Chemical Properties of 1,7-HEPTANEDIOL (CAS 629-30-1)

InChI

InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2

InChI Key

SXCBDZAEHILGLM-UHFFFAOYSA-N

Formula

C7H16O2

SMILES

OCCCCCCCO

Molecular Weight¹

132.20

CAS

629-30-1

Other Names

• .alpha.,.omega.-heptanediol
• .omega.-heptanediol
• 1,7-dihydroxyheptane
• Heptamethylene glycol
• Heptane-1,7-diol
• «alpha»,«omega»-Heptanediol
• «omega»-Heptanediol

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8222		Relay (1.0) Calculated Property
ΔcH°liquid	-4467.00 ± 9.30	kJ/mol	NIST
ΔfG°	-265.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.60 ± 9.30	kJ/mol	NIST
ΔfH°liquid	-574.20 ± 9.30	kJ/mol	NIST
ΔfusH°	22.06	kJ/mol	Joback Calculated Property
ΔvapH°	[96.20; 96.60]	kJ/mol
ΔvapH°	96.50 ± 3.20	kJ/mol	NIST
ΔvapH°	96.60 ± 0.60	kJ/mol	NIST
ΔvapH°	96.60	kJ/mol	NIST
ΔvapH°	96.20 ± 1.20	kJ/mol	NIST
ΔvapH°	96.60 ± 0.60	kJ/mol	NIST
ΔvapH°	96.60	kJ/mol	NIST
ΔvapH°	96.20 ± 1.20	kJ/mol	NIST
IE	9.77	eV	Relay (1.0) Calculated Property
log10WS	-1.37		Relay (1.0) Calculated Property
logPoct/wat	0.922		Crippen Calculated Property
McVol	121.230	ml/mol	McGowan Calculated Property
Pc	3435.91	kPa	Joback Calculated Property
Inp	[1201.00; 1201.00]
Inp	1201.00		NIST
Inp	1201.00		NIST
Tboil	[532.20; 535.20]	K
Tboil	532.20	K	NIST
Tboil	535.20	K	NIST
Tc	749.36	K	Relay (1.0) Calculated Property
Tfus	[290.50; 337.15]	K
Tfus	290.50	K	Thermodynamics of fusion and sublimation for a homologous series of eleven alkane-.alpha.,.omega.-diols HO-(CH2)n-OH: Structure-related odd even effect
Tfus	293.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	337.15 ± 2.00	K	NIST
Tfus	293.15 ± 4.00	K	NIST
Ttriple	[295.00; 295.00]	K
Ttriple	295.00 ± 0.20	K	NIST
Ttriple	295.00 ± 0.20	K	NIST
Vc	0.457	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[292.06; 354.42]	J/mol×K	[293.15; 353.15]
Cp,liquid	292.06	J/mol×K	293.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	293.40	J/mol×K	294.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	294.75	J/mol×K	296.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	296.11	J/mol×K	297.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	297.48	J/mol×K	299.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	298.87	J/mol×K	300.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	300.26	J/mol×K	302.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	301.67	J/mol×K	303.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	303.09	J/mol×K	305.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	304.51	J/mol×K	306.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	305.95	J/mol×K	308.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	307.41	J/mol×K	309.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	308.87	J/mol×K	311.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	310.34	J/mol×K	312.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	311.83	J/mol×K	314.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	313.33	J/mol×K	315.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	314.83	J/mol×K	317.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	316.35	J/mol×K	318.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	317.88	J/mol×K	320.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	319.43	J/mol×K	321.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	320.98	J/mol×K	323.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	322.54	J/mol×K	324.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	324.12	J/mol×K	326.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	325.71	J/mol×K	327.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	327.31	J/mol×K	329.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	328.00	J/mol×K	330.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	330.54	J/mol×K	332.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	332.17	J/mol×K	333.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	333.81	J/mol×K	335.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	335.47	J/mol×K	336.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	337.13	J/mol×K	338.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	338.81	J/mol×K	339.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	340.50	J/mol×K	341.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	342.20	J/mol×K	342.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	343.91	J/mol×K	344.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	345.63	J/mol×K	345.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	347.37	J/mol×K	347.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	349.11	J/mol×K	348.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	350.87	J/mol×K	350.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	352.64	J/mol×K	351.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	354.42	J/mol×K	353.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
ΔfusH	[21.30; 21.30]	kJ/mol	[295.20; 295.20]
ΔfusH	21.30	kJ/mol	295.20	NIST
ΔfusH	21.30	kJ/mol	295.20	NIST
ΔvapH	[92.40; 97.90]	kJ/mol	[298.15; 341.00]
ΔvapH	97.90	kJ/mol	298.15	Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
ΔvapH	93.80	kJ/mol	323.00	NIST
ΔvapH	93.80	kJ/mol	323.00	NIST
ΔvapH	92.40	kJ/mol	341.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.98; 417.81]	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			7.10700e+00
Coefficient B			7.36800e-01
Coefficient C			-4.17800e-04
Coefficient D			9.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.98	J/mol×K	273.00	Calculated Property
Cp,gas	219.54	J/mol×K	353.78	Calculated Property
Cp,gas	255.92	J/mol×K	434.56	Calculated Property
Cp,gas	288.40	J/mol×K	515.33	Calculated Property
Cp,gas	317.28	J/mol×K	596.11	Calculated Property
Cp,gas	342.85	J/mol×K	676.89	Calculated Property
Cp,gas	365.40	J/mol×K	757.67	Calculated Property
Cp,gas	385.21	J/mol×K	838.44	Calculated Property
Cp,gas	402.59	J/mol×K	919.22	Calculated Property
Cp,gas	417.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0368563; 0.0001445]	Pa×s	[303.55; 490.83]	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			-1.78247e+01
Coefficient B			4.40874e+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.			303.55
Temperature range, max.			490.83
η	0.0368563	Pa×s	303.55	Calculated Property
η	0.0145162	Pa×s	324.36	Calculated Property
η	0.0063971	Pa×s	345.17	Calculated Property
η	0.0030945	Pa×s	365.98	Calculated Property
η	0.0016185	Pa×s	386.78	Calculated Property
η	0.0009045	Pa×s	407.59	Calculated Property
η	0.0005348	Pa×s	428.40	Calculated Property
η	0.0003320	Pa×s	449.21	Calculated Property
η	0.0002150	Pa×s	470.02	Calculated Property
η	0.0001445	Pa×s	490.83	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[415.12; 559.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66473e+01
Coefficient B			-5.32013e+03
Coefficient C			-8.99220e+01
Temperature range, min.			415.12
Temperature range, max.			559.24
Pvap	1.33	kPa	415.12	Calculated Property
Pvap	2.87	kPa	431.13	Calculated Property
Pvap	5.78	kPa	447.15	Calculated Property
Pvap	10.95	kPa	463.16	Calculated Property
Pvap	19.68	kPa	479.17	Calculated Property
Pvap	33.77	kPa	495.19	Calculated Property
Pvap	55.63	kPa	511.20	Calculated Property
Pvap	88.34	kPa	527.21	Calculated Property
Pvap	135.77	kPa	543.23	Calculated Property
Pvap	202.63	kPa	559.24	Calculated Property

Similar Compounds

Find more compounds similar to 1,7-HEPTANEDIOL.

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermodynamics of fusion and sublimation for a homologous series of eleven alkane-.alpha.,.omega.-diols HO-(CH2)n-OH: Structure-related odd even effect
• Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
• Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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