Chemical Properties of 2,3-DICHLOROPHENOL

InChI

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H

InChI Key

UMPSXRYVXUPCOS-UHFFFAOYSA-N

Formula

C6H4Cl2O

SMILES

Oc1cccc(Cl)c1Cl

Molecular Weight¹

163.00

Other Names

• phenol, 2,3-dichloro-

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4941		Relay (1.0) Calculated Property
ΔcH°solid	-2756.88	kJ/mol	NIST
ΔfG°	-76.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-151.60 ± 2.50	kJ/mol	NIST
ΔfH°solid	-223.30 ± 1.10	kJ/mol	NIST
ΔfusH°	19.13	kJ/mol	Joback Calculated Property
ΔsubH°	[71.70; 76.90]	kJ/mol
ΔsubH°	76.90 ± 0.40	kJ/mol	NIST
ΔsubH°	71.70 ± 2.20	kJ/mol	NIST
ΔsubH°	71.70 ± 2.20	kJ/mol	NIST
ΔvapH°	57.30 ± 0.20	kJ/mol	NIST
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	[-1.30; -1.30]
log10WS	-1.30		Aq. Solubility Prediction
log10WS	-1.30		Estimated Solubility
logPoct/wat	2.699		Crippen Calculated Property
McVol	101.990	ml/mol	McGowan Calculated Property
Pc	5080.25	kPa	Joback Calculated Property
Inp	[1144.00; 1200.00]
Inp	1180.00		NIST
Inp	1169.00		NIST
Inp	1180.00		NIST
Inp	1188.00		NIST
Inp	1173.00		NIST
Inp	1155.00		NIST
Inp	1165.00		NIST
Inp	1193.50		NIST
Inp	Outlier 1144.00		NIST
Inp	1200.00		NIST
Inp	1200.00		NIST
Inp	1193.50		NIST
Inp	1200.00		NIST
Ip	[2107.00; 2160.00]
Ip	2160.00		NIST
Ip	2160.00		NIST
Ip	2143.00		NIST
Ip	2152.00		NIST
Ip	2131.00		NIST
Ip	2107.00		NIST
Ip	2117.00		NIST
Tboil	479.20	K	NIST
Tc	790.45	K	Relay (1.0) Calculated Property
Tfus	[330.00; 331.15]	K
Tfus	331.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	330.82	K	Aq. Solubility Prediction
Tfus	330.00 ± 0.20	K	NIST
Vc	0.346	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[21.36; 21.36]	kJ/mol	[330.00; 330.00]
ΔfusH	21.36	kJ/mol	330.00	NIST
ΔfusH	21.36	kJ/mol	330.00	NIST
ΔfusH	21.36	kJ/mol	330.00	NIST
Psub	[7.80e-03; 0.18]	kPa	[294.30; 327.30]
Psub	7.80e-03	kPa	294.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	297.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	300.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	303.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	306.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.04	kPa	309.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.05	kPa	312.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.06	kPa	315.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.08	kPa	318.10	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.11	kPa	321.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.14	kPa	324.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.18	kPa	327.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
ΔfusS	64.74	J/mol×K	330.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[121.76; 246.27]	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			-5.31000e+00
Coefficient B			6.03600e-01
Coefficient C			-5.63920e-04
Coefficient D			2.11900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	121.76	J/mol×K	273.00	Calculated Property
Cp,gas	147.03	J/mol×K	353.78	Calculated Property
Cp,gas	167.89	J/mol×K	434.56	Calculated Property
Cp,gas	184.99	J/mol×K	515.33	Calculated Property
Cp,gas	199.00	J/mol×K	596.11	Calculated Property
Cp,gas	210.60	J/mol×K	676.89	Calculated Property
Cp,gas	220.46	J/mol×K	757.67	Calculated Property
Cp,gas	229.24	J/mol×K	838.44	Calculated Property
Cp,gas	237.62	J/mol×K	919.22	Calculated Property
Cp,gas	246.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055658; 0.0000721]	Pa×s	[330.66; 539.51]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.64202e+01
Coefficient B			3.71298e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			330.66
Temperature range, max.			539.51
η	0.0055658	Pa×s	330.66	Calculated Property
η	0.0026651	Pa×s	353.86	Calculated Property
η	0.0013973	Pa×s	377.07	Calculated Property
η	0.0007895	Pa×s	400.27	Calculated Property
η	0.0004749	Pa×s	423.48	Calculated Property
η	0.0003011	Pa×s	446.68	Calculated Property
η	0.0001998	Pa×s	469.89	Calculated Property
η	0.0001377	Pa×s	493.10	Calculated Property
η	0.0000982	Pa×s	516.30	Calculated Property
η	0.0000721	Pa×s	539.51	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-DICHLOROPHENOL.

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
• Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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