Chemical Properties of N,N'-Di-n-butylurea

InChI

InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

InChI Key

AQSQFWLMFCKKMG-UHFFFAOYSA-N

Formula

C9H20N2O

SMILES

CCCCNC(=O)NCCCC

Molecular Weight¹

172.27

Other Names

• 1,3-Dibutylurea
• N,N'-Dibutylurea
• Urea, N,N'-dibutyl-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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 a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization 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_c : Critical Pressure (kPa).
• Δ_fusS : Entropy of fusion 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6827		Relay (1.0) Calculated Property
ΔfH°gas	-379.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.86	kJ/mol	Joback Calculated Property
ΔvapH°	76.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	1.886		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2517.59	kPa	Joback Calculated Property
Tboil	522.78	K	Relay (1.0) Calculated Property
Tc	727.86	K	Relay (1.0) Calculated Property
Tfus	[345.15; 346.90]	K
Tfus	345.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	346.90 ± 0.30	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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
ΔfusH	[11.10; 14.87]	kJ/mol	[311.50; 349.60]
ΔfusH	11.10	kJ/mol	311.50	NIST
ΔfusH	14.87	kJ/mol	346.90	NIST
ΔfusH	14.87	kJ/mol	346.90	NIST
ΔfusH	14.87	kJ/mol	349.60	NIST
ΔsubH	[90.00; 91.90]	kJ/mol	[347.50; 350.00]
ΔsubH	91.90 ± 0.90	kJ/mol	347.50	NIST
ΔsubH	91.90 ± 0.90	kJ/mol	347.50	NIST
ΔsubH	90.00 ± 1.00	kJ/mol	350.00	NIST
ΔvapH	101.10 ± 1.60	kJ/mol	396.00	NIST
ΔfusS	[35.63; 42.87]	J/mol×K	[311.50; 346.90]
ΔfusS	35.63	J/mol×K	311.50	NIST
ΔfusS	42.80	J/mol×K	346.90	NIST
ΔfusS	42.87	J/mol×K	346.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[229.70; 546.45]	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			-3.54000e-01
Coefficient B			9.83240e-01
Coefficient C			-5.44300e-04
Coefficient D			1.07860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.70	J/mol×K	273.00	Calculated Property
Cp,gas	284.15	J/mol×K	353.78	Calculated Property
Cp,gas	332.98	J/mol×K	434.56	Calculated Property
Cp,gas	376.55	J/mol×K	515.33	Calculated Property
Cp,gas	415.20	J/mol×K	596.11	Calculated Property
Cp,gas	449.25	J/mol×K	676.89	Calculated Property
Cp,gas	479.07	J/mol×K	757.67	Calculated Property
Cp,gas	504.98	J/mol×K	838.44	Calculated Property
Cp,gas	527.32	J/mol×K	919.22	Calculated Property
Cp,gas	546.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N,N'-Di-n-butylurea.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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