Chemical Properties of 1,2-Heptanediol (CAS 3710-31-4)

InChI

InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3

InChI Key

GCXZDAKFJKCPGK-UHFFFAOYSA-N

Formula

C7H16O2

SMILES

CCCCCC(O)CO

Molecular Weight¹

132.20

CAS

3710-31-4

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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).
• 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.
• I_p : Polar retention indices.
• 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	0.7672		Relay (1.0) Calculated Property
ΔfG°	-268.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-509.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.54	kJ/mol	Joback Calculated Property
ΔvapH°	89.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.07	eV	Relay (1.0) Calculated Property
log10WS	-0.82		Relay (1.0) Calculated Property
logPoct/wat	0.920		Crippen Calculated Property
McVol	121.230	ml/mol	McGowan Calculated Property
Pc	3468.36	kPa	Joback Calculated Property
Inp	[1065.00; 1098.00]
Inp	1065.00		NIST
Inp	1065.00		NIST
Inp	1098.00		NIST
Inp	1065.00		NIST
Ip	[1470.00; 1470.00]
Ip	1470.00		NIST
Ip	1470.00		NIST
Tboil	499.68	K	Relay (1.0) Calculated Property
Tc	695.49	K	Relay (1.0) Calculated Property
Tfus	292.42	K	Relay (1.0) Calculated Property
Vc	0.453	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.67; 418.35]	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			5.42500e+00
Coefficient B			7.42720e-01
Coefficient C			-4.21000e-04
Coefficient D			9.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.67	J/mol×K	273.00	Calculated Property
Cp,gas	219.53	J/mol×K	353.78	Calculated Property
Cp,gas	256.16	J/mol×K	434.56	Calculated Property
Cp,gas	288.85	J/mol×K	515.33	Calculated Property
Cp,gas	317.89	J/mol×K	596.11	Calculated Property
Cp,gas	343.56	J/mol×K	676.89	Calculated Property
Cp,gas	366.15	J/mol×K	757.67	Calculated Property
Cp,gas	385.95	J/mol×K	838.44	Calculated Property
Cp,gas	403.25	J/mol×K	919.22	Calculated Property
Cp,gas	418.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1642467; 0.0001327]	Pa×s	[275.29; 492.34]	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			-1.79587e+01
Coefficient B			4.44656e+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.			275.29
Temperature range, max.			492.34
η	0.1642467	Pa×s	275.29	Calculated Property
η	0.0447169	Pa×s	299.41	Calculated Property
η	0.0147803	Pa×s	323.52	Calculated Property
η	0.0056964	Pa×s	347.64	Calculated Property
η	0.0024845	Pa×s	371.76	Calculated Property
η	0.0011989	Pa×s	395.87	Calculated Property
η	0.0006290	Pa×s	419.99	Calculated Property
η	0.0003540	Pa×s	444.10	Calculated Property
η	0.0002114	Pa×s	468.22	Calculated Property
η	0.0001327	Pa×s	492.34	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[395.92; 531.65]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.68850e+01
Coefficient B			-5.18952e+03
Coefficient C			-8.32500e+01
Temperature range, min.			395.92
Temperature range, max.			531.65
Pvap	1.33	kPa	395.92	Calculated Property
Pvap	2.86	kPa	411.00	Calculated Property
Pvap	5.74	kPa	426.08	Calculated Property
Pvap	10.87	kPa	441.16	Calculated Property
Pvap	19.53	kPa	456.24	Calculated Property
Pvap	33.53	kPa	471.33	Calculated Property
Pvap	55.30	kPa	486.41	Calculated Property
Pvap	87.97	kPa	501.49	Calculated Property
Pvap	135.48	kPa	516.57	Calculated Property
Pvap	202.68	kPa	531.65	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Heptanediol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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