Chemical Properties of Propane, 2,2'-thiobis[2-methyl- (CAS 107-47-1)

InChI

InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

InChI Key

LNMBCRKRCIMQLW-UHFFFAOYSA-N

Formula

C8H18S

SMILES

CC(C)(C)SC(C)(C)C

Molecular Weight¹

146.30

CAS

107-47-1

Other Names

• (tert-C4H9)2S
• 2,2'-Thiobis(2-methyl-propane)
• 2,2,4,4-Tetramethyl-3-thiapentane
• 2-(tert-Butylsulfanyl)-2-methylpropane
• Di-tert-butyl sulphide
• NSC 4549
• t-Butyl sulfide
• tert-Butyl sulfide
• Di-tert-butyl sulfide

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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
PAff	893.80	kJ/mol	NIST
BasG	864.00	kJ/mol	NIST
ΔcH°liquid	[-6090.36; -6090.15]	kJ/mol
ΔcH°liquid	-6090.36 ± 0.92	kJ/mol	NIST
ΔcH°liquid	-6090.15 ± 0.75	kJ/mol	NIST
ΔfH°gas	[-188.50; -187.00]	kJ/mol
ΔfH°gas	-188.50 ± 1.10	kJ/mol	NIST
ΔfH°gas	-187.00 ± 2.70	kJ/mol	NIST
ΔfH°liquid	[-232.70; -232.30]	kJ/mol
ΔfH°liquid	-232.30 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-232.70 ± 0.96	kJ/mol	NIST
ΔfusH°	5.78	kJ/mol	Joback Calculated Property
ΔvapH°	[43.79; 45.70]	kJ/mol
ΔvapH°	43.79	kJ/mol	NIST
ΔvapH°	43.80 ± 0.20	kJ/mol	NIST
ΔvapH°	43.80	kJ/mol	NIST
ΔvapH°	45.61 ± 0.92	kJ/mol	NIST
ΔvapH°	45.70	kJ/mol	NIST
IE	[8.07; 8.20]	eV
IE	8.20 ± 0.10	eV	NIST
IE	8.07	eV	NIST
IE	8.18 ± 0.05	eV	NIST
IE	8.07	eV	NIST
logPoct/wat	3.317		Crippen Calculated Property
McVol	139.930	ml/mol	McGowan Calculated Property
Inp	[905.00; 927.00]
Inp	918.00		NIST
Inp	913.00		NIST
Inp	920.00		NIST
Inp	927.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	Outlier 905.00		NIST
Inp	918.00		NIST
Tboil	[422.20; 422.20]	K
Tboil	422.20	K	NIST
Tboil	422.20	K	NIST
Tc	609.29	K	Relay (1.0) Calculated Property
Tfus	264.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.78; 461.58]	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			-3.37300e+01
Coefficient B			1.00991e+00
Coefficient C			-7.14800e-04
Coefficient D			2.00200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.78	J/mol×K	273.00	Calculated Property
Cp,gas	242.95	J/mol×K	353.78	Calculated Property
Cp,gas	286.58	J/mol×K	434.56	Calculated Property
Cp,gas	324.28	J/mol×K	515.33	Calculated Property
Cp,gas	356.69	J/mol×K	596.11	Calculated Property
Cp,gas	384.45	J/mol×K	676.89	Calculated Property
Cp,gas	408.18	J/mol×K	757.67	Calculated Property
Cp,gas	428.53	J/mol×K	838.44	Calculated Property
Cp,gas	446.12	J/mol×K	919.22	Calculated Property
Cp,gas	461.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[313.80; 448.72]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48165e+01
Coefficient B			-3.70872e+03
Coefficient C			-5.85350e+01
Temperature range, min.			313.80
Temperature range, max.			448.72
Pvap	1.33	kPa	313.80	Calculated Property
Pvap	2.98	kPa	328.79	Calculated Property
Pvap	6.14	kPa	343.78	Calculated Property
Pvap	11.75	kPa	358.77	Calculated Property
Pvap	21.14	kPa	373.76	Calculated Property
Pvap	36.07	kPa	388.76	Calculated Property
Pvap	58.75	kPa	403.75	Calculated Property
Pvap	91.87	kPa	418.74	Calculated Property
Pvap	138.62	kPa	433.73	Calculated Property
Pvap	202.65	kPa	448.72	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 2,2'-thiobis[2-methyl-.

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).
• 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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.