Chemical Properties of Heptane, 1-bromo- (CAS 629-04-9)

InChI

InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3

InChI Key

LSXKDWGTSHCFPP-UHFFFAOYSA-N

Formula

C7H15Br

SMILES

CCCCCCCBr

Molecular Weight¹

179.10

CAS

629-04-9

Other Names

• 1-bromoheptane
• heptyl bromide
• n-Heptyl 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	0.5029		Relay (1.0) Calculated Property
ΔcH°liquid	-4679.90 ± 1.60	kJ/mol	NIST
ΔfG°	22.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-170.20 ± 2.20	kJ/mol	NIST
ΔfH°liquid	-218.60 ± 1.60	kJ/mol	NIST
ΔfusH°	19.17	kJ/mol	Joback Calculated Property
ΔvapH°	[50.20; 50.80]	kJ/mol
ΔvapH°	50.61	kJ/mol	NIST
ΔvapH°	50.20	kJ/mol	NIST
ΔvapH°	50.80 ± 0.10	kJ/mol	NIST
ΔvapH°	50.79 ± 0.10	kJ/mol	NIST
ΔvapH°	50.40 ± 0.20	kJ/mol	NIST
ΔvapH°	50.40 ± 0.20	kJ/mol	NIST
IE	9.81	eV	NIST
log10WS	[-4.43; -4.43]
log10WS	-4.43		Aq. Solubility Prediction
log10WS	-4.43		Estimated Solubility
logPoct/wat	3.352		Crippen Calculated Property
McVol	126.990	ml/mol	McGowan Calculated Property
Pc	3015.64	kPa	Joback Calculated Property
Inp	[1018.00; 1067.00]
Inp	1036.00		NIST
Inp	1018.00		NIST
Inp	1042.00		NIST
Inp	1061.00		NIST
Inp	Outlier 1067.00		NIST
Inp	1031.00		NIST
Inp	1040.00		NIST
Inp	1030.00		NIST
Inp	1027.00		NIST
Inp	1027.00		NIST
Inp	1036.00		NIST
I	[1252.00; 1282.00]
I	1268.00		NIST
I	1262.00		NIST
I	1252.00		NIST
I	Outlier 1282.00		NIST
I	1266.00		NIST
I	1262.00		NIST
I	1256.00		NIST
I	1256.00		NIST
Tboil	[451.70; 453.20]	K
Tboil	453.15	K	KDB
Tboil	453.20	K	NIST
Tboil	453.00	K	NIST
Tboil	451.70	K	NIST
Tc	635.30	K	Relay (1.0) Calculated Property
Tfus	[214.40; 217.10]	K
Tfus	215.82	K	Aq. Solubility Prediction
Tfus	214.90 ± 0.40	K	NIST
Tfus	217.10 ± 0.25	K	NIST
Tfus	214.40 ± 0.30	K	NIST
Vc	0.491	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[236.34; 300.22]	J/mol×K	[425.92; 608.42]
Cp,gas	236.34	J/mol×K	425.92	Joback Calculated Property
Cp,gas	248.24	J/mol×K	456.34	Joback Calculated Property
Cp,gas	259.61	J/mol×K	486.75	Joback Calculated Property
Cp,gas	270.47	J/mol×K	517.17	Joback Calculated Property
Cp,gas	280.85	J/mol×K	547.58	Joback Calculated Property
Cp,gas	290.76	J/mol×K	578.00	Joback Calculated Property
Cp,gas	300.22	J/mol×K	608.42	Joback Calculated Property
Cp,liquid	[195.30; 295.35]	J/mol×K	[220.00; 423.15]
Cp,liquid	195.30	J/mol×K	220.00	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
Cp,liquid	197.20	J/mol×K	230.00	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
Cp,liquid	244.73	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	245.56	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	246.44	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	247.28	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	248.12	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	248.93	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	247.90	J/mol×K	298.15	NIST
Cp,liquid	249.39	J/mol×K	298.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	249.70	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	250.38	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	251.24	J/mol×K	303.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	251.56	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	252.33	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	253.07	J/mol×K	308.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	253.19	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	254.14	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	254.91	J/mol×K	313.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	255.00	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	255.97	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	256.75	J/mol×K	318.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	256.84	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	257.85	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	258.58	J/mol×K	323.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	258.76	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	259.71	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	260.43	J/mol×K	328.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	260.68	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	261.61	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	262.27	J/mol×K	333.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	262.50	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	262.97	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	264.10	J/mol×K	338.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	264.64	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	265.49	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	265.94	J/mol×K	343.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	266.52	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	267.46	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	267.77	J/mol×K	348.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	268.47	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	269.51	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	269.61	J/mol×K	353.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	270.03	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	271.46	J/mol×K	358.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	273.29	J/mol×K	363.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	275.13	J/mol×K	368.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	276.98	J/mol×K	373.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	278.80	J/mol×K	378.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	280.65	J/mol×K	383.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	282.47	J/mol×K	388.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	284.32	J/mol×K	393.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	286.16	J/mol×K	398.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	287.99	J/mol×K	403.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	289.83	J/mol×K	408.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	291.68	J/mol×K	413.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	293.51	J/mol×K	418.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
Cp,liquid	295.35	J/mol×K	423.15	Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
η	[0.0003288; 0.0041928]	Pa×s	[228.45; 425.92]
η	0.0041928	Pa×s	228.45	Joback Calculated Property
η	0.0021000	Pa×s	261.36	Joback Calculated Property
η	0.0012278	Pa×s	294.27	Joback Calculated Property
η	0.0007997	Pa×s	327.19	Joback Calculated Property
η	0.0005633	Pa×s	360.10	Joback Calculated Property
η	0.0004208	Pa×s	393.01	Joback Calculated Property
η	0.0003288	Pa×s	425.92	Joback Calculated Property
ΔfusH	[21.76; 21.76]	kJ/mol	[214.40; 214.40]
ΔfusH	21.76	kJ/mol	214.40	NIST
ΔfusH	21.76	kJ/mol	214.40	NIST
ΔvapH	[47.00; 47.50]	kJ/mol	[408.00; 411.00]
ΔvapH	47.50	kJ/mol	408.00	NIST
ΔvapH	47.00	kJ/mol	411.00	NIST
ρl	[1026.60; 1191.00]	kg/m3	[243.15; 393.15]
ρl	1191.00	kg/m3	243.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1169.60	kg/m3	263.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1159.20	kg/m3	273.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1148.70	kg/m3	283.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1132.90	kg/m3	298.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1106.00	kg/m3	323.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1084.50	kg/m3	343.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
ρl	1026.60	kg/m3	393.15	Density of Some 1-Bromoalkanes within the Temperature Range from (243.15 to 423.15) K
csound,fluid	[748.09; 1308.35]	m/s	[243.74; 423.22]
csound,fluid	1308.35	m/s	243.74	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1207.17	m/s	273.33	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1108.66	m/s	303.19	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	1045.07	m/s	323.14	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	952.86	m/s	353.14	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	863.47	m/s	383.17	Speed of Sound, Densities, and Isentropic Compressibilities of Liquid 1-Bromoalkanes at Temperatures from (243.15 to 423.15) K
csound,fluid	748.09	m/s	423.22	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; 202.66]	kPa	[341.64; 480.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.52868e+01
Coefficient B			-4.12208e+03
Coefficient C			-6.68200e+01
Temperature range, min.			341.64
Temperature range, max.			480.05
Pvap	1.33	kPa	341.64	Calculated Property
Pvap	2.95	kPa	357.02	Calculated Property
Pvap	6.03	kPa	372.40	Calculated Property
Pvap	11.52	kPa	387.78	Calculated Property
Pvap	20.72	kPa	403.16	Calculated Property
Pvap	35.40	kPa	418.53	Calculated Property
Pvap	57.85	kPa	433.91	Calculated Property
Pvap	90.86	kPa	449.29	Calculated Property
Pvap	137.82	kPa	464.67	Calculated Property
Pvap	202.66	kPa	480.05	Calculated Property
Pvap	[5.21e-05; 2994.16]	kPa	[217.05; 651.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.18101e+01
Coefficient B			-8.70223e+03
Coefficient C			-9.62699e+00
Coefficient D			4.55484e-06
Temperature range, min.			217.05
Temperature range, max.			651.00
Pvap	5.21e-05	kPa	217.05	Calculated Property
Pvap	0.01	kPa	265.27	Calculated Property
Pvap	0.43	kPa	313.48	Calculated Property
Pvap	5.13	kPa	361.70	Calculated Property
Pvap	30.90	kPa	409.92	Calculated Property
Pvap	119.70	kPa	458.13	Calculated Property
Pvap	344.56	kPa	506.35	Calculated Property
Pvap	807.42	kPa	554.57	Calculated Property
Pvap	1636.99	kPa	602.78	Calculated Property
Pvap	2994.16	kPa	651.00	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Isobaric heat capacity, isothermal compressibility and fluctuational properties of 1- bromoalkanes
• 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
• 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

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