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,solid : Solid phase heat capacity (J/mol×K).
• 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).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5460		Relay (1.0) Calculated Property
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
ΔfG°	235.32	kJ/mol	Joback Calculated Property
ΔfH°gas	98.90	kJ/mol	Relay (1.0) Calculated Property
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	5374.91	kPa	Joback Calculated Property
Inp	212.86		NIST
S°solid,1 bar	149.70	J/mol×K	NIST
Tboil	540.20	K	NIST
Tc	774.26	K	Relay (1.0) Calculated Property
Tfus	[412.30; 415.70]	K
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
Vc	0.302	m3/kmol	Relay (1.0) Calculated Property

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	[118.81; 279.25]	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			-9.19000e+00
Coefficient B			5.59200e-01
Coefficient C			-3.53560e-04
Coefficient D			8.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.81	J/mol×K	273.00	Calculated Property
Cp,gas	148.06	J/mol×K	353.78	Calculated Property
Cp,gas	173.84	J/mol×K	434.56	Calculated Property
Cp,gas	196.42	J/mol×K	515.33	Calculated Property
Cp,gas	216.06	J/mol×K	596.11	Calculated Property
Cp,gas	233.01	J/mol×K	676.89	Calculated Property
Cp,gas	247.55	J/mol×K	757.67	Calculated Property
Cp,gas	259.92	J/mol×K	838.44	Calculated Property
Cp,gas	270.40	J/mol×K	919.22	Calculated Property
Cp,gas	279.25	J/mol×K	1000.00	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	[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

Similar Compounds

Find more compounds similar to 1,4-Benzenediamine.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• 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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