Chemical Properties of Octane, 1-chloro- (CAS 111-85-3)

InChI

InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

InChI Key

CNDHHGUSRIZDSL-UHFFFAOYSA-N

Formula

C8H17Cl

SMILES

CCCCCCCCCl

Molecular Weight¹

148.67

CAS

111-85-3

Other Names

• 1-Octyl chloride
• 1-chlorooctane
• Capryl chloride
• n-octyl chloride
• octyl chloride

• 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_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.
• 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.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Pressure Dependent Properties
4. Datasets
5. Correlations
6. Similar Compounds
7. Mixtures
8. Sources

Physical Properties

Property	Value	Unit	Source
ω	0.4683		Relay (1.0) Calculated Property
ΔcH°liquid	-5310.00 ± 1.80	kJ/mol	NIST
ΔfG°	4.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-238.90 ± 1.90	kJ/mol	NIST
ΔfH°liquid	-291.30 ± 1.90	kJ/mol	NIST
ΔfusH°	20.67	kJ/mol	Joback Calculated Property
ΔvapH°	[51.40; 52.42]	kJ/mol
ΔvapH°	52.42	kJ/mol	NIST
ΔvapH°	51.40	kJ/mol	NIST
ΔvapH°	52.40 ± 0.10	kJ/mol	NIST
ΔvapH°	52.42 ± 0.12	kJ/mol	NIST
IE	[9.99; 10.10]	eV
IE	9.99	eV	NIST
IE	10.10 ± 0.05	eV	NIST
log10WS	-4.73		Relay (1.0) Calculated Property
logPoct/wat	3.586		Crippen Calculated Property
McVol	135.820	ml/mol	McGowan Calculated Property
Pc	2443.48	kPa	Joback Calculated Property
Inp	[1043.80; 1066.00]
Inp	1046.00		NIST
Inp	1059.00		NIST
Inp	1064.00		NIST
Inp	1043.80		NIST
Inp	1047.00		NIST
Inp	1051.00		NIST
Inp	1059.00		NIST
Inp	1066.00		NIST
Inp	1051.00		NIST
Inp	1052.00		NIST
Inp	1048.00		NIST
Inp	1051.00		NIST
Inp	1052.00		NIST
Inp	1059.00		NIST
Inp	1066.00		NIST
I	[1232.00; 1262.00]
I	1247.00		NIST
I	Outlier 1232.00		NIST
I	1242.00		NIST
I	1251.00		NIST
I	1257.00		NIST
I	1260.00		NIST
I	1262.00		NIST
I	1257.00		NIST
I	1262.00		NIST
Tboil	[451.00; 456.95]	K
Tboil	456.95	K	KDB
Tboil	455.20	K	NIST
Tboil	456.95 ± 0.30	K	NIST
Tboil	451.00 ± 1.50	K	NIST
Tc	640.32	K	Relay (1.0) Calculated Property
Tfus	228.17	K	Relay (1.0) Calculated Property
Vc	0.534	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[269.76; 298.14]	J/mol×K	[284.15; 353.15]
Cp,liquid	269.76	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	270.79	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	271.83	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	272.66	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	273.66	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	274.53	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	274.70	J/mol×K	298.15	NIST
Cp,liquid	275.61	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	276.52	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	277.29	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	278.37	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	279.28	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	280.50	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	281.58	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	282.47	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	283.79	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	284.92	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	285.45	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	286.81	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	288.43	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	289.95	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	290.13	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	291.34	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	291.91	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	293.56	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	294.16	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	294.82	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	295.79	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	297.21	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	298.14	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
ΔvapH	50.30	kJ/mol	392.00	NIST
n0	1.42820		298.15	Densities, Excess Molar Volumes, Viscosities, and Refractive Indices of Binary Mixtures of n-Butyl Acetate with 1-Chloroalkanes (C4 C8) at 298.15 K
ρl	[786.80; 905.50]	kg/m3	[253.15; 393.15]
ρl	905.50	kg/m3	253.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	897.10	kg/m3	263.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	889.00	kg/m3	273.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	880.60	kg/m3	283.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	872.30	kg/m3	293.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	868.98	kg/m3	298.15	(Vapour + liquid) equilibria and excess molar enthalpies for binary mixtures containing N,N-dialkylamides and 1-chloroalkanes
ρl	868.98	kg/m3	298.15	Excess enthalpies and isothermal (vapour + liquid) equilibria of (1-methyl-2-pyrrolidone + 1-chloroalkane or +,?-dichloroalkane) mixtures
ρl	868.30	kg/m3	298.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	847.40	kg/m3	323.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	830.50	kg/m3	343.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	813.20	kg/m3	363.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	786.80	kg/m3	393.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	351.20	K	2.00	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
288.15	100.00	877.3
288.15	2000.00	878.8
288.15	4000.00	880.2
288.15	6000.00	881.6
288.15	8000.00	883.0
288.15	10000.00	884.4
288.15	11900.00	885.8
288.15	13900.00	887.1
288.15	16000.00	888.4
288.15	18000.00	889.7
288.15	20100.00	891.2
298.15	100.00	868.8
298.15	2000.00	870.2
298.15	4100.00	871.8
298.15	6100.00	873.3
298.15	8100.00	874.8
298.15	10000.00	876.2
298.15	12100.00	877.8
298.15	14200.00	879.3
298.15	16300.00	880.7
298.15	18300.00	882.1
298.15	20200.00	883.4
308.15	100.00	861.4
308.15	2000.00	862.8
308.15	4000.00	864.4
308.15	6000.00	865.9
308.15	7900.00	867.5
308.15	10100.00	869.1
308.15	12000.00	870.5
308.15	14000.00	872.0
308.15	15900.00	873.3
308.15	18000.00	874.8
308.15	20000.00	876.5
318.15	100.00	852.9
318.15	2000.00	854.5
318.15	4000.00	856.2
318.15	6000.00	857.9
318.15	8000.00	859.5
318.15	10000.00	861.2
318.15	12000.00	862.8
318.15	14000.00	864.3
318.15	16000.00	865.8
318.15	18000.00	867.3
318.15	20100.00	868.9
Reference

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
298.15	100.00	868.8
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[188.60; 440.33]	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			8.50700e+00
Coefficient B			7.70620e-01
Coefficient C			-4.31800e-04
Coefficient D			9.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.60	J/mol×K	273.00	Calculated Property
Cp,gas	231.21	J/mol×K	353.78	Calculated Property
Cp,gas	269.48	J/mol×K	434.56	Calculated Property
Cp,gas	303.69	J/mol×K	515.33	Calculated Property
Cp,gas	334.14	J/mol×K	596.11	Calculated Property
Cp,gas	361.13	J/mol×K	676.89	Calculated Property
Cp,gas	384.95	J/mol×K	757.67	Calculated Property
Cp,gas	405.89	J/mol×K	838.44	Calculated Property
Cp,gas	424.25	J/mol×K	919.22	Calculated Property
Cp,gas	440.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0052971; 0.0002914]	Pa×s	[209.84; 413.69]	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			-1.11262e+01
Coefficient B			1.23504e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			209.84
Temperature range, max.			413.69
η	0.0052971	Pa×s	209.84	Calculated Property
η	0.0029855	Pa×s	232.49	Calculated Property
η	0.0018629	Pa×s	255.14	Calculated Property
η	0.0012554	Pa×s	277.79	Calculated Property
η	0.0008979	Pa×s	300.44	Calculated Property
η	0.0006731	Pa×s	323.09	Calculated Property
η	0.0005240	Pa×s	345.74	Calculated Property
η	0.0004207	Pa×s	368.39	Calculated Property
η	0.0003464	Pa×s	391.04	Calculated Property
η	0.0002914	Pa×s	413.69	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[346.30; 476.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60368e+01
Coefficient B			-4.38150e+03
Coefficient C			-6.80900e+01
Temperature range, min.			346.30
Temperature range, max.			476.61
Pvap	1.33	kPa	346.30	Calculated Property
Pvap	2.91	kPa	360.78	Calculated Property
Pvap	5.89	kPa	375.26	Calculated Property
Pvap	11.19	kPa	389.74	Calculated Property
Pvap	20.11	kPa	404.22	Calculated Property
Pvap	34.46	kPa	418.69	Calculated Property
Pvap	56.56	kPa	433.17	Calculated Property
Pvap	89.41	kPa	447.65	Calculated Property
Pvap	136.64	kPa	462.13	Calculated Property
Pvap	202.64	kPa	476.61	Calculated Property
Pvap	[0.75; 102.47]	kPa	[327.15; 457.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.42325e+02
Coefficient B			-1.14740e+04
Coefficient C			-1.87950e+01
Coefficient D			1.20730e-05
Coefficient E			0.00000e+00
Temperature range, min.			327.15
Temperature range, max.			457.15
Pvap	0.75	kPa	327.15	Calculated Property
Pvap	1.65	kPa	341.59	Calculated Property
Pvap	3.34	kPa	356.04	Calculated Property
Pvap	6.32	kPa	370.48	Calculated Property
Pvap	11.22	kPa	384.93	Calculated Property
Pvap	18.93	kPa	399.37	Calculated Property
Pvap	30.49	kPa	413.82	Calculated Property
Pvap	47.21	kPa	428.26	Calculated Property
Pvap	70.61	kPa	442.71	Calculated Property
Pvap	102.47	kPa	457.15	Calculated Property
Pvap	[0.75; 102.21]	kPa	[327.30; 457.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37418e+01
Coefficient B			-3.38441e+03
Coefficient C			-8.59930e+01
Reference			Kemme and Kreps, 1969
Temperature range, min.			327.30
Temperature range, max.			457.30
Pvap	0.75	kPa	327.30	Calculated Property
Pvap	1.66	kPa	341.74	Calculated Property
Pvap	3.37	kPa	356.19	Calculated Property
Pvap	6.37	kPa	370.63	Calculated Property
Pvap	11.31	kPa	385.08	Calculated Property
Pvap	19.05	kPa	399.52	Calculated Property
Pvap	30.65	kPa	413.97	Calculated Property
Pvap	47.37	kPa	428.41	Calculated Property
Pvap	70.67	kPa	442.86	Calculated Property
Pvap	102.21	kPa	457.30	Calculated Property

Similar Compounds

Find more compounds similar to Octane, 1-chloro-.

Mixtures

• Octane, 1-chloro- + 2-Pyrrolidinone, 1-methyl-
• Octane, 1-chloro- + Formamide, N,N-dimethyl-
• Octane, 1-chloro- + N,N-Dimethylacetamide
• Octane, 1-chloro- + Acetic acid, butyl ester
• Octane, 1-chloro- + Octadecane
• Octane, 1-chloro- + Nonadecane
• Octane, 1-chloro- + Eicosane
• Tetracosane + Octane, 1-chloro-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Densities, Excess Molar Volumes, Viscosities, and Refractive Indices of Binary Mixtures of n-Butyl Acetate with 1-Chloroalkanes (C4 C8) at 298.15 K
• (Vapour + liquid) equilibria and excess molar enthalpies for binary mixtures containing N,N-dialkylamides and 1-chloroalkanes
• Excess enthalpies and isothermal (vapour + liquid) equilibria of (1-methyl-2-pyrrolidone + 1-chloroalkane or +,?-dichloroalkane) mixtures
• Does Alkyl Chain Length Really Matter? Structure-Property Relationships in Thermochemistry of Ionic Liquids.
• Solubilities of Some Long-Chain n-Alkanes in Dipropyl Ether, Dibutyl Ether, 1-Chlorobutane, and 1-Chlorooctane as Functions of Temperature
• 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
• Densities and Isothermal Compressibilities at Pressures up to 20 MPa of the Systems N,N-Dimethylformamide or N,N-Dimethylacetamide + 1-Chloroalkane
• Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
• Densities and Isothermal Compressibilities at Pressures up to 20 MPa of the Systems 1-Methyl-2-pyrrolidone + 1-Chloroalkane or + r,u-Dichloroalkane
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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