Benzene, 1,3-dibromo- (CAS 108-36-1)

InChI

InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H

InChI Key

JSRLURSZEMLAFO-UHFFFAOYSA-N

Formula

C6H4Br2

SMILES

Brc1cccc(Br)c1

Molecular Weight¹

235.91

CAS

108-36-1

Other Names

1,3-dibromobenzene
Benzene, m-dibromo-
m-dibromobenzene

ω : Acentric Factor.
C_p,gas : Ideal gas heat capacity (J/mol×K).
C_p,liquid : Liquid phase heat capacity (J/mol×K).
C_sat : Molar heat capacity at saturation pressure (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°_{(+) ion} : Enthalpy of formation of positive ion at standard conditions (kJ/mol).
Δ_fH_{(+) ion,0K} : Enthalpy of formation of positive ion at 0K (kJ/mol).
Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
Δ_fusH : Enthalpy of fusion at a given temperature (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.
I : Polar retention indices.
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
T_boil : Normal Boiling Point Temperature (K).
T_boilr : Boiling point at reduced pressure (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.

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Physical Properties

Property	Value	Unit	Source
ω	0.3302		Relay (1.0) Calculated Property
Δ_fG°	131.06	kJ/mol	Joback Calculated Property
Δ_fH°_gas	130.11	kJ/mol	Relay (1.0) Calculated Property
Δ_fH°_{(+) ion}	1000.00 ± 10.00	kJ/mol	NIST
Δ_fH_{(+) ion,0K}	1020.00 ± 10.00	kJ/mol	NIST
Δ_fusH°	15.52	kJ/mol	Joback Calculated Property
Δ_vapH°	54.44	kJ/mol	Relay (1.0) Calculated Property
IE	[8.85; 9.10]	eV
IE	9.01 ± 0.05	eV	NIST
IE	9.01 ± 0.02	eV	NIST
IE	8.95 ± 0.02	eV	NIST
IE	Outlier 8.85	eV	NIST
IE	9.07	eV	NIST
IE	9.05 ± 0.03	eV	NIST
IE	9.10	eV	NIST
log₁₀WS	[-3.54; -3.54]
log₁₀WS	-3.54		Aq. Solubility Prediction
log₁₀WS	-3.54		Estimated Solubility
logP_oct/wat	3.212		Crippen Calculated Property
McVol	106.640	ml/mol	McGowan Calculated Property
P_c	5569.17	kPa	Joback Calculated Property
I_np	[1162.20; 1197.00]
I_np	1197.00		NIST
I_np	1162.20		NIST
I_np	1190.00		NIST
I_np	1190.00		NIST
I_np	1197.00		NIST
I_np	1197.00		NIST
I_np	1162.20		NIST
I	[1756.00; 1756.00]
I	1756.00		NIST
I	1756.00		NIST
T_boil	491.20	K	NIST
T_c	716.07	K	Relay (1.0) Calculated Property
T_fus	[266.00; 266.25]	K
T_fus	266.00 ± 1.50	K	NIST
T_fus	266.25 ± 0.50	K	NIST
T_fus	266.25 ± 0.50	K	NIST
V_c	0.375	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[164.02; 202.96]	J/mol×K	[500.86; 757.53]

C_p,gas	164.02	J/mol×K	500.86	Joback Calculated Property
C_p,gas	172.13	J/mol×K	543.64	Joback Calculated Property
C_p,gas	179.51	J/mol×K	586.42	Joback Calculated Property
C_p,gas	186.23	J/mol×K	629.19	Joback Calculated Property
C_p,gas	192.33	J/mol×K	671.97	Joback Calculated Property
C_p,gas	197.89	J/mol×K	714.75	Joback Calculated Property
C_p,gas	202.96	J/mol×K	757.53	Joback Calculated Property
C_p,liquid	[176.01; 192.00]	J/mol×K	[283.15; 353.15]

C_p,liquid	176.01	J/mol×K	283.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	176.40	J/mol×K	285.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	176.71	J/mol×K	287.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	177.04	J/mol×K	289.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	177.38	J/mol×K	291.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	177.72	J/mol×K	293.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	178.08	J/mol×K	295.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	178.44	J/mol×K	297.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	192.00	J/mol×K	298.15	NIST
C_p,liquid	178.81	J/mol×K	299.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	179.19	J/mol×K	301.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	179.58	J/mol×K	303.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	179.97	J/mol×K	305.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	180.37	J/mol×K	307.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	180.78	J/mol×K	309.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	181.19	J/mol×K	311.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	181.60	J/mol×K	313.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	182.01	J/mol×K	315.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	182.43	J/mol×K	317.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	182.85	J/mol×K	319.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	183.28	J/mol×K	321.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	183.70	J/mol×K	323.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.13	J/mol×K	325.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.55	J/mol×K	327.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.98	J/mol×K	329.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	185.40	J/mol×K	331.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	185.83	J/mol×K	333.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	186.25	J/mol×K	335.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	186.67	J/mol×K	337.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	187.08	J/mol×K	339.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	187.49	J/mol×K	341.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	187.90	J/mol×K	343.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	188.30	J/mol×K	345.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	188.70	J/mol×K	347.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	189.09	J/mol×K	349.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	189.47	J/mol×K	351.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	189.85	J/mol×K	353.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_sat	[177.00; 185.00]	J/mol×K	[290.00; 330.00]

C_sat	177.00	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	179.00	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	179.00	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	181.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	183.00	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	185.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
η	[0.0003529; 0.0018711]	Pa×s	[315.92; 500.86]

η	0.0018711	Pa×s	315.92	Joback Calculated Property
η	0.0012523	Pa×s	346.74	Joback Calculated Property
η	0.0008949	Pa×s	377.57	Joback Calculated Property
η	0.0006728	Pa×s	408.39	Joback Calculated Property
η	0.0005265	Pa×s	439.21	Joback Calculated Property
η	0.0004254	Pa×s	470.04	Joback Calculated Property
η	0.0003529	Pa×s	500.86	Joback Calculated Property
Δ_fusH	[13.21; 14.22]	kJ/mol	[266.25; 266.30]
Δ_fusH	14.22	kJ/mol	266.25	NIST
Δ_fusH	14.22	kJ/mol	266.25	NIST
Δ_fusH	13.21	kJ/mol	266.30	NIST
Δ_fusH	13.21	kJ/mol	266.30	NIST
Δ_vapH	[48.30; 55.00]	kJ/mol	[298.15; 458.50]
Δ_vapH	55.00	kJ/mol	298.15	Enthalpies of Vaporization and Sublimation of the Halogen-Substituted Aromatic Hydrocarbons at 298.15 K: Application of Solution Calorimetry Approach
Δ_vapH	48.30	kJ/mol	458.50	NIST
Δ_fusS	[53.40; 53.40]	J/mol×K	[266.25; 266.25]
Δ_fusS	53.40	J/mol×K	266.25	NIST
Δ_fusS	53.40	J/mol×K	266.25	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	339.20	K	0.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.33; 202.67]	kPa	[363.28; 523.09]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43239e+01
Coefficient B			-4.02376e+03
Coefficient C			-7.66160e+01
Temperature range, min.			363.28
Temperature range, max.			523.09

P_vap	1.33	kPa	363.28	Calculated Property
P_vap	3.02	kPa	381.04	Calculated Property
P_vap	6.26	kPa	398.79	Calculated Property
P_vap	12.02	kPa	416.55	Calculated Property
P_vap	21.64	kPa	434.31	Calculated Property
P_vap	36.84	kPa	452.06	Calculated Property
P_vap	59.78	kPa	469.82	Calculated Property
P_vap	93.02	kPa	487.58	Calculated Property
P_vap	139.53	kPa	505.33	Calculated Property
P_vap	202.67	kPa	523.09	Calculated Property
P_vap	[2.39e-03; 4788.21]	kPa	[266.25; 761.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + Cln(T) + DT^2
Coefficient A			9.02731e+01
Coefficient B			-9.55542e+03
Coefficient C			-1.08844e+01
Coefficient D			5.13030e-06
Temperature range, min.			266.25
Temperature range, max.			761.00

P_vap	2.39e-03	kPa	266.25	Calculated Property
P_vap	0.17	kPa	321.22	Calculated Property
P_vap	2.87	kPa	376.19	Calculated Property
P_vap	20.80	kPa	431.17	Calculated Property
P_vap	89.45	kPa	486.14	Calculated Property
P_vap	274.29	kPa	541.11	Calculated Property
P_vap	672.04	kPa	596.08	Calculated Property
P_vap	1415.75	kPa	651.06	Calculated Property
P_vap	2693.55	kPa	706.03	Calculated Property
P_vap	4788.21	kPa	761.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,3-dibromo-.

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Chemical Properties of Benzene, 1,3-dibromo- (CAS 108-36-1)