Urea, N,N'-diethyl- (CAS 623-76-7)

InChI

InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

InChI Key

ZWAVGZYKJNOTPX-UHFFFAOYSA-N

Formula

C5H12N2O

SMILES

CCNC(=O)NCC

Molecular Weight¹

116.16

CAS

623-76-7

Other Names

1,3-diethylurea
N,N'-diethylurea
sym-Diethylurea
sym-N,N'-Diethylurea
urea, 1,3-diethyl-

Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
C_p,gas : Ideal gas 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).
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_sub : Sublimation pressure (kPa).
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
T_boil : Normal Boiling Point Temperature (K).
T_fus : Normal melting (fusion) point (K).
T_triple : Triple Point Temperature (K).
¹: Molecular weight from the IUPAC atomic weights tables.

Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Please note that you need to enable javascript to get access to all the properties. Here is how to do it for Internet Explorer and for Firefox.

Physical Properties

Property	Value	Unit	Source
Δ_cH°_solid	-3302.80 ± 1.70	kJ/mol	NIST
Δ_fH°_gas	-282.90 ± 2.10	kJ/mol	NIST
Δ_fH°_solid	-379.80 ± 1.80	kJ/mol	NIST
Δ_fusH°	20.50	kJ/mol	Joback Calculated Property
Δ_subH°	95.40 ± 0.30	kJ/mol	NIST
Δ_vapH°	67.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.62	eV	Relay (1.0) Calculated Property
log₁₀WS	-0.32		Relay (1.0) Calculated Property
logP_oct/wat	0.325		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
T_boil	536.20	K	NIST
T_fus	383.40 ± 0.50	K	NIST
T_triple	[385.00; 385.00]	K
T_triple	385.00 ± 0.00	K	NIST
T_triple	385.00 ± 0.00	K	NIST

Cheméo can also estimate 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
Δ_fusH	[12.46; 12.46]	kJ/mol	[383.40; 383.40]
Δ_fusH	12.46	kJ/mol	383.40	NIST
Δ_fusH	12.46	kJ/mol	383.40	NIST
Δ_fusH	12.46	kJ/mol	383.40	NIST
Δ_subH	[91.80; 96.90]	kJ/mol	[350.00; 354.00]

Δ_subH	95.60 ± 0.60	kJ/mol	350.00	NIST
Δ_subH	96.80 ± 0.90	kJ/mol	350.00	NIST
Δ_subH	91.80 ± 0.90	kJ/mol	353.50	NIST
Δ_subH	92.30 ± 0.90	kJ/mol	353.50	NIST
Δ_subH	96.90 ± 0.90	kJ/mol	354.00	NIST
Δ_subH	96.90 ± 0.90	kJ/mol	354.00	NIST
P_sub	[2.05e-03; 0.04]	kPa	[343.10; 379.20]

P_sub	2.05e-03	kPa	343.10	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	2.70e-03	kPa	346.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	3.53e-03	kPa	349.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	4.76e-03	kPa	352.30	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	6.17e-03	kPa	355.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	7.83e-03	kPa	358.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	8.50e-03	kPa	359.60	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.01	kPa	361.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.01	kPa	364.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.01	kPa	365.70	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.02	kPa	367.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.02	kPa	370.10	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.03	kPa	373.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.03	kPa	374.60	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.03	kPa	376.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
P_sub	0.04	kPa	379.20	Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
Δ_fusS	32.50	J/mol×K	383.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[144.84; 340.08]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is C_p,gas in J/mol×K, T in K
Coefficient A			3.28200e+00
Coefficient B			6.03240e-01
Coefficient C			-3.26700e-04
Coefficient D			6.02600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00

C_p,gas	144.84	J/mol×K	273.00	Calculated Property
C_p,gas	178.47	J/mol×K	353.78	Calculated Property
C_p,gas	208.67	J/mol×K	434.56	Calculated Property
C_p,gas	235.64	J/mol×K	515.33	Calculated Property
C_p,gas	259.55	J/mol×K	596.11	Calculated Property
C_p,gas	280.61	J/mol×K	676.89	Calculated Property
C_p,gas	299.00	J/mol×K	757.67	Calculated Property
C_p,gas	314.92	J/mol×K	838.44	Calculated Property
C_p,gas	328.55	J/mol×K	919.22	Calculated Property
C_p,gas	340.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Urea, 1-(2-chloroethyl)-3-(cyanomethyl)-.

Urea, 1-(2-chloroethyl)-3-(2,2,2-trifluoroethyl)-.

Find more compounds similar to Urea, N,N'-diethyl-.

Mixtures

Urea, N,N'-diethyl- + 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
Densimetric and ultrasonic characterization of urea and its derivatives in water
Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea
Hydrophobic-Hydrophilic Solvation of Variously Substituted N-Alkylureas in Aqueous Solution: A Calorimetric Study at a Temperature of 298.15 K
Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.