Chemical Properties of Creatinine (CAS 60-27-5)

InChI

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

InChI Key

DDRJAANPRJIHGJ-UHFFFAOYSA-N

Formula

C4H7N3O

SMILES

CN1CC(=O)NC1=N

Molecular Weight¹

113.12

CAS

60-27-5

Other Names

• 1-Methylglycocyamidine
• 1-Methylhydantoin-2-imide
• 2-Imino-1,5-dihydro-1-methyl-4H-imidazol-4-one
• 2-imino-1-methylimidazolidin-4-one
• 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-
• 4H-Imidazol-4-one, 2-imino-1,5-dihydro-1-methyl-

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (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
ω	0.5334		Relay (1.0) Calculated Property
ΔcH°solid	[-2359.80; -2334.53]	kJ/mol
ΔcH°solid	-2334.53 ± 0.86	kJ/mol	NIST
ΔcH°solid	-2336.00 ± 0.42	kJ/mol	NIST
ΔcH°solid	-2359.80	kJ/mol	NIST
ΔfG°	99.42	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-73.82	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-239.93; -238.50]	kJ/mol
ΔfH°solid	-239.93 ± 0.88	kJ/mol	NIST
ΔfH°solid	-238.50 ± 0.50	kJ/mol	NIST
ΔvapH°	80.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-0.30		Relay (1.0) Calculated Property
logPoct/wat	-1.017		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
Pc	5989.21	kPa	Relay (1.0-beta) Calculated Property
S°solid,1 bar	167.40	J/mol×K	NIST
Tboil	547.35	K	Relay (1.0) Calculated Property
Tc	785.52	K	Relay (1.0) Calculated Property
Tfus	495.40	K	Relay (1.0) Calculated Property
Vc	0.301	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Creatinine.

Mixtures

• Creatinine + Water

Sources

• Cheméo Relay (1.0)
• 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
• Crippen Method
• The organisation of water around creatine and creatinine molecules
• McGowan Method
• NIST Webbook

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