Chemical Properties of Benzenecarbothioamide (CAS 2227-79-4)

InChI

InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

InChI Key

QIOZLISABUUKJY-UHFFFAOYSA-N

Formula

C7H7NS

SMILES

NC(=S)c1ccccc1

Molecular Weight¹

137.20

CAS

2227-79-4

Other Names

• Benzamide, thio-
• Benzothiamide
• Benzothioamide
• Thiobenzamide
• Phenylthioamide
• Tiobenzamide

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid 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°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• Δ_subS : Entropy of sublimation 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-4401.40; -4390.78]	kJ/mol
ΔcH°solid	-4401.40 ± 1.10	kJ/mol	NIST
ΔcH°solid	-4390.78 ± 0.99	kJ/mol	NIST
ΔfG°	303.98	kJ/mol	Joback Calculated Property
ΔfH°gas	[131.00; 147.80]	kJ/mol
ΔfH°gas	147.80 ± 2.70	kJ/mol	NIST
ΔfH°gas	131.00 ± 1.30	kJ/mol	NIST
ΔfH°solid	[33.80; 44.40]	kJ/mol
ΔfH°solid	44.40 ± 1.50	kJ/mol	NIST
ΔfH°solid	33.80 ± 1.10	kJ/mol	NIST
ΔfusH°	17.73	kJ/mol	Joback Calculated Property
ΔsubH°	[97.20; 103.40]	kJ/mol
ΔsubH°	103.40 ± 2.20	kJ/mol	NIST
ΔsubH°	97.20 ± 0.60	kJ/mol	NIST
ΔsubH°	97.20 ± 0.60	kJ/mol	NIST
ΔvapH°	50.82	kJ/mol	Joback Calculated Property
IE	8.80	eV	NIST
log10WS	-2.24		Crippen Calculated Property
logPoct/wat	1.321		Crippen Calculated Property
McVol	107.760	ml/mol	McGowan Calculated Property
Pc	5029.93	kPa	Joback Calculated Property
Tboil	528.81	K	Joback Calculated Property
Tc	785.82	K	Joback Calculated Property
Tfus	312.60	K	Joback Calculated Property
Vc	0.385	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.99; 265.42]	J/mol×K	[528.81; 785.82]
Cp,gas	214.99	J/mol×K	528.81	Joback Calculated Property
Cp,gas	225.57	J/mol×K	571.65	Joback Calculated Property
Cp,gas	235.15	J/mol×K	614.48	Joback Calculated Property
Cp,gas	243.82	J/mol×K	657.32	Joback Calculated Property
Cp,gas	251.69	J/mol×K	700.15	Joback Calculated Property
Cp,gas	258.86	J/mol×K	742.99	Joback Calculated Property
Cp,gas	265.42	J/mol×K	785.82	Joback Calculated Property
Cp,solid	152.80	J/mol×K	298.00	NIST
ΔsubH	[97.20; 103.40]	kJ/mol	[289.00; 298.15]
ΔsubH	103.40 ± 2.20	kJ/mol	289.00	NIST
ΔsubH	97.20	kJ/mol	298.15	NIST
ΔsubS	326.00	J/mol×K	298.15	NIST

Similar Compounds

Find more compounds similar to Benzenecarbothioamide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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