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.

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Physical Properties
Temperature Dependent Properties
Pressure Dependent Properties
Datasets
Correlations
Similar Compounds
Mixtures
Sources

Physical Properties

Property	Value	Unit	Source
ω	0.4683		Relay (1.0) Calculated Property
Δ_cH°_liquid	-5310.00 ± 1.80	kJ/mol	NIST
Δ_fG°	4.55	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-238.90 ± 1.90	kJ/mol	NIST
Δ_fH°_liquid	-291.30 ± 1.90	kJ/mol	NIST
Δ_fusH°	20.67	kJ/mol	Joback Calculated Property
Δ_vapH°	[51.40; 52.42]	kJ/mol
Δ_vapH°	52.42	kJ/mol	NIST
Δ_vapH°	51.40	kJ/mol	NIST
Δ_vapH°	52.40 ± 0.10	kJ/mol	NIST
Δ_vapH°	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
logP_oct/wat	3.586		Crippen Calculated Property
McVol	135.820	ml/mol	McGowan Calculated Property
P_c	2443.48	kPa	Joback Calculated Property
I_np	[1043.80; 1066.00]
I_np	1046.00		NIST
I_np	1059.00		NIST
I_np	1064.00		NIST
I_np	1043.80		NIST
I_np	1047.00		NIST
I_np	1051.00		NIST
I_np	1059.00		NIST
I_np	1066.00		NIST
I_np	1051.00		NIST
I_np	1052.00		NIST
I_np	1048.00		NIST
I_np	1051.00		NIST
I_np	1052.00		NIST
I_np	1059.00		NIST
I_np	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
T_boil	[451.00; 456.95]	K
T_boil	456.95	K	KDB
T_boil	455.20	K	NIST
T_boil	456.95 ± 0.30	K	NIST
T_boil	451.00 ± 1.50	K	NIST
T_c	640.32	K	Relay (1.0) Calculated Property
T_fus	228.17	K	Relay (1.0) Calculated Property
V_c	0.534	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[262.92; 332.32]	J/mol×K	[420.07; 590.99]

C_p,gas	262.92	J/mol×K	420.07	Joback Calculated Property
C_p,gas	275.69	J/mol×K	448.56	Joback Calculated Property
C_p,gas	287.96	J/mol×K	477.04	Joback Calculated Property
C_p,gas	299.74	J/mol×K	505.53	Joback Calculated Property
C_p,gas	311.06	J/mol×K	534.02	Joback Calculated Property
C_p,gas	321.91	J/mol×K	562.50	Joback Calculated Property
C_p,gas	332.32	J/mol×K	590.99	Joback Calculated Property
C_p,liquid	[269.76; 298.14]	J/mol×K	[284.15; 353.15]

C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,liquid	274.70	J/mol×K	298.15	NIST
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
η	[0.0002785; 0.0052971]	Pa×s	[209.84; 420.07]

η	0.0052971	Pa×s	209.84	Joback Calculated Property
η	0.0022819	Pa×s	244.88	Joback Calculated Property
η	0.0012137	Pa×s	279.92	Joback Calculated Property
η	0.0007429	Pa×s	314.96	Joback Calculated Property
η	0.0005017	Pa×s	349.99	Joback Calculated Property
η	0.0003639	Pa×s	385.03	Joback Calculated Property
η	0.0002785	Pa×s	420.07	Joback Calculated Property
Δ_vapH	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
ρ_l	[786.80; 905.50]	kg/m³	[253.15; 393.15]

ρ_l	905.50	kg/m³	253.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	897.10	kg/m³	263.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	889.00	kg/m³	273.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	880.60	kg/m³	283.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	872.30	kg/m³	293.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	868.98	kg/m³	298.15	(Vapour + liquid) equilibria and excess molar enthalpies for binary mixtures containing N,N-dialkylamides and 1-chloroalkanes
ρ_l	868.98	kg/m³	298.15	Excess enthalpies and isothermal (vapour + liquid) equilibria of (1-methyl-2-pyrrolidone + 1-chloroalkane or +,?-dichloroalkane) mixtures
ρ_l	868.30	kg/m³	298.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	847.40	kg/m³	323.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	830.50	kg/m³	343.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	813.20	kg/m³	363.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρ_l	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
T_boilr	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
P_vap	[1.33; 202.64]	kPa	[346.30; 476.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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

P_vap	1.33	kPa	346.30	Calculated Property
P_vap	2.91	kPa	360.78	Calculated Property
P_vap	5.89	kPa	375.26	Calculated Property
P_vap	11.19	kPa	389.74	Calculated Property
P_vap	20.11	kPa	404.22	Calculated Property
P_vap	34.46	kPa	418.69	Calculated Property
P_vap	56.56	kPa	433.17	Calculated Property
P_vap	89.41	kPa	447.65	Calculated Property
P_vap	136.64	kPa	462.13	Calculated Property
P_vap	202.64	kPa	476.61	Calculated Property
P_vap	[0.75; 102.47]	kPa	[327.15; 457.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + Cln(T) + DT^2
Coefficient A			1.42325e+02
Coefficient B			-1.14740e+04
Coefficient C			-1.87950e+01
Coefficient D			1.20730e-05
Temperature range, min.			327.15
Temperature range, max.			457.15

P_vap	0.75	kPa	327.15	Calculated Property
P_vap	1.65	kPa	341.59	Calculated Property
P_vap	3.34	kPa	356.04	Calculated Property
P_vap	6.32	kPa	370.48	Calculated Property
P_vap	11.22	kPa	384.93	Calculated Property
P_vap	18.93	kPa	399.37	Calculated Property
P_vap	30.49	kPa	413.82	Calculated Property
P_vap	47.21	kPa	428.26	Calculated Property
P_vap	70.61	kPa	442.71	Calculated Property
P_vap	102.47	kPa	457.15	Calculated Property

Similar Compounds

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

Mixtures

Sources

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

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