Chemical Properties of Propyl mercaptan (CAS 107-03-9)

InChI

InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

InChI Key

SUVIGLJNEAMWEG-UHFFFAOYSA-N

Formula

C3H8S

SMILES

CCCS

Molecular Weight¹

76.16

CAS

107-03-9

Other Names

• 1-Mercaptopropane
• 1-PROPANETHIOL
• 1-Propyl mercaptan
• 1-Propylthiol
• 3-MERCAPTOPROPANOL
• N-PROPYL MERCAPTAN
• PROPANETHIOL
• Propane-1-thiol
• Propylthiol
• n-C3H7SH
• n-Propylthiol

• 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).
• C_p,liquid : Liquid phase 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_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).
• 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).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	794.90	kJ/mol	NIST
BasG	763.60	kJ/mol	NIST
ΔcH°liquid	-2825.30 ± 0.49	kJ/mol	NIST
ΔfG°	3.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-68.58 ± 0.63	kJ/mol	NIST
ΔfH°liquid	-100.60 ± 0.63	kJ/mol	NIST
ΔfusH°	7.57	kJ/mol	Joback Calculated Property
ΔvapH°	[31.90; 32.05]	kJ/mol
ΔvapH°	32.05	kJ/mol	NIST
ΔvapH°	31.90	kJ/mol	NIST
ΔvapH°	31.99	kJ/mol	NIST
ΔvapH°	32.00	kJ/mol	NIST
IE	[9.19; 9.21]	eV
IE	9.20 ± 0.01	eV	NIST
IE	9.21	eV	NIST
IE	9.19	eV	NIST
IE	9.20 ± 0.01	eV	NIST
log10WS	-1.15		Crippen Calculated Property
logPoct/wat	1.326		Crippen Calculated Property
McVol	69.480	ml/mol	McGowan Calculated Property
Pc	4809.16	kPa	Joback Calculated Property
ρc	265.80 ± 7.62	kg/m3	NIST
Inp	[579.00; 630.00]
Inp	617.00		NIST
Inp	630.00		NIST
Inp	615.40		NIST
Inp	615.70		NIST
Inp	623.00		NIST
Inp	586.00		NIST
Inp	590.00		NIST
Inp	619.00		NIST
Inp	603.00		NIST
Inp	600.00		NIST
Inp	623.00		NIST
Inp	614.00		NIST
Inp	600.00		NIST
Inp	587.00		NIST
Inp	624.00		NIST
Inp	617.00		NIST
Inp	615.00		NIST
Inp	616.00		NIST
Inp	594.00		NIST
Inp	601.00		NIST
Inp	600.00		NIST
Inp	614.00		NIST
Inp	Outlier 579.00		NIST
Inp	609.00		NIST
Inp	600.00		NIST
Inp	605.00		NIST
Inp	596.00		NIST
Inp	614.00		NIST
Inp	617.00		NIST
Inp	586.00		NIST
Inp	594.00		NIST
I	[817.00; 857.00]
I	840.00		NIST
I	857.00		NIST
I	857.00		NIST
I	843.00		NIST
I	845.00		NIST
I	830.00		NIST
I	833.00		NIST
I	855.00		NIST
I	Outlier 817.00		NIST
I	840.00		NIST
S°liquid	242.50	J/mol×K	NIST
Tboil	[335.00; 389.00]	K
Tboil	340.90	K	KDB
Tboil	340.70	K	NIST
Tboil	340.90	K	NIST
Tboil	338.00 ± 2.00	K	NIST
Tboil	340.95 ± 0.20	K	NIST
Tboil	340.70 ± 1.00	K	NIST
Tboil	341.00 ± 3.00	K	NIST
Tboil	341.00 ± 0.20	K	NIST
Tboil	340.97 ± 0.30	K	NIST
Tboil	342.00 ± 3.00	K	NIST
Tboil	340.97 ± 0.20	K	NIST
Tboil	340.50 ± 0.50	K	NIST
Tboil	340.90 ± 0.70	K	NIST
Tboil	340.70 ± 3.00	K	NIST
Tboil	341.00 ± 1.38	K	NIST
Tboil	Outlier 389.00 ± 3.00	K	NIST
Tboil	341.40 ± 1.00	K	NIST
Tboil	335.00 ± 3.00	K	NIST
Tboil	341.00 ± 3.00	K	NIST
Tboil	341.00 ± 3.00	K	NIST
Tboil	340.00 ± 2.00	K	NIST
Tboil	341.00 ± 5.00	K	NIST
Tc	[535.60; 536.60]	K
Tc	536.60	K	KDB
Tc	536.60 ± 0.40	K	NIST
Tc	535.60	K	NIST
Tfus	[159.80; 161.65]	K
Tfus	159.80	K	KDB
Tfus	160.02 ± 0.02	K	NIST
Tfus	160.02 ± 0.10	K	NIST
Tfus	160.02 ± 0.10	K	NIST
Tfus	160.09 ± 0.10	K	NIST
Tfus	159.90 ± 0.30	K	NIST
Tfus	Outlier 161.65 ± 0.50	K	NIST
Ttriple	[159.98; 160.00]	K
Ttriple	159.98 ± 0.05	K	NIST
Ttriple	159.99 ± 0.03	K	NIST
Ttriple	160.00 ± 0.07	K	NIST
Vc	0.286	m3/kmol	KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[103.03; 140.24]	J/mol×K	[330.90; 521.88]
T(K) Ideal gas heat capacity (J/mol×K) 100 110 120 130 140 350 400 450 500
Cp,gas	103.03	J/mol×K	330.90	Joback Calculated Property
Cp,gas	109.87	J/mol×K	362.73	Joback Calculated Property
Cp,gas	116.44	J/mol×K	394.56	Joback Calculated Property
Cp,gas	122.76	J/mol×K	426.39	Joback Calculated Property
Cp,gas	128.83	J/mol×K	458.22	Joback Calculated Property
Cp,gas	134.65	J/mol×K	490.05	Joback Calculated Property
Cp,gas	140.24	J/mol×K	521.88	Joback Calculated Property
Cp,liquid	144.56	J/mol×K	298.15	NIST
ΔfusH	[3.97; 5.48]	kJ/mol	[142.10; 160.00]
ΔfusH	3.97	kJ/mol	142.10	NIST
ΔfusH	5.48	kJ/mol	160.00	NIST
ΔfusH	5.48	kJ/mol	160.00	NIST
ΔvapH	[29.50; 33.70]	kJ/mol	[303.00; 341.00]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 30 31 32 33 34 310 320 330 340
ΔvapH	31.60 ± 0.10	kJ/mol	303.00	NIST
ΔvapH	33.70	kJ/mol	309.00	NIST
ΔvapH	31.50	kJ/mol	312.00	NIST
ΔvapH	30.70 ± 0.10	kJ/mol	320.00	NIST
ΔvapH	31.80	kJ/mol	336.00	NIST
ΔvapH	29.54	kJ/mol	340.90	NIST
ΔvapH	29.50 ± 0.10	kJ/mol	341.00	NIST
n0	[1.43530; 1.43530]		[298.15; 298.15]
n0	1.43530		298.15	Vapor-L...
n0	1.43530		298.15	Vapor L...
ΔfusS	[27.95; 34.23]	J/mol×K	[142.10; 160.00]
ΔfusS	27.95	J/mol×K	142.10	NIST
ΔfusS	34.23	J/mol×K	160.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 4654.62]	kPa	[247.71; 536.60]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43731e+01
Coefficient B			-2.95656e+03
Coefficient C			-3.78120e+01
Temperature range, min.			247.71
Temperature range, max.			536.60
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 300 400 500
Pvap	1.33	kPa	247.71	Calculated Property
Pvap	8.63	kPa	279.81	Calculated Property
Pvap	36.11	kPa	311.91	Calculated Property
Pvap	111.86	kPa	344.01	Calculated Property
Pvap	279.63	kPa	376.11	Calculated Property
Pvap	596.37	kPa	408.20	Calculated Property
Pvap	1127.16	kPa	440.30	Calculated Property
Pvap	1939.15	kPa	472.40	Calculated Property
Pvap	3096.17	kPa	504.50	Calculated Property
Pvap	4654.62	kPa	536.60	Calculated Property
Pvap	[5.35e-05; 4626.75]	kPa	[159.95; 536.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.86939e+01
Coefficient B			-6.33433e+03
Coefficient C			-9.68363e+00
Coefficient D			8.41181e-06
Temperature range, min.			159.95
Temperature range, max.			536.00
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 200 300 400 500
Pvap	5.35e-05	kPa	159.95	Calculated Property
Pvap	0.02	kPa	201.73	Calculated Property
Pvap	0.97	kPa	243.52	Calculated Property
Pvap	11.35	kPa	285.30	Calculated Property
Pvap	63.91	kPa	327.08	Calculated Property
Pvap	228.51	kPa	368.87	Calculated Property
Pvap	610.17	kPa	410.65	Calculated Property
Pvap	1343.87	kPa	452.43	Calculated Property
Pvap	2602.72	kPa	494.22	Calculated Property
Pvap	4626.75	kPa	536.00	Calculated Property

Similar Compounds

Find more compounds similar to Propyl mercaptan.

Mixtures

• Toluene + Propyl mercaptan
• Propyl mercaptan + Water
• Propyl mercaptan + Methyldiethanolamine + Water
• 1-Butanethiol + Propyl mercaptan + Methane
• Propyl mercaptan + Methane + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Infinite dilution activity coefficient measurements by inert gas stripping method
• Phase Equilibrium Measurements and Modeling of 1-Propanethiol +1-Butanethiol + CH4 in Methane Ternary System at 303, 336, and 368 K and Pressure Up to 9 MPa
• Measurement of Henry s Law Constants and Infinite Dilution Activity Coefficients of Propyl Mercaptan, Butyl Mercaptan, and Dimethyl Sulfide in Methyldiethanolamine (1) + Water (2) with w1 ) 0.50 Using a Gas Stripping Technique
• Vapor-Liquid Equilibrium for Binary System of 1-Propanethiol, Thiophene, and Diethyl Sulfide with Toluene at 90.03 kPa
• Vapor Liquid Equilibrium for Methoxymethane + Thiophene, + Diethylsulfide, + 2-Methyl-2-propanethiol and 1-Hexene, + 1-Propanethiol
• Measurement through a Gas Stripping Technique of Henry's Law Constants and Infinite Dilution Activity Coefficients of Propyl Mercaptan, Butyl Mercaptan, and Dimethyl Sulfide in Methyldiethanolamine (1) + Water (2) with w1 = 0.25 and 0.35
• Vapor-Liquid Equilibrium Measurements and Modeling of the Propyl Mercaptan + Methane + Water System
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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