Chemical Properties of 2-Propanethiol (CAS 75-33-2)

InChI

InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3

InChI Key

KJRCEJOSASVSRA-UHFFFAOYSA-N

Formula

C3H8S

SMILES

CC(C)S

Molecular Weight¹

76.16

CAS

75-33-2

Other Names

• 1-Methylethanethiol
• 2-MERCAPTOPROPANOL
• 2-Mercaptopropane
• 2-Propylmercaptan
• 2-Propylthiol
• ISO-PROPYL MERCAPTAN
• ISOPROPYLTHIOL
• Isopropanethiol
• Isopropyl mercaptan
• NSC 87537
• Propanethiol-(2)
• iso-C3H7SH
• propane-2-thiol

• 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).
• 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).
• Δ_vapS : Entropy of vaporization at a given temperature (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	803.60	kJ/mol	NIST
BasG	772.30	kJ/mol	NIST
ΔcH°liquid	-2819.30 ± 0.48	kJ/mol	NIST
ΔfG°	1.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-76.94 ± 0.63	kJ/mol	NIST
ΔfH°liquid	-106.60 ± 0.63	kJ/mol	NIST
ΔfusH°	4.04	kJ/mol	Joback Calculated Property
ΔvapH°	[29.45; 30.10]	kJ/mol
ΔvapH°	29.63	kJ/mol	NIST
ΔvapH°	30.10	kJ/mol	NIST
ΔvapH°	29.50	kJ/mol	NIST
ΔvapH°	29.70	kJ/mol	NIST
ΔvapH°	29.45	kJ/mol	NIST
IE	[9.14; 9.15]	eV
IE	9.15	eV	NIST
IE	9.15	eV	NIST
IE	9.14	eV	NIST
log10WS	-1.26		Crippen Calculated Property
logPoct/wat	1.325		Crippen Calculated Property
McVol	69.480	ml/mol	McGowan Calculated Property
Pc	4862.97	kPa	Joback Calculated Property
Inp	[522.00; 581.70]
Inp	572.10		NIST
Inp	581.70		NIST
Inp	565.90		NIST
Inp	569.00		NIST
Inp	566.00		NIST
Inp	555.00		NIST
Inp	537.00		NIST
Inp	540.00		NIST
Inp	566.00		NIST
Inp	566.00		NIST
Inp	572.00		NIST
Inp	570.00		NIST
Inp	569.00		NIST
Inp	539.00		NIST
Inp	562.00		NIST
Inp	550.00		NIST
Inp	Outlier 522.00		NIST
Inp	572.00		NIST
Inp	550.00		NIST
Inp	539.00		NIST
I	773.00		NIST
S°liquid	233.55	J/mol×K	NIST
Tboil	[322.95; 333.00]	K
Tboil	322.95	K	KDB
Tboil	331.70	K	NIST
Tboil	325.70	K	NIST
Tboil	325.70	K	NIST
Tboil	327.00 ± 2.00	K	NIST
Tboil	327.00 ± 4.00	K	NIST
Tboil	325.80 ± 0.30	K	NIST
Tboil	326.00 ± 3.00	K	NIST
Tboil	325.70 ± 0.20	K	NIST
Tboil	325.75 ± 0.30	K	NIST
Tboil	330.00 ± 3.00	K	NIST
Tboil	325.75 ± 0.20	K	NIST
Tboil	324.40 ± 0.70	K	NIST
Tboil	333.00 ± 1.38	K	NIST
Tboil	331.00 ± 3.00	K	NIST
Tboil	326.00 ± 2.00	K	NIST
Tboil	332.00 ± 4.00	K	NIST
Tboil	328.00 ± 3.00	K	NIST
Tboil	330.00 ± 5.00	K	NIST
Tboil	331.00 ± 2.00	K	NIST
Tboil	332.00 ± 6.00	K	NIST
Tc	517.30	K	NIST
Tfus	[142.50; 142.63]	K
Tfus	142.63	K	KDB
Tfus	142.61 ± 0.07	K	NIST
Tfus	142.61 ± 0.06	K	NIST
Tfus	142.52 ± 0.20	K	NIST
Tfus	142.50 ± 0.30	K	NIST
Ttriple	[142.63; 142.64]	K
Ttriple	142.63 ± 0.08	K	NIST
Ttriple	142.64 ± 0.06	K	NIST
Ttriple	142.63 ± 0.10	K	NIST
Vc	0.252	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[102.84; 141.49]	J/mol×K	[330.46; 526.42]
Cp,gas	102.84	J/mol×K	330.46	Joback Calculated Property
Cp,gas	109.97	J/mol×K	363.12	Joback Calculated Property
Cp,gas	116.82	J/mol×K	395.78	Joback Calculated Property
Cp,gas	123.38	J/mol×K	428.44	Joback Calculated Property
Cp,gas	129.68	J/mol×K	461.10	Joback Calculated Property
Cp,gas	135.72	J/mol×K	493.76	Joback Calculated Property
Cp,gas	141.49	J/mol×K	526.42	Joback Calculated Property
Cp,liquid	145.35	J/mol×K	298.15	NIST
ΔfusH	[0.05; 5.74]	kJ/mol	[112.50; 142.60]
ΔfusH	0.05	kJ/mol	112.50	NIST
ΔfusH	5.73	kJ/mol	142.60	NIST
ΔfusH	5.74	kJ/mol	142.60	NIST
ΔvapH	[27.91; 31.90]	kJ/mol	[295.00; 325.72]
ΔvapH	31.90	kJ/mol	295.00	NIST
ΔvapH	27.91	kJ/mol	325.70	NIST
ΔvapH	27.91	kJ/mol	325.72	NIST
ΔfusS	[0.46; 40.21]	J/mol×K	[112.50; 142.60]
ΔfusS	0.46	J/mol×K	112.50	NIST
ΔfusS	40.21	J/mol×K	142.60	NIST
ΔvapS	85.69	J/mol×K	325.72	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[240.97; 349.13]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50317e+01
Coefficient B			-3.08550e+03
Coefficient C			-3.16970e+01
Temperature range, min.			240.97
Temperature range, max.			349.13
Pvap	1.33	kPa	240.97	Calculated Property
Pvap	2.97	kPa	252.99	Calculated Property
Pvap	6.09	kPa	265.01	Calculated Property
Pvap	11.64	kPa	277.02	Calculated Property
Pvap	20.94	kPa	289.04	Calculated Property
Pvap	35.76	kPa	301.06	Calculated Property
Pvap	58.33	kPa	313.08	Calculated Property
Pvap	91.40	kPa	325.09	Calculated Property
Pvap	138.25	kPa	337.11	Calculated Property
Pvap	202.66	kPa	349.13	Calculated Property
Pvap	[6.79e-06; 4757.55]	kPa	[142.61; 517.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.86655e+01
Coefficient B			-6.03365e+03
Coefficient C			-9.76729e+00
Coefficient D			9.34946e-06
Temperature range, min.			142.61
Temperature range, max.			517.00
Pvap	6.79e-06	kPa	142.61	Calculated Property
Pvap	8.93e-03	kPa	184.21	Calculated Property
Pvap	0.60	kPa	225.81	Calculated Property
Pvap	8.88	kPa	267.41	Calculated Property
Pvap	56.42	kPa	309.01	Calculated Property
Pvap	215.39	kPa	350.60	Calculated Property
Pvap	596.75	kPa	392.20	Calculated Property
Pvap	1343.94	kPa	433.80	Calculated Property
Pvap	2642.91	kPa	475.40	Calculated Property
Pvap	4757.55	kPa	517.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propanethiol.

Mixtures

• 2-Propanethiol + Water
• Methyldiethanolamine + 2-Propanethiol + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Infinite dilution activity coefficient measurements by inert gas stripping method
• Measurement of Henry s Law constant and infinite dilution activity coefficient of isopropyl mercaptan and isobutyl mercaptan in (methyldiethanolamine (1) + water (2)) with w1 = 0.25 and 0.50 at temperature of (298 to 348) K using inert gas stripping method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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