Chemical Properties of 2-Heptylthiol (CAS 628-00-2)

InChI

InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

InChI Key

DAZNOIJJVKASGS-UHFFFAOYSA-N

Formula

C7H16S

SMILES

CCCCCC(C)S

Molecular Weight¹

132.27

CAS

628-00-2

Other Names

• Sec-heptyl Mercaptan
• heptane-2-thiol
• 2-Heptanethiol

• ω : Acentric Factor.
• 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).
• 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_p : 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).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4219		Relay (1.0) Calculated Property
ΔfG°	35.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-171.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.40	kJ/mol	Joback Calculated Property
ΔvapH°	45.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-3.53		Relay (1.0) Calculated Property
logPoct/wat	2.885		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[953.00; 983.00]
Inp	953.00		NIST
Inp	983.00		NIST
Inp	953.00		NIST
Ip	[1152.00; 1197.00]
Ip	1170.00		NIST
Ip	1152.00		NIST
Ip	1165.50		NIST
Ip	1160.00		NIST
Ip	1197.00		NIST
Ip	1197.00		NIST
Ip	1170.00		NIST
Tboil	437.00 ± 3.00	K	NIST
Tc	619.10	K	Relay (1.0) Calculated Property
Tfus	132.20 ± 0.30	K	NIST
Vc	0.470	m3/kmol	Relay (1.0) Calculated Property
VCOSTALD	0.49	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.39		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zra	0.26		Hankinson and Thomson (1979), COSTALD parameters Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[44.10; 47.20]	kJ/mol	[390.00; 407.00]
ΔvapH	44.10	kJ/mol	390.00	NIST
ΔvapH	44.20	kJ/mol	392.00	NIST
ΔvapH	47.20	kJ/mol	407.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.45; 406.37]	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			9.73400e+00
Coefficient B			7.02040e-01
Coefficient C			-3.82600e-04
Coefficient D			7.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.45	J/mol×K	273.00	Calculated Property
Cp,gas	213.63	J/mol×K	353.78	Calculated Property
Cp,gas	248.89	J/mol×K	434.56	Calculated Property
Cp,gas	280.48	J/mol×K	515.33	Calculated Property
Cp,gas	308.62	J/mol×K	596.11	Calculated Property
Cp,gas	333.58	J/mol×K	676.89	Calculated Property
Cp,gas	355.59	J/mol×K	757.67	Calculated Property
Cp,gas	374.89	J/mol×K	838.44	Calculated Property
Cp,gas	391.74	J/mol×K	919.22	Calculated Property
Cp,gas	406.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[329.80; 476.56]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44593e+01
Coefficient B			-3.78714e+03
Coefficient C			-6.25660e+01
Temperature range, min.			329.80
Temperature range, max.			476.56
Pvap	1.33	kPa	329.80	Calculated Property
Pvap	3.01	kPa	346.11	Calculated Property
Pvap	6.23	kPa	362.41	Calculated Property
Pvap	11.95	kPa	378.72	Calculated Property
Pvap	21.50	kPa	395.03	Calculated Property
Pvap	36.62	kPa	411.33	Calculated Property
Pvap	59.48	kPa	427.64	Calculated Property
Pvap	92.68	kPa	443.95	Calculated Property
Pvap	139.26	kPa	460.25	Calculated Property
Pvap	202.64	kPa	476.56	Calculated Property

Similar Compounds

Find more compounds similar to 2-Heptylthiol.

Sources

• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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