Chemical Properties of 2-Pentanethiol, 2-methyl- (CAS 1633-97-2)

InChI

InChI=1S/C6H14S/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3

InChI Key

ISUXQQTXICTKOV-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCCC(C)(C)S

Molecular Weight¹

118.24

CAS

1633-97-2

Other Names

• 2-Methyl-2-pentanethiol
• 2-methylpentane-2-thiol

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3398		Relay (1.0) Calculated Property
ΔcH°liquid	-4775.62 ± 0.84	kJ/mol	NIST
ΔfG°	31.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-148.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-187.90 ± 0.96	kJ/mol	NIST
ΔfusH°	7.92	kJ/mol	Joback Calculated Property
ΔvapH°	[39.90; 40.00]	kJ/mol
ΔvapH°	40.00 ± 0.20	kJ/mol	NIST
ΔvapH°	39.90	kJ/mol	NIST
ΔvapH°	40.00 ± 0.10	kJ/mol	NIST
log10WS	-2.69		Relay (1.0) Calculated Property
logPoct/wat	2.495		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3415.86	kPa	Joback Calculated Property
Inp	930.00		NIST
Tboil	384.61	K	Relay (1.0) Calculated Property
Tc	583.47	K	Relay (1.0) Calculated Property
Tfus	185.70	K	Relay (1.0) Calculated Property
Vc	0.401	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Ionization energy for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.09; 355.71]	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			-1.21480e+01
Coefficient B			7.26960e-01
Coefficient C			-4.96800e-04
Coefficient D			1.37700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.09	J/mol×K	273.00	Calculated Property
Cp,gas	188.95	J/mol×K	353.78	Calculated Property
Cp,gas	221.24	J/mol×K	434.56	Calculated Property
Cp,gas	249.39	J/mol×K	515.33	Calculated Property
Cp,gas	273.83	J/mol×K	596.11	Calculated Property
Cp,gas	295.01	J/mol×K	676.89	Calculated Property
Cp,gas	313.34	J/mol×K	757.67	Calculated Property
Cp,gas	329.29	J/mol×K	838.44	Calculated Property
Cp,gas	343.26	J/mol×K	919.22	Calculated Property
Cp,gas	355.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[315.45; 450.48]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49054e+01
Coefficient B			-3.76948e+03
Coefficient C			-5.75790e+01
Temperature range, min.			315.45
Temperature range, max.			450.48
Pvap	1.33	kPa	315.45	Calculated Property
Pvap	2.98	kPa	330.45	Calculated Property
Pvap	6.12	kPa	345.46	Calculated Property
Pvap	11.70	kPa	360.46	Calculated Property
Pvap	21.06	kPa	375.46	Calculated Property
Pvap	35.94	kPa	390.47	Calculated Property
Pvap	58.57	kPa	405.47	Calculated Property
Pvap	91.67	kPa	420.47	Calculated Property
Pvap	138.45	kPa	435.48	Calculated Property
Pvap	202.64	kPa	450.48	Calculated Property
Pvap	[9.58; 270.07]	kPa	[329.00; 438.68]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37773e+01
Coefficient B			-3.09422e+03
Coefficient C			-6.03470e+01
Reference			Osborn and Douslin, 1966
Temperature range, min.			329.00
Temperature range, max.			438.68
Pvap	9.58	kPa	329.00	Calculated Property
Pvap	15.79	kPa	341.19	Calculated Property
Pvap	24.97	kPa	353.37	Calculated Property
Pvap	38.07	kPa	365.56	Calculated Property
Pvap	56.18	kPa	377.75	Calculated Property
Pvap	80.56	kPa	389.93	Calculated Property
Pvap	112.60	kPa	402.12	Calculated Property
Pvap	153.78	kPa	414.31	Calculated Property
Pvap	205.71	kPa	426.49	Calculated Property
Pvap	270.07	kPa	438.68	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanethiol, 2-methyl-.

Sources

• Cheméo Relay (1.0)
• 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.
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