Chemical Properties of 3-heptanethiol (CAS ---)

InChI

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

InChI Key

CTLFTVHSIFCSNE-UHFFFAOYSA-N

Formula

C7H16S

SMILES

CCCCC(S)CC

Molecular Weight¹

132.27

CAS

---

• 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).
• 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 : 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
ω	0.4077		Relay (1.0) Calculated Property
ΔfG°	35.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-164.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.40	kJ/mol	Joback Calculated Property
ΔvapH°	44.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-3.45		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
I	[1153.20; 1157.60]
I	1157.60		NIST
I	1153.20		NIST
I	1157.60		NIST
Tboil	422.62	K	Relay (1.0) Calculated Property
Tc	616.99	K	Relay (1.0) Calculated Property
Tfus	161.53	K	Relay (1.0) Calculated Property
Vc	0.462	m3/kmol	Relay (1.0) 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	[328.60; 477.01]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43263e+01
Coefficient B			-3.73865e+03
Coefficient C			-6.22880e+01
Temperature range, min.			328.60
Temperature range, max.			477.01
Pvap	1.33	kPa	328.60	Calculated Property
Pvap	3.02	kPa	345.09	Calculated Property
Pvap	6.26	kPa	361.58	Calculated Property
Pvap	12.02	kPa	378.07	Calculated Property
Pvap	21.64	kPa	394.56	Calculated Property
Pvap	36.84	kPa	411.05	Calculated Property
Pvap	59.77	kPa	427.54	Calculated Property
Pvap	93.00	kPa	444.03	Calculated Property
Pvap	139.51	kPa	460.52	Calculated Property
Pvap	202.64	kPa	477.01	Calculated Property

Similar Compounds

Find more compounds similar to 3-heptanethiol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.