Chemical Properties of Heptane, 1-chloro- (CAS 629-06-1)

InChI

InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3

InChI Key

DZMDPHNGKBEVRE-UHFFFAOYSA-N

Formula

C7H15Cl

SMILES

CCCCCCCCl

Molecular Weight¹

134.65

CAS

629-06-1

Other Names

• 1-chloroheptane
• heptyl chloride
• n-heptyl chloride

• ω : Acentric Factor.
• 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_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_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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	0.4233		Relay (1.0) Calculated Property
ΔfG°	-3.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-224.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.08	kJ/mol	Joback Calculated Property
ΔvapH°	[47.00; 47.90]	kJ/mol
ΔvapH°	47.68	kJ/mol	NIST
ΔvapH°	47.90	kJ/mol	NIST
ΔvapH°	47.00	kJ/mol	NIST
ΔvapH°	47.70 ± 0.10	kJ/mol	NIST
ΔvapH°	47.66 ± 0.10	kJ/mol	NIST
IE	10.15	eV	NIST
log10WS	[-4.00; -3.99]
log10WS	-3.99		Aq. Solubility Prediction
log10WS	-4.00		Estimated Solubility
logPoct/wat	3.196		Crippen Calculated Property
McVol	121.730	ml/mol	McGowan Calculated Property
Pc	2693.00	kPa	Joback Calculated Property
Inp	[934.50; 962.00]
Inp	945.00		NIST
Inp	958.00		NIST
Inp	Outlier 934.50		NIST
Inp	948.30		NIST
Inp	945.00		NIST
Inp	948.00		NIST
Inp	958.00		NIST
Inp	962.00		NIST
Inp	949.00		NIST
Inp	945.00		NIST
Inp	948.00		NIST
Inp	945.00		NIST
Ip	[1135.00; 1155.00]
Ip	1135.00		NIST
Ip	1150.00		NIST
Ip	1142.00		NIST
Ip	1151.00		NIST
Ip	1152.00		NIST
Ip	1155.00		NIST
Ip	1154.00		NIST
Tboil	[431.55; 433.15]	K
Tboil	433.15	K	KDB
Tboil	432.20	K	NIST
Tboil	433.15 ± 0.30	K	NIST
Tboil	431.55 ± 1.00	K	NIST
Tc	614.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Tfus	[203.40; 203.65]	K
Tfus	203.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	203.40	K	Aq. Solubility Prediction
Tfus	203.65 ± 0.40	K	NIST
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[240.95; 266.51]	J/mol×K	[284.15; 353.15]
Cp,liquid	240.95	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	241.75	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	242.67	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	243.40	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	244.29	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	245.23	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	245.40	J/mol×K	298.15	NIST
Cp,liquid	246.05	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	247.03	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	247.61	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	248.53	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	249.54	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	250.65	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	251.60	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	252.20	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	253.36	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	254.42	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	254.76	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	256.19	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	257.57	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	258.06	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	258.84	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	259.88	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	261.01	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	261.55	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	262.90	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	263.26	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	264.30	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	266.04	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	266.51	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	[45.10; 46.90]	kJ/mol	[370.50; 394.00]
ΔvapH	46.90	kJ/mol	370.50	NIST
ΔvapH	45.10	kJ/mol	394.00	NIST
n0	1.42360		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	[784.40; 908.30]	kg/m3	[253.15; 393.15]
ρl	908.30	kg/m3	253.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	900.40	kg/m3	263.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	891.70	kg/m3	273.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	883.40	kg/m3	283.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	874.50	kg/m3	293.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	870.40	kg/m3	298.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	848.20	kg/m3	323.65	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	830.60	kg/m3	343.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	812.60	kg/m3	363.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
ρl	784.40	kg/m3	393.15	Density of Some 1-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.38; 388.74]	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			9.41600e+00
Coefficient B			6.75620e-01
Coefficient C			-3.77400e-04
Coefficient D			8.11000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.38	J/mol×K	273.00	Calculated Property
Cp,gas	204.79	J/mol×K	353.78	Calculated Property
Cp,gas	238.40	J/mol×K	434.56	Calculated Property
Cp,gas	268.46	J/mol×K	515.33	Calculated Property
Cp,gas	295.23	J/mol×K	596.11	Calculated Property
Cp,gas	318.97	J/mol×K	676.89	Calculated Property
Cp,gas	339.94	J/mol×K	757.67	Calculated Property
Cp,gas	358.38	J/mol×K	838.44	Calculated Property
Cp,gas	374.56	J/mol×K	919.22	Calculated Property
Cp,gas	388.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0044290; 0.0002313]	Pa×s	[203.48; 429.80]	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			-1.10263e+01
Coefficient B			1.14088e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			203.48
Temperature range, max.			429.80
η	0.0044290	Pa×s	203.48	Calculated Property
η	0.0023905	Pa×s	228.63	Calculated Property
η	0.0014580	Pa×s	253.78	Calculated Property
η	0.0009721	Pa×s	278.92	Calculated Property
η	0.0006931	Pa×s	304.07	Calculated Property
η	0.0005204	Pa×s	329.21	Calculated Property
η	0.0004070	Pa×s	354.36	Calculated Property
η	0.0003288	Pa×s	379.51	Calculated Property
η	0.0002728	Pa×s	404.65	Calculated Property
η	0.0002313	Pa×s	429.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[326.32; 457.53]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54644e+01
Coefficient B			-4.02446e+03
Coefficient C			-6.11490e+01
Temperature range, min.			326.32
Temperature range, max.			457.53
Pvap	1.33	kPa	326.32	Calculated Property
Pvap	2.94	kPa	340.90	Calculated Property
Pvap	6.00	kPa	355.48	Calculated Property
Pvap	11.43	kPa	370.06	Calculated Property
Pvap	20.56	kPa	384.64	Calculated Property
Pvap	35.17	kPa	399.21	Calculated Property
Pvap	57.52	kPa	413.79	Calculated Property
Pvap	90.49	kPa	428.37	Calculated Property
Pvap	137.52	kPa	442.95	Calculated Property
Pvap	202.64	kPa	457.53	Calculated Property
Pvap	[0.67; 100.27]	kPa	[307.15; 433.15]	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			1.30860e+02
Coefficient B			-1.03354e+04
Coefficient C			-1.72470e+01
Coefficient D			1.23476e-05
Coefficient E			0.00000e+00
Temperature range, min.			307.15
Temperature range, max.			433.15
Pvap	0.67	kPa	307.15	Calculated Property
Pvap	1.50	kPa	321.15	Calculated Property
Pvap	3.08	kPa	335.15	Calculated Property
Pvap	5.89	kPa	349.15	Calculated Property
Pvap	10.59	kPa	363.15	Calculated Property
Pvap	18.03	kPa	377.15	Calculated Property
Pvap	29.29	kPa	391.15	Calculated Property
Pvap	45.67	kPa	405.15	Calculated Property
Pvap	68.73	kPa	419.15	Calculated Property
Pvap	100.27	kPa	433.15	Calculated Property
Pvap	[0.68; 99.98]	kPa	[307.60; 433.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37305e+01
Coefficient B			-3.24679e+03
Coefficient C			-7.75110e+01
Reference			Kemme and Kreps, 1969
Temperature range, min.			307.60
Temperature range, max.			433.30
Pvap	0.68	kPa	307.60	Calculated Property
Pvap	1.53	kPa	321.57	Calculated Property
Pvap	3.15	kPa	335.53	Calculated Property
Pvap	6.01	kPa	349.50	Calculated Property
Pvap	10.77	kPa	363.47	Calculated Property
Pvap	18.27	kPa	377.43	Calculated Property
Pvap	29.57	kPa	391.40	Calculated Property
Pvap	45.94	kPa	405.37	Calculated Property
Pvap	68.86	kPa	419.33	Calculated Property
Pvap	99.98	kPa	433.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.01]	N/m	[204.15; 434.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.51897e-02
Coefficient B			-9.61000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			204.15
Temperature range, max.			434.15
γ	0.04	N/m	204.15	Calculated Property
γ	0.03	N/m	229.71	Calculated Property
γ	0.03	N/m	255.26	Calculated Property
γ	0.03	N/m	280.82	Calculated Property
γ	0.03	N/m	306.37	Calculated Property
γ	0.02	N/m	331.93	Calculated Property
γ	0.02	N/m	357.48	Calculated Property
γ	0.02	N/m	383.04	Calculated Property
γ	0.02	N/m	408.59	Calculated Property
γ	0.01	N/m	434.15	Calculated Property

Similar Compounds

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

Mixtures

• Heptane, 1-chloro- + Acetic acid, butyl ester

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 ChEDL chemicals 1.5.2, from Marsh, K. N.; Abramson, A.; Ambrose, D.; Morton, D. W.; Nikitin, E.; Tsonopoulos, C.; Young, C. L. Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens. J. Chem. Eng. Data 2007, 52, 1509-1538.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• Cheméo Relay (1.0)
• 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
• Does Alkyl Chain Length Really Matter? Structure-Property Relationships in Thermochemistry of Ionic Liquids.
• 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-Chloroalkanes within the Temperature Range from (253.15 to 423.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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