34.10; 35.00]	kJ/mol
ΔvapH°	34.24	kJ/mol	NIST
ΔvapH°	34.10	kJ/mol	NIST
ΔvapH°	35.00	kJ/mol	NIST
ΔvapH°	34.20	kJ/mol	NIST
IE	8.70 ± 0.20	eV	NIST
log10WS	-1.49		Crippen Calculated Property
logPoct/wat	1.758		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
Pc	3900.00	kPa	KDB
Inp	[650.00; 676.00]
Inp	675.00		NIST
Inp	675.00		NIST
Inp	675.00		NIST
Inp	665.00		NIST
Inp	676.00		NIST
Inp	Outlier 650.00		NIST
Inp	675.00		NIST
S°liquid	263.09	J/mol×K	NIST
Tboil	357.90	K	KDB
Tc	[549.50; 551.00]	K
Tc	551.00	K	KDB
Tc	549.50	K	NIST
Tfus	[171.64; 172.00]	K
Tfus	172.00	K	KDB
Tfus	171.64 ± 0.06	K	NIST
Tfus	171.67 ± 0.10	K	NIST
Ttriple	171.65 ± 0.06	K	NIST
Vc	0.307	m3/kmol	KDB
Zc	0.2617710		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.33; 183.53]	J/mol×K	[359.26; 555.15]
Cp,gas	135.33	J/mol×K	359.26	Joback Calculated Property
Cp,gas	144.14	J/mol×K	391.91	Joback Calculated Property
Cp,gas	152.64	J/mol×K	424.56	Joback Calculated Property
Cp,gas	160.82	J/mol×K	457.20	Joback Calculated Property
Cp,gas	168.70	J/mol×K	489.85	Joback Calculated Property
Cp,gas	176.26	J/mol×K	522.50	Joback Calculated Property
Cp,gas	183.53	J/mol×K	555.15	Joback Calculated Property
Cp,liquid	172.38	J/mol×K	298.15	NIST
ΔfusH	[9.36; 9.36]	kJ/mol	[171.65; 171.70]
ΔfusH	9.36	kJ/mol	171.65	NIST
ΔfusH	9.36	kJ/mol	171.70	NIST
ΔfusH	9.36	kJ/mol	171.70	NIST
ΔvapH	[30.70; 33.80]	kJ/mol	[318.00; 358.00]
ΔvapH	33.00 ± 0.10	kJ/mol	318.00	NIST
ΔvapH	33.80	kJ/mol	333.00	NIST
ΔvapH	32.00 ± 0.10	kJ/mol	336.00	NIST
ΔvapH	30.70	kJ/mol	357.90	KDB
ΔvapH	30.71	kJ/mol	357.90	NIST
ΔvapH	30.70 ± 0.10	kJ/mol	358.00	NIST
ΔfusS	54.50	J/mol×K	171.65	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[260.95; 383.75]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40173e+01
Coefficient B			-2.92160e+03
Coefficient C			-4.81570e+01
Temperature range, min.			260.95
Temperature range, max.			383.75
Pvap	1.33	kPa	260.95	Calculated Property
Pvap	3.05	kPa	274.59	Calculated Property
Pvap	6.35	kPa	288.24	Calculated Property
Pvap	12.21	kPa	301.88	Calculated Property
Pvap	21.98	kPa	315.53	Calculated Property
Pvap	37.36	kPa	329.17	Calculated Property
Pvap	60.47	kPa	342.82	Calculated Property
Pvap	93.78	kPa	356.46	Calculated Property
Pvap	140.13	kPa	370.11	Calculated Property
Pvap	202.66	kPa	383.75	Calculated Property
Pvap	[1.33; 3917.05]	kPa	[260.15; 551.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.92492e+01
Coefficient B			-6.63680e+03
Coefficient C			-9.70503e+00
Coefficient D			7.65631e-06
Temperature range, min.			260.15
Temperature range, max.			551.00
Pvap	1.33	kPa	260.15	Calculated Property
Pvap	8.19	kPa	292.47	Calculated Property
Pvap	33.00	kPa	324.78	Calculated Property
Pvap	98.89	kPa	357.10	Calculated Property
Pvap	239.90	kPa	389.42	Calculated Property
Pvap	499.29	kPa	421.73	Calculated Property
Pvap	928.32	kPa	454.05	Calculated Property
Pvap	1587.64	kPa	486.37	Calculated Property
Pvap	2551.78	kPa	518.68	Calculated Property
Pvap	3917.05	kPa	551.00	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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