Chemical Properties of 1,4-Benzenediamine (CAS 106-50-3)

InChI

InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

InChI Key

CBCKQZAAMUWICA-UHFFFAOYSA-N

Formula

C6H8N2

SMILES

Nc1ccc(N)cc1

Molecular Weight¹

108.14

CAS

106-50-3

Other Names

• 1,4-Phenylenediamine
• 1,4-diaminobenzene
• 4-Aminoaniline
• Aminogen II
• BASF Ursol D
• Benzofur D
• C.I. 76060
• C.I. Developer 13
• C.I. Oxidation Base 10
• Developer 13
• Developer PF
• Durafur Black R
• Fenylenodwuamina
• Fouramine D
• Fourrine 1
• Fourrine D
• Fur Black 41867
• Fur Brown 41866
• Fur Yellow
• Furro D
• Futramine D
• NSC 4777
• Nako H
• Orsin
• Oxidation base 10
• PARA
• PPD
• Paraphenylen-diamine
• Pelagol D
• Pelagol DR
• Pelagol Grey D
• Peltol D
• Phenylenediamine, para
• Renal PF
• Rodol D
• Santoflex IC
• Santoflex LC
• Tertral D
• UN 1673
• USAF EK-394
• Ursol D
• Vulkanox 4020
• Zoba Black D
• benzene, 1,4-diamino-
• p-Aminoaniline
• p-Benzenediamine
• p-Fenylendiamin
• p-diaminobenzene
• p-phenylenediamine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• 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_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_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).
• P_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• γ : Surface Tension (N/m).
• 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).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5386		ChemSep v8.3 pure component data Compiled value
PAff	905.90	kJ/mol	NIST
BasG	874.00	kJ/mol	NIST
ΔcH°solid	[-3511.00; -3507.40]	kJ/mol
ΔcH°solid	-3511.00 ± 3.00	kJ/mol	NIST
ΔcH°solid	-3507.40 ± 0.63	kJ/mol	NIST
ΔcH°solid	-3509.30 ± 0.63	kJ/mol	NIST
μ	1.53	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	210.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	91.20	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°solid	6.30	kJ/mol	NIST
ΔfusH°	15.34	kJ/mol	Joback Calculated Property
ΔsubH°	92.20 ± 0.20	kJ/mol	NIST
ΔvapH°	72.13	kJ/mol	Relay (1.0) Calculated Property
IE	[6.84; 7.61]	eV
IE	6.87 ± 0.05	eV	NIST
IE	6.84	eV	NIST
IE	7.16	eV	NIST
IE	6.89 ± 0.03	eV	NIST
IE	7.00 ± 0.10	eV	NIST
IE	7.58	eV	NIST
IE	7.15	eV	NIST
IE	7.34	eV	NIST
IE	7.61	eV	NIST
IE	7.34	eV	NIST
log10WS	-0.38		Aq. Solubility Prediction
logPoct/wat	0.851		Crippen Calculated Property
McVol	91.600	ml/mol	McGowan Calculated Property
Pc	5180.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	1.39	kPa	ChemSep v8.3 pure component data Compiled value
Inp	212.86		NIST
S°solid,1 bar	149.70	J/mol×K	NIST
Tboil	[540.00; 540.20]	K
Tboil	540.00	K	ChemSep v8.3 pure component data Compiled value
Tboil	540.20	K	NIST
Tc	796.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[412.30; 419.00]	K
Tfus	415.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	Outlier 419.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	412.30 ± 0.50	K	NIST
Tfus	415.70 ± 0.10	K	NIST
Tfus	414.20 ± 0.20	K	NIST
Tfus	414.14 ± 0.30	K	NIST
Tfus	414.35 ± 0.20	K	NIST
Ttriple	413.00	K	ChemSep v8.3 pure component data Compiled value
UQi	3.23		ChemSep v8.3 pure component data Compiled value
URi	4.25		ChemSep v8.3 pure component data Compiled value
Vc	0.377	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2480000		ChemSep v8.3 pure component data Compiled value
Zra	0.25		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	155.64	J/mol×K	300.00	NIST
ΔfusH	[21.70; 24.90]	kJ/mol	[412.30; 416.00]
ΔfusH	21.70	kJ/mol	412.30	NIST
ΔfusH	21.70	kJ/mol	412.30	NIST
ΔfusH	24.90	kJ/mol	416.00	NIST
ΔfusS	59.80	J/mol×K	416.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[123.82; 314.10]	J/mol×K	[273.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.81320e+01
Coefficient B			-4.82330e+02
Coefficient C			5.97424e+00
Coefficient D			-8.53390e-05
Coefficient E			9.04920e-09
Temperature range, min.			273.00
Temperature range, max.			1500.00
Cp,gas	123.82	J/mol×K	273.00	Calculated Property
Cp,gas	175.17	J/mol×K	409.33	Calculated Property
Cp,gas	213.60	J/mol×K	545.67	Calculated Property
Cp,gas	241.78	J/mol×K	682.00	Calculated Property
Cp,gas	262.73	J/mol×K	818.33	Calculated Property
Cp,gas	278.61	J/mol×K	954.67	Calculated Property
Cp,gas	290.85	J/mol×K	1091.00	Calculated Property
Cp,gas	300.42	J/mol×K	1227.33	Calculated Property
Cp,gas	308.02	J/mol×K	1363.67	Calculated Property
Cp,gas	314.10	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[258.53; 297.61]	J/mol×K	[413.00; 588.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.99750e+02
Coefficient B			4.94230e+02
Coefficient C			-1.80326e+00
Coefficient D			1.58170e-02
Coefficient E			-1.08580e-05
Temperature range, min.			413.00
Temperature range, max.			588.00
Cp,liquid	258.53	J/mol×K	413.00	Calculated Property
Cp,liquid	263.12	J/mol×K	432.44	Calculated Property
Cp,liquid	267.83	J/mol×K	451.89	Calculated Property
Cp,liquid	272.59	J/mol×K	471.33	Calculated Property
Cp,liquid	277.32	J/mol×K	490.78	Calculated Property
Cp,liquid	281.93	J/mol×K	510.22	Calculated Property
Cp,liquid	286.36	J/mol×K	529.67	Calculated Property
Cp,liquid	290.50	J/mol×K	549.11	Calculated Property
Cp,liquid	294.28	J/mol×K	568.56	Calculated Property
Cp,liquid	297.61	J/mol×K	588.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013501; 0.0002130]	Pa×s	[413.00; 596.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.98160e+00
Coefficient B			2.29100e+03
Coefficient C			-5.34940e-01
Coefficient D			2.87170e-07
Coefficient E			2.00000e+00
Temperature range, min.			413.00
Temperature range, max.			596.00
η	0.0013501	Pa×s	413.00	Calculated Property
η	0.0010193	Pa×s	433.33	Calculated Property
η	0.0007888	Pa×s	453.67	Calculated Property
η	0.0006238	Pa×s	474.00	Calculated Property
η	0.0005028	Pa×s	494.33	Calculated Property
η	0.0004122	Pa×s	514.67	Calculated Property
η	0.0003430	Pa×s	535.00	Calculated Property
η	0.0002893	Pa×s	555.33	Calculated Property
η	0.0002469	Pa×s	575.67	Calculated Property
η	0.0002130	Pa×s	596.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[66.30; 21.23]	kJ/mol	[413.00; 775.84]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			1.07830e+02
Coefficient B			1.64080e+00
Coefficient C			-3.33920e+00
Coefficient D			3.54610e+00
Coefficient E			-1.41790e+00
Critical temperature, Tc (K)			7.96000e+02
Temperature range, min.			413.00
Temperature range, max.			775.84
ΔvapH	66.30	kJ/mol	413.00	Calculated Property
ΔvapH	63.55	kJ/mol	453.32	Calculated Property
ΔvapH	60.58	kJ/mol	493.63	Calculated Property
ΔvapH	57.33	kJ/mol	533.95	Calculated Property
ΔvapH	53.73	kJ/mol	574.26	Calculated Property
ΔvapH	49.69	kJ/mol	614.58	Calculated Property
ΔvapH	45.07	kJ/mol	654.89	Calculated Property
ΔvapH	39.60	kJ/mol	695.21	Calculated Property
ΔvapH	32.58	kJ/mol	735.52	Calculated Property
ΔvapH	21.23	kJ/mol	775.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[412.47; 570.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53683e+01
Coefficient B			-4.78156e+03
Coefficient C			-9.54010e+01
Temperature range, min.			412.47
Temperature range, max.			570.86
Pvap	1.33	kPa	412.47	Calculated Property
Pvap	2.95	kPa	430.07	Calculated Property
Pvap	6.02	kPa	447.67	Calculated Property
Pvap	11.48	kPa	465.27	Calculated Property
Pvap	20.65	kPa	482.87	Calculated Property
Pvap	35.30	kPa	500.46	Calculated Property
Pvap	57.70	kPa	518.06	Calculated Property
Pvap	90.70	kPa	535.66	Calculated Property
Pvap	137.69	kPa	553.26	Calculated Property
Pvap	202.66	kPa	570.86	Calculated Property
Pvap	[4.34e-04; 5149.23]	kPa	[298.15; 796.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.13829e+02
Coefficient B			-1.30603e+04
Coefficient C			-1.37165e+01
Coefficient D			4.33359e-06
Coefficient E			2.00000e+00
Temperature range, min.			298.15
Temperature range, max.			796.00
Pvap	4.34e-04	kPa	298.15	Calculated Property
Pvap	0.05	kPa	353.47	Calculated Property
Pvap	1.13	kPa	408.78	Calculated Property
Pvap	11.03	kPa	464.10	Calculated Property
Pvap	59.66	kPa	519.42	Calculated Property
Pvap	217.66	kPa	574.73	Calculated Property
Pvap	605.70	kPa	630.05	Calculated Property
Pvap	1394.74	kPa	685.37	Calculated Property
Pvap	2809.65	kPa	740.68	Calculated Property
Pvap	5149.23	kPa	796.00	Calculated Property
Pvap	[1.36; 5154.28]	kPa	[413.00; 796.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.17201e+02
Coefficient B			-1.32852e+04
Coefficient C			-1.41926e+01
Coefficient D			4.47876e-06
Coefficient E			0.00000e+00
Temperature range, min.			413.00
Temperature range, max.			796.00
Pvap	1.36	kPa	413.00	Calculated Property
Pvap	8.06	kPa	455.56	Calculated Property
Pvap	32.88	kPa	498.11	Calculated Property
Pvap	102.18	kPa	540.67	Calculated Property
Pvap	259.44	kPa	583.22	Calculated Property
Pvap	565.94	kPa	625.78	Calculated Property
Pvap	1100.13	kPa	668.33	Calculated Property
Pvap	1958.46	kPa	710.89	Calculated Property
Pvap	3259.71	kPa	753.44	Calculated Property
Pvap	5154.28	kPa	796.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1058.14; 555.96]	kg/m3	[413.00; 775.84]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			8.46464e+01
Coefficient B			2.47980e-01
Coefficient C			7.96000e+02
Coefficient D			2.85730e-01
Temperature range, min.			413.00
Temperature range, max.			775.84
ρl	1058.14	kg/m3	413.00	Calculated Property
ρl	1021.35	kg/m3	453.32	Calculated Property
ρl	982.77	kg/m3	493.63	Calculated Property
ρl	942.01	kg/m3	533.95	Calculated Property
ρl	898.47	kg/m3	574.26	Calculated Property
ρl	851.30	kg/m3	614.58	Calculated Property
ρl	799.07	kg/m3	654.89	Calculated Property
ρl	739.13	kg/m3	695.21	Calculated Property
ρl	665.51	kg/m3	735.52	Calculated Property
ρl	555.96	kg/m3	775.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.00]	N/m	[413.00; 775.84]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-1.23840e-02
Coefficient B			5.21020e+02
Coefficient C			-5.58920e+00
Coefficient D			6.37310e-03
Coefficient E			-7.20970e-06
Temperature range, min.			413.00
Temperature range, max.			775.84
γ	0.04	N/m	413.00	Calculated Property
γ	0.04	N/m	453.32	Calculated Property
γ	0.03	N/m	493.63	Calculated Property
γ	0.03	N/m	533.95	Calculated Property
γ	0.02	N/m	574.26	Calculated Property
γ	0.02	N/m	614.58	Calculated Property
γ	0.01	N/m	654.89	Calculated Property
γ	0.01	N/m	695.21	Calculated Property
γ	0.00	N/m	735.52	Calculated Property
γ	0.00	N/m	775.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.06]	W/m×K	[274.00; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			7.02760e-05
Coefficient B			1.02030e+00
Coefficient C			1.89910e+02
Coefficient D			6.26900e+04
Temperature range, min.			274.00
Temperature range, max.			1000.00
λgas	0.01	W/m×K	274.00	Calculated Property
λgas	0.01	W/m×K	354.67	Calculated Property
λgas	0.02	W/m×K	435.33	Calculated Property
λgas	0.03	W/m×K	516.00	Calculated Property
λgas	0.03	W/m×K	596.67	Calculated Property
λgas	0.04	W/m×K	677.33	Calculated Property
λgas	0.04	W/m×K	758.00	Calculated Property
λgas	0.05	W/m×K	838.67	Calculated Property
λgas	0.06	W/m×K	919.33	Calculated Property
λgas	0.06	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.20; 0.16]	W/m×K	[413.00; 540.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			3.05720e-03
Coefficient B			-2.68600e+02
Coefficient C			3.82440e-01
Coefficient D			-3.65490e-03
Coefficient E			8.21140e-07
Temperature range, min.			413.00
Temperature range, max.			540.00
λliquid	0.20	W/m×K	413.00	Calculated Property
λliquid	0.19	W/m×K	427.11	Calculated Property
λliquid	0.19	W/m×K	441.22	Calculated Property
λliquid	0.19	W/m×K	455.33	Calculated Property
λliquid	0.18	W/m×K	469.44	Calculated Property
λliquid	0.18	W/m×K	483.56	Calculated Property
λliquid	0.17	W/m×K	497.67	Calculated Property
λliquid	0.17	W/m×K	511.78	Calculated Property
λliquid	0.16	W/m×K	525.89	Calculated Property
λliquid	0.16	W/m×K	540.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Benzenediamine.

Sources

• KDB Vapor Pressure Data
• 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)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Heat capacities of aqueous polar aromatic compounds over a wide range of conditions. Part II: dihydroxybenzenes, aminophenols, diaminobenzenes
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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