Chemical Properties of Hexane, 1-bromo- (CAS 111-25-1)

InChI

InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3

InChI Key

MNDIARAMWBIKFW-UHFFFAOYSA-N

Formula

C6H13Br

SMILES

CCCCCCBr

Molecular Weight¹

165.07

CAS

111-25-1

Other Names

• 1-Bromohexane
• 1-Hexyl bromide
• 1-hexylbromide
• Bromohexane
• Hexyl bromide
• N-HEXYL BROMIDE

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid 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).
• 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°_liquid : Liquid 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_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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.4613		Relay (1.0) Calculated Property
ΔcH°liquid	-4024.60 ± 1.60	kJ/mol	NIST
ΔfG°	13.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-150.10 ± 2.10	kJ/mol	NIST
ΔfH°liquid	-194.50 ± 1.60	kJ/mol	NIST
ΔfusH°	16.58	kJ/mol	Joback Calculated Property
ΔvapH°	45.91	kJ/mol	Relay (1.0) Calculated Property
IE	[9.91; 10.06]	eV
IE	9.91	eV	NIST
IE	10.06 ± 0.05	eV	NIST
log10WS	[-3.81; -3.81]
log10WS	-3.81		Aq. Solubility Prediction
log10WS	-3.81		Estimated Solubility
logPoct/wat	2.962		Crippen Calculated Property
McVol	112.900	ml/mol	McGowan Calculated Property
Pc	3360.64	kPa	Joback Calculated Property
Inp	[918.00; 982.00]
Inp	920.60		NIST
Inp	921.40		NIST
Inp	935.00		NIST
Inp	Outlier 982.00		NIST
Inp	918.30		NIST
Inp	918.00		NIST
Inp	942.00		NIST
Inp	960.00		NIST
Inp	948.00		NIST
Inp	951.00		NIST
Inp	964.00		NIST
Inp	940.00		NIST
Inp	927.00		NIST
Inp	938.00		NIST
Inp	926.00		NIST
Inp	923.00		NIST
Inp	923.00		NIST
I	[1147.00; 1187.00]
I	1167.00		NIST
I	1159.00		NIST
I	1147.00		NIST
I	Outlier 1187.00		NIST
I	1160.00		NIST
I	1156.00		NIST
I	1163.00		NIST
I	1163.00		NIST
S°liquid	452.92	J/mol×K	NIST
Tboil	[427.75; 430.00]	K
Tboil	427.75	K	KDB
Tboil	428.50	K	Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
Tboil	429.00 ± 2.00	K	NIST
Tboil	428.50	K	NIST
Tboil	428.00	K	NIST
Tboil	430.00 ± 0.25	K	NIST
Tc	606.41	K	Relay (1.0) Calculated Property
Tfus	[188.10; 188.45]	K
Tfus	188.25	K	Aq. Solubility Prediction
Tfus	188.45 ± 0.60	K	NIST
Tfus	188.10 ± 0.20	K	NIST
Vc	0.429	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.64; 254.97]	J/mol×K	[402.84; 586.57]
Cp,gas	197.64	J/mol×K	402.84	Joback Calculated Property
Cp,gas	208.32	J/mol×K	433.46	Joback Calculated Property
Cp,gas	218.53	J/mol×K	464.08	Joback Calculated Property
Cp,gas	228.28	J/mol×K	494.70	Joback Calculated Property
Cp,gas	237.59	J/mol×K	525.33	Joback Calculated Property
Cp,gas	246.48	J/mol×K	555.95	Joback Calculated Property
Cp,gas	254.97	J/mol×K	586.57	Joback Calculated Property
Cp,liquid	[203.55; 260.17]	J/mol×K	[284.15; 423.15]
Cp,liquid	215.54	J/mol×K	284.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	216.29	J/mol×K	286.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	217.08	J/mol×K	289.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	217.78	J/mol×K	291.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	218.54	J/mol×K	294.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	219.26	J/mol×K	296.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	219.70	J/mol×K	298.15	NIST
Cp,liquid	219.66	J/mol×K	298.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	203.55	J/mol×K	298.80	NIST
Cp,liquid	219.99	J/mol×K	299.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	220.68	J/mol×K	301.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	221.28	J/mol×K	303.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	221.38	J/mol×K	304.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	222.22	J/mol×K	306.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	222.90	J/mol×K	308.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	222.98	J/mol×K	309.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	223.79	J/mol×K	311.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	224.51	J/mol×K	313.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	224.63	J/mol×K	314.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	225.37	J/mol×K	316.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	226.13	J/mol×K	318.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	226.20	J/mol×K	319.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	227.01	J/mol×K	321.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	227.77	J/mol×K	323.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	227.86	J/mol×K	324.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	228.67	J/mol×K	326.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	229.38	J/mol×K	328.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	229.55	J/mol×K	329.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	230.39	J/mol×K	331.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	231.00	J/mol×K	333.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	231.21	J/mol×K	334.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	231.59	J/mol×K	336.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	232.62	J/mol×K	338.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	233.25	J/mol×K	339.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	233.77	J/mol×K	341.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	234.24	J/mol×K	343.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	234.73	J/mol×K	344.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	235.64	J/mol×K	346.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	235.87	J/mol×K	348.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	236.55	J/mol×K	349.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	237.39	J/mol×K	351.65	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	237.49	J/mol×K	353.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	237.85	J/mol×K	353.15	Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
Cp,liquid	239.11	J/mol×K	358.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	240.72	J/mol×K	363.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	242.34	J/mol×K	368.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	243.96	J/mol×K	373.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	245.59	J/mol×K	378.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	247.21	J/mol×K	383.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	248.83	J/mol×K	388.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	250.45	J/mol×K	393.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	252.06	J/mol×K	398.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	253.68	J/mol×K	403.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	255.32	J/mol×K	408.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	256.93	J/mol×K	413.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	258.55	J/mol×K	418.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	260.17	J/mol×K	423.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
η	[0.0003465; 0.0040640]	Pa×s	[217.18; 402.84]
η	0.0040640	Pa×s	217.18	Joback Calculated Property
η	0.0020875	Pa×s	248.12	Joback Calculated Property
η	0.0012430	Pa×s	279.07	Joback Calculated Property
η	0.0008208	Pa×s	310.01	Joback Calculated Property
η	0.0005844	Pa×s	340.95	Joback Calculated Property
η	0.0004403	Pa×s	371.90	Joback Calculated Property
η	0.0003465	Pa×s	402.84	Joback Calculated Property
ΔfusH	[18.05; 18.05]	kJ/mol	[188.10; 188.10]
ΔfusH	18.05	kJ/mol	188.10	NIST
ΔfusH	18.05	kJ/mol	188.10	NIST
ΔfusH	18.05	kJ/mol	188.10	NIST
ΔvapH	43.20	kJ/mol	394.50	NIST
Pvap	101.33	kPa	428.50	Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
n0	1.44640		298.15	Densities, speeds of sound, isentropic compressibilities, refractive indexes, and viscosities of tetrahydrofuran with haloalkane or alkyl ethanoate at T = 303.15 K
ρl	[1040.90; 1218.00]	kg/m3	[253.15; 403.15]
ρl	1218.00	kg/m3	253.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1195.30	kg/m3	273.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1183.80	kg/m3	283.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1166.80	kg/m3	298.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1137.30	kg/m3	323.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1113.70	kg/m3	343.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1090.80	kg/m3	363.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1066.10	kg/m3	383.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1040.90	kg/m3	403.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ΔfusS	[95.98; 95.98]	J/mol×K	[188.10; 188.10]
ΔfusS	95.98	J/mol×K	188.10	NIST
ΔfusS	95.98	J/mol×K	188.10	NIST
csound,fluid	[709.98; 1273.76]	m/s	[243.60; 423.23]
csound,fluid	1273.76	m/s	243.60	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1172.85	m/s	273.31	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1073.63	m/s	303.20	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1009.29	m/s	323.20	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	916.03	m/s	353.16	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	826.35	m/s	383.19	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	767.47	m/s	403.25	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	709.98	m/s	423.23	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[322.76; 454.54]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53188e+01
Coefficient B			-3.94571e+03
Coefficient C			-6.02590e+01
Temperature range, min.			322.76
Temperature range, max.			454.54
Pvap	1.33	kPa	322.76	Calculated Property
Pvap	2.95	kPa	337.40	Calculated Property
Pvap	6.03	kPa	352.04	Calculated Property
Pvap	11.50	kPa	366.69	Calculated Property
Pvap	20.69	kPa	381.33	Calculated Property
Pvap	35.36	kPa	395.97	Calculated Property
Pvap	57.79	kPa	410.61	Calculated Property
Pvap	90.79	kPa	425.26	Calculated Property
Pvap	137.76	kPa	439.90	Calculated Property
Pvap	202.65	kPa	454.54	Calculated Property
Pvap	[3.54; 198.01]	kPa	[333.15; 456.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.28810e+01
Coefficient B			-8.58497e+03
Coefficient C			-1.14706e+01
Coefficient D			7.01862e-06
Temperature range, min.			333.15
Temperature range, max.			456.15
Pvap	3.54	kPa	333.15	Calculated Property
Pvap	6.57	kPa	346.82	Calculated Property
Pvap	11.53	kPa	360.48	Calculated Property
Pvap	19.27	kPa	374.15	Calculated Property
Pvap	30.84	kPa	387.82	Calculated Property
Pvap	47.51	kPa	401.48	Calculated Property
Pvap	70.75	kPa	415.15	Calculated Property
Pvap	102.28	kPa	428.82	Calculated Property
Pvap	143.99	kPa	442.48	Calculated Property
Pvap	198.01	kPa	456.15	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 1-bromo-.

Mixtures

• Hexane, 1-bromo- + Acetone
• Hexane, 1-bromo- + Tetrahydrofuran

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
• Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
• Densities, speeds of sound, isentropic compressibilities, refractive indexes, and viscosities of tetrahydrofuran with haloalkane or alkyl ethanoate at T = 303.15 K
• Heat Capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284.15 K to 353.15 K. A group additivity and molecular connectivity analysis
• Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
• Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.