Chemical Properties of N,N'-Trimethyleneurea (CAS 1852-17-1)

InChI

InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)

InChI Key

NQPJDJVGBDHCAD-UHFFFAOYSA-N

Formula

C4H8N2O

SMILES

OC1=NCCCN1

Molecular Weight¹

100.12

CAS

1852-17-1

Other Names

• 2(1H)-Pyrimidinone, tetrahydro-
• 2(1H)-Tetrahydropyrimidinone
• 2-Ketohexahydropyrimidine
• 2-Pyrimidinol, 3,4,5,6-tetrahydro-
• Hexahydro-2(1H)-pyrimidinone
• Hexahydropyrimidin-2-one
• NSC 21315
• Propyleneurea
• Pyrimidine, hexahydro-2-oxo-
• Tetrahydro-2-pyrimidone
• Urea, 1,3-trimethylene-
• Urea, N,N'-(1,3-propanediyl)-
• perhydropyrimidin-2-one
• tetrahydropyrimidin-2(1H)-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.53	kJ/mol	Joback Calculated Property
ΔsubH°	[89.30; 113.40]	kJ/mol
ΔsubH°	113.40 ± 0.70	kJ/mol	NIST
ΔsubH°	89.30	kJ/mol	NIST
logPoct/wat	-0.106		Crippen Calculated Property
McVol	77.890	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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,solid	[117.20; 224.90]	J/mol×K	[268.15; 470.15]
Cp,solid	117.20	J/mol×K	268.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	118.00	J/mol×K	270.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	120.10	J/mol×K	275.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	122.20	J/mol×K	280.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	124.10	J/mol×K	285.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	126.20	J/mol×K	290.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	128.10	J/mol×K	295.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	129.50	J/mol×K	298.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	130.40	J/mol×K	300.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	132.70	J/mol×K	305.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	135.30	J/mol×K	310.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	137.80	J/mol×K	315.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	140.20	J/mol×K	320.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	142.60	J/mol×K	325.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	145.10	J/mol×K	330.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	147.30	J/mol×K	335.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	150.10	J/mol×K	340.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	152.20	J/mol×K	345.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	155.10	J/mol×K	350.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	157.20	J/mol×K	355.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	159.90	J/mol×K	360.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	163.80	J/mol×K	365.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	166.50	J/mol×K	370.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	169.80	J/mol×K	375.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	172.40	J/mol×K	380.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	175.10	J/mol×K	385.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	177.30	J/mol×K	390.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	180.40	J/mol×K	395.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	183.30	J/mol×K	400.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	186.50	J/mol×K	405.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	189.80	J/mol×K	410.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	193.90	J/mol×K	415.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	197.10	J/mol×K	420.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	200.80	J/mol×K	425.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	202.70	J/mol×K	430.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	204.90	J/mol×K	435.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	207.50	J/mol×K	440.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	210.30	J/mol×K	445.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	213.30	J/mol×K	450.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	215.90	J/mol×K	455.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	219.10	J/mol×K	460.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	222.20	J/mol×K	465.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
Cp,solid	224.90	J/mol×K	470.15	Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[96.07; 274.30]	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			-2.10800e+01
Coefficient B			4.70980e-01
Coefficient C			-1.45000e-04
Coefficient D			-3.06000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	96.07	J/mol×K	273.00	Calculated Property
Cp,gas	126.04	J/mol×K	353.78	Calculated Property
Cp,gas	153.69	J/mol×K	434.56	Calculated Property
Cp,gas	178.94	J/mol×K	515.33	Calculated Property
Cp,gas	201.67	J/mol×K	596.11	Calculated Property
Cp,gas	221.80	J/mol×K	676.89	Calculated Property
Cp,gas	239.22	J/mol×K	757.67	Calculated Property
Cp,gas	253.84	J/mol×K	838.44	Calculated Property
Cp,gas	265.57	J/mol×K	919.22	Calculated Property
Cp,gas	274.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N,N'-Trimethyleneurea.

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
• Structural studies of cyclic ureas: 1. Enthalpies of formation of imidazolidin-2-one and N,N0-trimethyleneurea
• Joback Method
• McGowan Method
• NIST Webbook

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