Chemical Properties of Propane, 2-methyl-1-(methylthio)- (CAS 5008-69-5)

InChI

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

InChI Key

UYVGFIKOUAFDOZ-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CSCC(C)C

Molecular Weight¹

104.21

CAS

5008-69-5

Other Names

• 4-Methyl-2-thiapentane
• Isobutyl methyl sulfide
• Methyl isobutyl sulfide
• Sulfide, isobutyl methyl

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-116.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.31	kJ/mol	Joback Calculated Property
ΔvapH°	37.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
logPoct/wat	2.005		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Inp	[763.00; 776.00]
Inp	775.00		NIST
Inp	763.00		NIST
Inp	775.00		NIST
Inp	775.00		NIST
Inp	763.00		NIST
Inp	776.00		NIST
Inp	775.00		NIST
Inp	763.00		NIST
Tboil	386.25 ± 0.30	K	NIST
Tfus	164.05 ± 0.20	K	NIST

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
Cp,gas	[169.71; 226.36]	J/mol×K	[382.34; 577.24]
Cp,gas	169.71	J/mol×K	382.34	Joback Calculated Property
Cp,gas	180.12	J/mol×K	414.82	Joback Calculated Property
Cp,gas	190.14	J/mol×K	447.31	Joback Calculated Property
Cp,gas	199.77	J/mol×K	479.79	Joback Calculated Property
Cp,gas	209.01	J/mol×K	512.27	Joback Calculated Property
Cp,gas	217.87	J/mol×K	544.76	Joback Calculated Property
Cp,gas	226.36	J/mol×K	577.24	Joback Calculated Property
ΔvapH	36.90	kJ/mol	349.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[282.73; 412.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37307e+01
Coefficient B			-2.92807e+03
Coefficient C			-6.49210e+01
Temperature range, min.			282.73
Temperature range, max.			412.70
Pvap	1.33	kPa	282.73	Calculated Property
Pvap	3.07	kPa	297.17	Calculated Property
Pvap	6.43	kPa	311.61	Calculated Property
Pvap	12.40	kPa	326.05	Calculated Property
Pvap	22.32	kPa	340.49	Calculated Property
Pvap	37.88	kPa	354.94	Calculated Property
Pvap	61.15	kPa	369.38	Calculated Property
Pvap	94.52	kPa	383.82	Calculated Property
Pvap	140.70	kPa	398.26	Calculated Property
Pvap	202.62	kPa	412.70	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 2-methyl-1-(methylthio)-.

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
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.