Chemical Properties of 1,3-Phenylenediamine (CAS 108-45-2)

InChI

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

InChI Key

WZCQRUWWHSTZEM-UHFFFAOYSA-N

Formula

C6H8N2

SMILES

Nc1cccc(N)c1

Molecular Weight¹

108.14

CAS

108-45-2

Other Names

• 1,3-BENZENEDIAMINE
• 1,3-Diaminobenzene
• 3-Aminoaniline
• APCO 2330
• C.I. 76025
• C.I. Developer 11
• Developer 11
• Developer C
• Developer H
• Developer M
• Direct Brown BR
• Direct Brown GG
• M-BENZENEDIAMINE
• Metaphenylenediamine
• NSC 4776
• Phenylenediamine, m
• Phenylenediamine, meta
• UN-1673
• m-Aminoaniline
• m-Diaminobenzene
• m-Fenylendiamin
• m-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).
• 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_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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5580		KDB
PAff	929.90	kJ/mol	NIST
BasG	899.20	kJ/mol	NIST
ΔcH°solid	-3497.00 ± 5.40	kJ/mol	NIST
ΔfG°	235.32	kJ/mol	Joback Calculated Property
ΔfH°gas	125.47	kJ/mol	Joback Calculated Property
ΔfH°solid	-7.90	kJ/mol	NIST
ΔfusH°	15.34	kJ/mol	Joback Calculated Property
ΔsubH°	90.40 ± 0.40	kJ/mol	NIST
ΔvapH°	53.17	kJ/mol	Joback Calculated Property
IE	[7.14; 7.96]	eV
IE	7.14	eV	NIST
IE	7.44	eV	NIST
IE	7.50 ± 0.10	eV	NIST
IE	7.96	eV	NIST
IE	7.74	eV	NIST
IE	7.60	eV	NIST
log10WS	-0.74		Crippen Calculated Property
logPoct/wat	0.851		Crippen Calculated Property
McVol	91.600	ml/mol	McGowan Calculated Property
Pc	4800.00	kPa	KDB
Inp	1303.00		NIST
S°solid,1 bar	[149.49; 154.50]	J/mol×K
S°solid,1 bar	154.50	J/mol×K	NIST
S°solid,1 bar	149.49	J/mol×K	NIST
Tboil	[556.20; 558.20]	K
Tboil	558.20	K	KDB
Tboil	556.20	K	NIST
Tc	815.00	K	KDB
Tfus	[335.00; 337.00]	K
Tfus	336.00	K	KDB
Tfus	337.00	K	NIST
Tfus	335.00 ± 0.40	K	NIST
Ttriple	339.10 ± 0.50	K	NIST
Vc	0.322	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.92; 247.46]	J/mol×K	[513.40; 757.17]
Cp,gas	195.92	J/mol×K	513.40	Joback Calculated Property
Cp,gas	206.18	J/mol×K	554.03	Joback Calculated Property
Cp,gas	215.73	J/mol×K	594.66	Joback Calculated Property
Cp,gas	224.60	J/mol×K	635.29	Joback Calculated Property
Cp,gas	232.82	J/mol×K	675.91	Joback Calculated Property
Cp,gas	240.43	J/mol×K	716.54	Joback Calculated Property
Cp,gas	247.46	J/mol×K	757.17	Joback Calculated Property
Cp,liquid	153.70	J/mol×K	298.00	NIST
Cp,solid	[159.60; 161.08]	J/mol×K	[298.15; 300.00]
Cp,solid	159.60	J/mol×K	298.15	NIST
Cp,solid	161.08	J/mol×K	300.00	NIST
ΔfusH	[15.40; 15.57]	kJ/mol	[335.50; 339.10]
ΔfusH	15.40	kJ/mol	335.50	NIST
ΔfusH	15.40	kJ/mol	335.50	NIST
ΔfusH	15.57	kJ/mol	339.10	NIST
ΔvapH	63.70	kJ/mol	465.50	NIST
ΔfusS	45.92	J/mol×K	339.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[420.06; 587.73]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.65536e+01
Coefficient B			-6.10312e+03
Coefficient C			-4.48490e+01
Temperature range, min.			420.06
Temperature range, max.			587.73
Pvap	1.33	kPa	420.06	Calculated Property
Pvap	2.88	kPa	438.69	Calculated Property
Pvap	5.80	kPa	457.32	Calculated Property
Pvap	10.99	kPa	475.95	Calculated Property
Pvap	19.75	kPa	494.58	Calculated Property
Pvap	33.88	kPa	513.21	Calculated Property
Pvap	55.77	kPa	531.84	Calculated Property
Pvap	88.51	kPa	550.47	Calculated Property
Pvap	135.91	kPa	569.10	Calculated Property
Pvap	202.66	kPa	587.73	Calculated Property
Pvap	[0.01; 5125.71]	kPa	[334.00; 824.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.10587e+01
Coefficient B			-9.88864e+03
Coefficient C			-6.21494e+00
Coefficient D			1.78547e-06
Temperature range, min.			334.00
Temperature range, max.			824.00
Pvap	0.01	kPa	334.00	Calculated Property
Pvap	0.31	kPa	388.44	Calculated Property
Pvap	3.36	kPa	442.89	Calculated Property
Pvap	20.63	kPa	497.33	Calculated Property
Pvap	85.20	kPa	551.78	Calculated Property
Pvap	265.68	kPa	606.22	Calculated Property
Pvap	675.31	kPa	660.67	Calculated Property
Pvap	1474.86	kPa	715.11	Calculated Property
Pvap	2872.46	kPa	769.56	Calculated Property
Pvap	5125.71	kPa	824.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Phenylenediamine.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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