Chemical Properties of Propane, 2-methyl-2-(methylthio)- (CAS 6163-64-0)

InChI

InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3

InChI Key

CJFVCTVYZFTORU-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CSC(C)(C)C

Molecular Weight¹

104.21

CAS

6163-64-0

Other Names

• (CH3)3CSCH3
• 2-Methyl-2-(methylthio)-propane
• 3,3-Dimethyl-2-thiabutane
• Methyl t-butyl sulfide
• Methyl tert-butyl sulfide
• NSC 97331
• Sulfide, tert-butyl methyl
• tert-Butyl methyl sulfide
• tert-Butyl methyl sulphide

• 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_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).
• 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.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4127.20 ± 0.63	kJ/mol	NIST
ΔfH°gas	-121.00 ± 0.75	kJ/mol	NIST
ΔfH°liquid	-156.90 ± 0.75	kJ/mol	NIST
ΔfusH°	5.42	kJ/mol	Joback Calculated Property
ΔvapH°	[34.20; 35.90]	kJ/mol
ΔvapH°	35.90	kJ/mol	NIST
ΔvapH°	Outlier 34.20	kJ/mol	NIST
ΔvapH°	35.90	kJ/mol	NIST
ΔvapH°	35.80	kJ/mol	NIST
ΔvapH°	35.90	kJ/mol	NIST
ΔvapH°	35.80	kJ/mol	NIST
ΔvapH°	35.90	kJ/mol	NIST
IE	8.38 ± 0.05	eV	NIST
logPoct/wat	2.148		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Inp	[710.00; 725.00]
Inp	724.00		NIST
Inp	724.00		NIST
Inp	724.00		NIST
Inp	Outlier 710.00		NIST
Inp	725.00		NIST
Inp	724.00		NIST
S°liquid	276.14	J/mol×K	NIST
Tboil	[372.05; 375.00]	K
Tboil	374.70	K	NIST
Tboil	372.10	K	NIST
Tboil	372.05 ± 0.20	K	NIST
Tboil	372.10 ± 0.30	K	NIST
Tboil	372.20 ± 0.50	K	NIST
Tboil	375.00 ± 4.00	K	NIST
Tc	569.80	K	NIST
Tfus	[190.85; 190.90]	K
Tfus	190.85 ± 0.20	K	NIST
Tfus	190.90 ± 0.30	K	NIST
Ttriple	[184.86; 190.84]	K
Ttriple	190.84 ± 0.02	K	NIST
Ttriple	184.86 ± 0.06	K	NIST
Ttriple	190.84 ± 0.02	K	NIST
Ttriple	184.86 ± 0.06	K	NIST

Cheméo can also estimate 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
Cp,gas	[171.13; 231.97]	J/mol×K	[379.35; 582.94]
Cp,gas	171.13	J/mol×K	379.35	Joback Calculated Property
Cp,gas	182.72	J/mol×K	413.28	Joback Calculated Property
Cp,gas	193.70	J/mol×K	447.21	Joback Calculated Property
Cp,gas	204.10	J/mol×K	481.15	Joback Calculated Property
Cp,gas	213.93	J/mol×K	515.08	Joback Calculated Property
Cp,gas	223.21	J/mol×K	549.01	Joback Calculated Property
Cp,gas	231.97	J/mol×K	582.94	Joback Calculated Property
Cp,liquid	199.95	J/mol×K	298.15	NIST
ΔfusH	[8.41; 8.41]	kJ/mol	[190.80; 190.84]
ΔfusH	8.41	kJ/mol	190.80	NIST
ΔfusH	8.41	kJ/mol	190.80	NIST
ΔfusH	8.41	kJ/mol	190.84	NIST
ΔfusH	8.41	kJ/mol	190.84	NIST
ΔvapH	[31.47; 36.50]	kJ/mol	[336.50; 372.10]
ΔvapH	36.50	kJ/mol	336.50	NIST
ΔvapH	35.10	kJ/mol	358.00	NIST
ΔvapH	31.47	kJ/mol	372.10	NIST
ΔfusS	[44.09; 44.09]	J/mol×K	[190.84; 190.84]
ΔfusS	44.09	J/mol×K	190.84	NIST
ΔfusS	44.09	J/mol×K	190.84	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[269.89; 399.18]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38760e+01
Coefficient B			-2.99505e+03
Coefficient C			-4.94790e+01
Temperature range, min.			269.89
Temperature range, max.			399.18
Pvap	1.33	kPa	269.89	Calculated Property
Pvap	3.06	kPa	284.26	Calculated Property
Pvap	6.39	kPa	298.62	Calculated Property
Pvap	12.30	kPa	312.99	Calculated Property
Pvap	22.14	kPa	327.35	Calculated Property
Pvap	37.61	kPa	341.72	Calculated Property
Pvap	60.80	kPa	356.08	Calculated Property
Pvap	94.14	kPa	370.45	Calculated Property
Pvap	140.40	kPa	384.81	Calculated Property
Pvap	202.64	kPa	399.18	Calculated Property
Pvap	[9.28; 269.57]	kPa	[306.15; 410.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.81918e+01
Coefficient B			-6.79559e+03
Coefficient C			-9.50787e+00
Coefficient D			7.00157e-06
Temperature range, min.			306.15
Temperature range, max.			410.15
Pvap	9.28	kPa	306.15	Calculated Property
Pvap	15.38	kPa	317.71	Calculated Property
Pvap	24.44	kPa	329.26	Calculated Property
Pvap	37.42	kPa	340.82	Calculated Property
Pvap	55.44	kPa	352.37	Calculated Property
Pvap	79.74	kPa	363.93	Calculated Property
Pvap	111.73	kPa	375.48	Calculated Property
Pvap	152.92	kPa	387.04	Calculated Property
Pvap	204.95	kPa	398.59	Calculated Property
Pvap	269.57	kPa	410.15	Calculated Property

Similar Compounds

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

Sources

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

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.