Chemical Properties of 3-Pentanethiol (CAS 616-31-9)

InChI

InChI=1S/C5H12S/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

InChI Key

WICKAMSPKJXSGN-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CCC(S)CC

Molecular Weight¹

104.21

CAS

616-31-9

Other Names

• pentane-3-thiol

• 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_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.
• I : 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
ΔfG°	18.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-113.33	kJ/mol	Joback Calculated Property
ΔfusH°	9.22	kJ/mol	Joback Calculated Property
ΔvapH°	33.07	kJ/mol	Joback Calculated Property
log10WS	-2.10		Crippen Calculated Property
logPoct/wat	2.105		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Pc	3782.33	kPa	Joback Calculated Property
Inp	[758.00; 758.00]
Inp	758.00		NIST
Inp	758.00		NIST
I	[973.90; 979.50]
I	979.50		NIST
I	973.90		NIST
Tboil	387.05 ± 0.20	K	NIST
Tc	570.72	K	Joback Calculated Property
Tfus	167.57	K	Joback Calculated Property
Vc	0.363	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.28; 224.53]	J/mol×K	[376.22; 570.72]
Cp,gas	168.28	J/mol×K	376.22	Joback Calculated Property
Cp,gas	178.71	J/mol×K	408.64	Joback Calculated Property
Cp,gas	188.71	J/mol×K	441.05	Joback Calculated Property
Cp,gas	198.28	J/mol×K	473.47	Joback Calculated Property
Cp,gas	207.43	J/mol×K	505.89	Joback Calculated Property
Cp,gas	216.18	J/mol×K	538.31	Joback Calculated Property
Cp,gas	224.53	J/mol×K	570.72	Joback Calculated Property
ΔvapH	38.30	kJ/mol	350.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[290.04; 410.32]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53900e+01
Coefficient B			-3.64407e+03
Coefficient C			-4.87500e+01
Temperature range, min.			290.04
Temperature range, max.			410.32
Pvap	1.33	kPa	290.04	Calculated Property
Pvap	2.95	kPa	303.40	Calculated Property
Pvap	6.01	kPa	316.77	Calculated Property
Pvap	11.47	kPa	330.13	Calculated Property
Pvap	20.63	kPa	343.50	Calculated Property
Pvap	35.27	kPa	356.86	Calculated Property
Pvap	57.66	kPa	370.23	Calculated Property
Pvap	90.66	kPa	383.59	Calculated Property
Pvap	137.66	kPa	396.96	Calculated Property
Pvap	202.67	kPa	410.32	Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentanethiol.

Sources

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

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