Chemical Properties of Uracil, 1-methyl- (CAS 615-77-0)

InChI

InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)

InChI Key

XBCXJKGHPABGSD-UHFFFAOYSA-N

Formula

C5H6N2O2

SMILES

Cn1ccc(=O)[nH]c1=O

Molecular Weight¹

126.11

CAS

615-77-0

Other Names

• 1-Methyluracil
• 2,4(1H,3H)-Pyrimidinedione, 1-methyl-

• Δ_fH°_gas : Enthalpy of formation 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-274.08	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.00 ± 0.10	eV	NIST
log10WS	[-0.81; -0.80]
log10WS	-0.80		Aq. Solubility Prediction
log10WS	-0.81		Estimated Solubility
logPoct/wat	-1.408		Crippen Calculated Property
McVol	89.250	ml/mol	McGowan Calculated Property
Tfus	448.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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
ΔsubH	[105.00; 121.70]	kJ/mol	[385.50; 457.50]
ΔsubH	121.70 ± 4.00	kJ/mol	385.50	NIST
ΔsubH	112.50 ± 2.60	kJ/mol	398.00	NIST
ΔsubH	105.00 ± 8.00	kJ/mol	457.50	NIST

Similar Compounds

Find more compounds similar to Uracil, 1-methyl-.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
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