Chemical Properties of Thiourea (CAS 62-56-6)

InChI

InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

InChI Key

UMGDCJDMYOKAJW-UHFFFAOYSA-N

Formula

CH4N2S

SMILES

NC(N)=S

Molecular Weight¹

76.12

CAS

62-56-6

Other Names

• (NH2)2CS
• 2-Thiopseudourea
• 2-Thiourea
• Isothiourea
• NSC 5033
• Pseudothiourea
• Pseudourea, 2-thio-
• Rcra waste number U219
• Sulfourea
• Sulourea
• THU
• Thiocarbonic acid diamide
• Thiomocovina
• Tsizp 34
• UN 2877
• USAF EK-497
• Urea, 2-thio-
• Urea, thio-
• thiocarbamide
• «beta»-Thiopseudourea

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• Δ_subS : Entropy of sublimation at a given temperature (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	893.70	kJ/mol	NIST
BasG	863.90	kJ/mol	NIST
ΔcH°solid	[-1488.00; -1474.40]	kJ/mol
ΔcH°solid	-1478.03 ± 0.45	kJ/mol	NIST
ΔcH°solid	-1474.40 ± 2.10	kJ/mol	NIST
ΔcH°solid	-1488.00 ± 0.80	kJ/mol	NIST
ΔfH°gas	22.90 ± 1.60	kJ/mol	NIST
ΔfH°solid	[-90.00; -89.10]	kJ/mol
ΔfH°solid	-89.10 ± 0.50	kJ/mol	NIST
ΔfH°solid	-90.00	kJ/mol	NIST
ΔfusH°	13.34	kJ/mol	Joback Calculated Property
ΔsubH°	[107.60; 112.00]	kJ/mol
ΔsubH°	112.00 ± 2.00	kJ/mol	NIST
ΔsubH°	111.00 ± 3.00	kJ/mol	NIST
ΔsubH°	107.60	kJ/mol	NIST
ΔsubH°	112.00 ± 1.50	kJ/mol	NIST
ΔsubH°	112.00 ± 1.50	kJ/mol	NIST
IE	[7.90; 8.50]	eV
IE	8.50	eV	NIST
IE	Outlier 7.90	eV	NIST
IE	8.50 ± 0.05	eV	NIST
IE	8.50	eV	NIST
IE	8.41 ± 0.03	eV	NIST
IE	8.41	eV	NIST
log10WS	[0.32; 0.32]
log10WS	0.32		Aq. Solubility Prediction
log10WS	0.32		Estimated Solubility
logPoct/wat	-0.811		Crippen Calculated Property
McVol	56.960	ml/mol	McGowan Calculated Property
S°solid,1 bar	115.80	J/mol×K	NIST
Tfus	[448.05; 453.30]	K
Tfus	450.16	K	Measurement and correlation of solubility of thiourea in two solvent mixtures from T = (283.15 to 313.15) K
Tfus	451.32	K	Aq. Solubility Prediction
Tfus	452.20 ± 0.50	K	NIST
Tfus	448.05 ± 0.20	K	NIST
Tfus	453.30 ± 0.10	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[99.63; 120.03]	J/mol×K	[437.58; 674.80]
Cp,gas	99.63	J/mol×K	437.58	Joback Calculated Property
Cp,gas	104.00	J/mol×K	477.12	Joback Calculated Property
Cp,gas	107.91	J/mol×K	516.65	Joback Calculated Property
Cp,gas	111.42	J/mol×K	556.19	Joback Calculated Property
Cp,gas	114.58	J/mol×K	595.73	Joback Calculated Property
Cp,gas	117.43	J/mol×K	635.26	Joback Calculated Property
Cp,gas	120.03	J/mol×K	674.80	Joback Calculated Property
Cp,solid	[96.90; 96.90]	J/mol×K	[298.15; 298.15]
Cp,solid	96.90	J/mol×K	298.15	NIST
Cp,solid	96.90	J/mol×K	298.15	NIST
ΔfusH	[12.55; 15.64]	kJ/mol	[444.70; 452.20]
ΔfusH	15.64	kJ/mol	444.70	NIST
ΔfusH	12.60	kJ/mol	452.20	NIST
ΔfusH	12.60	kJ/mol	452.20	NIST
ΔfusH	12.55	kJ/mol	452.20	NIST
ΔsubH	[103.90; 112.00]	kJ/mol	[298.15; 408.00]
ΔsubH	112.00	kJ/mol	298.15	NIST
ΔsubH	106.60	kJ/mol	381.50	NIST
ΔsubH	103.90 ± 0.30	kJ/mol	387.00	NIST
ΔsubH	109.00 ± 2.00	kJ/mol	408.00	NIST
ρl	1405.10	kg/m3	298.15	Measurement and Correlation of Densities and Viscosities of Thiourea in Triglycol + Water at Temperatures from (302.85 to 341.45) K
ΔsubS	375.60	J/mol×K	298.15	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[9.58; 8207.86]	kPa	[454.15; 854.00]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54303e+01
Coefficient B			-5.00458e+03
Coefficient C			-7.41600e+01
Temperature range, min.			454.15
Temperature range, max.			854.00
Pvap	9.58	kPa	454.15	Calculated Property
Pvap	38.04	kPa	498.58	Calculated Property
Pvap	116.28	kPa	543.01	Calculated Property
Pvap	292.94	kPa	587.43	Calculated Property
Pvap	636.96	kPa	631.86	Calculated Property
Pvap	1234.98	kPa	676.29	Calculated Property
Pvap	2186.23	kPa	720.72	Calculated Property
Pvap	3596.12	kPa	765.14	Calculated Property
Pvap	5570.03	kPa	809.57	Calculated Property
Pvap	8207.86	kPa	854.00	Calculated Property

Similar Compounds

Find more compounds similar to Thiourea.

Mixtures

• Thiourea + Water
• Ethanol + Thiourea + Methyl Alcohol
• 1-Propanol + Thiourea + Methyl Alcohol
• Thiourea + Methyl Alcohol
• Ethanol + Thiourea
• 1-Propanol + Thiourea
• Ethanol + Thiourea + Water
• Thiourea + Methyl Alcohol + Water
• Thiourea + Triethylene glycol
• Thiourea + Triethylene glycol + Water

Sources

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Measurement and correlation of solubility of thiourea in two solvent mixtures from T = (283.15 to 313.15) K
• Temperature-dependent behavior of enthalpies and heat capacities of solution in water for thiourea and its N,N'-dimethylsubstituted derivative
• Measurement and Correlation of Solubility and Thermodynamic Properties of Vinpocetine in Nine Pure Solvents and (Ethanol + Water) Binary Solvent
• Hydration of Thiourea and Mono-, Di-, and Tetra-N-Alkylthioureas at Infinite Dilution: A Thermodynamic Study at a Temperature of 298.15 K
• Apparent Molar Volumes and Expansibilities of Thiourea, 1,3-Dimethylurea, and 1,3-Dimethylthiourea in Water at Temperatures from T = (278.15 to 318.15) K and Atmospheric Pressure
• Measurement and Correlation for Solubility of 2-Bromopropane and Thiourea in Water
• Measurement and Correlation for Solubility of Thiourea in Triglycol + Water at Temperatures from (292.05 to 357.75) K
• Solubilities and Enthalpies of Solution for Thiourea in Ethanol or Methanol + Water
• Measurement and Correlation of Densities and Viscosities of Thiourea in Triglycol + Water at Temperatures from (302.85 to 341.45) K
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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