Chemical Properties of 1-Naphthalenethiol (CAS 529-36-2)

InChI

InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

InChI Key

SEXOVMIIVBKGGM-UHFFFAOYSA-N

Formula

C10H8S

SMILES

Sc1cccc2ccccc12

Molecular Weight¹

160.24

CAS

529-36-2

Other Names

• «alpha»-Naphthyl mercaptan
• «alpha»-Thionaphthol
• 1-Mercaptonaphthalene
• 1-Naphthyl mercaptan
• 1-Thionaphthol
• naphthalene-1-thiol

• 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).
• 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	0.3812		Relay (1.0) Calculated Property
ΔfG°	272.14	kJ/mol	Joback Calculated Property
ΔfH°gas	172.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.37	kJ/mol	Joback Calculated Property
ΔvapH°	67.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.39	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.128		Crippen Calculated Property
McVol	124.890	ml/mol	McGowan Calculated Property
Pc	4146.27	kPa	Joback Calculated Property
I	[2131.00; 2131.00]
I	2131.00		NIST
I	2131.00		NIST
Tboil	554.96	K	Relay (1.0) Calculated Property
Tc	824.14	K	Relay (1.0) Calculated Property
Tfus	321.62	K	Relay (1.0) Calculated Property
Vc	0.433	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[142.70; 348.26]	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			-4.23600e+01
Coefficient B			8.39000e-01
Coefficient C			-6.43480e-04
Coefficient D			1.95100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	142.70	J/mol×K	273.00	Calculated Property
Cp,gas	182.56	J/mol×K	353.78	Calculated Property
Cp,gas	216.73	J/mol×K	434.56	Calculated Property
Cp,gas	245.82	J/mol×K	515.33	Calculated Property
Cp,gas	270.45	J/mol×K	596.11	Calculated Property
Cp,gas	291.23	J/mol×K	676.89	Calculated Property
Cp,gas	308.78	J/mol×K	757.67	Calculated Property
Cp,gas	323.73	J/mol×K	838.44	Calculated Property
Cp,gas	336.68	J/mol×K	919.22	Calculated Property
Cp,gas	348.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Naphthalenethiol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
These property values are available through the Cheméo API. A free account gives you an access key.