Chemical Properties of 2-Heptanethiol (CAS 1628-00-2)

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

1628-00-2

• 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).
• 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°	35.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-154.61	kJ/mol	Joback Calculated Property
ΔfusH°	14.40	kJ/mol	Joback Calculated Property
ΔvapH°	37.52	kJ/mol	Joback Calculated Property
log10WS	-2.94		Crippen 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; 953.00]
Inp	953.00		NIST
Inp	953.00		NIST
I	[1152.00; 1170.00]
I	1170.00		NIST
I	1152.00		NIST
I	1170.00		NIST
Tboil	421.98	K	Joback Calculated Property
Tc	613.54	K	Joback Calculated Property
Tfus	190.11	K	Joback Calculated Property
Vc	0.475	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[243.65; 314.27]	J/mol×K	[421.98; 613.54]
Cp,gas	243.65	J/mol×K	421.98	Joback Calculated Property
Cp,gas	256.79	J/mol×K	453.91	Joback Calculated Property
Cp,gas	269.35	J/mol×K	485.83	Joback Calculated Property
Cp,gas	281.37	J/mol×K	517.76	Joback Calculated Property
Cp,gas	292.85	J/mol×K	549.69	Joback Calculated Property
Cp,gas	303.81	J/mol×K	581.61	Joback Calculated Property
Cp,gas	314.27	J/mol×K	613.54	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[329.80; 476.56]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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-Heptanethiol.

Sources

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

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