Chemical Properties of heptanol (CAS 53535-33-4)

InChI

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChI Key

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCCCCCO

Molecular Weight¹

116.20

CAS

53535-33-4

Other Names

• heptan-1-ol

• 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 : 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	0.6755		Relay (1.0) Calculated Property
ΔfG°	-128.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-348.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.97	kJ/mol	Joback Calculated Property
ΔvapH°	66.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-2.03		Relay (1.0) Calculated Property
logPoct/wat	1.949		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3093.29	kPa	Joback Calculated Property
Inp	[935.00; 977.00]
Inp	959.50		NIST
Inp	959.00		NIST
Inp	958.20		NIST
Inp	957.70		NIST
Inp	959.50		NIST
Inp	959.00		NIST
Inp	958.20		NIST
Inp	957.70		NIST
Inp	942.00		NIST
Inp	964.00		NIST
Inp	951.00		NIST
Inp	968.00		NIST
Inp	974.00		NIST
Inp	970.00		NIST
Inp	970.00		NIST
Inp	949.00		NIST
Inp	959.50		NIST
Inp	959.50		NIST
Inp	949.00		NIST
Inp	950.00		NIST
Inp	957.00		NIST
Inp	Outlier 935.00		NIST
Inp	977.00		NIST
Inp	959.00		NIST
Inp	950.00		NIST
Inp	949.00		NIST
Inp	949.00		NIST
Inp	952.00		NIST
Inp	954.00		NIST
Inp	970.00		NIST
Inp	957.00		NIST
Inp	969.00		NIST
Inp	973.00		NIST
Inp	968.00		NIST
Inp	962.00		NIST
Inp	949.00		NIST
Inp	949.00		NIST
Inp	976.00		NIST
Inp	945.00		NIST
Inp	945.00		NIST
Inp	949.00		NIST
Inp	950.00		NIST
Inp	973.00		NIST
Inp	950.00		NIST
Inp	950.00		NIST
Inp	956.00		NIST
Inp	968.00		NIST
Inp	970.00		NIST
Inp	970.00		NIST
Inp	969.00		NIST
Inp	957.00		NIST
Inp	960.00		NIST
Inp	968.00		NIST
Inp	960.00		NIST
Inp	974.00		NIST
Inp	959.50		NIST
Inp	Outlier 935.00		NIST
Inp	964.00		NIST
Inp	950.00		NIST
I	[1419.00; 1484.00]
I	1469.00		NIST
I	1457.00		NIST
I	1458.00		NIST
I	1447.00		NIST
I	1439.00		NIST
I	1454.00		NIST
I	1447.00		NIST
I	1443.00		NIST
I	1439.00		NIST
I	1476.00		NIST
I	1456.00		NIST
I	1456.00		NIST
I	1456.00		NIST
I	1457.00		NIST
I	1457.00		NIST
I	1462.00		NIST
I	1480.00		NIST
I	1457.00		NIST
I	1457.00		NIST
I	1457.00		NIST
I	1475.00		NIST
I	1449.00		NIST
I	1454.00		NIST
I	1455.00		NIST
I	1447.00		NIST
I	Outlier 1419.00		NIST
I	Outlier 1484.00		NIST
I	1467.00		NIST
I	Outlier 1481.00		NIST
I	1447.00		NIST
I	1451.00		NIST
I	1453.00		NIST
I	1448.00		NIST
I	1466.00		NIST
I	1460.00		NIST
I	1453.00		NIST
I	1462.00		NIST
I	Outlier 1425.00		NIST
I	Outlier 1425.00		NIST
I	1446.00		NIST
I	1462.00		NIST
I	Outlier 1430.00		NIST
I	1459.00		NIST
I	1457.00		NIST
I	1460.00		NIST
I	1460.00		NIST
I	1458.00		NIST
I	1463.00		NIST
I	1463.00		NIST
I	1463.00		NIST
I	1439.00		NIST
I	1445.00		NIST
I	1463.00		NIST
I	1463.00		NIST
I	1457.00		NIST
I	1463.00		NIST
I	1463.00		NIST
I	1463.00		NIST
I	1467.00		NIST
I	1451.00		NIST
I	1457.00		NIST
I	1458.00		NIST
I	1443.00		NIST
I	1456.00		NIST
Tboil	452.49	K	Relay (1.0) Calculated Property
Tc	637.51	K	Relay (1.0) Calculated Property
Tfus	242.34	K	Relay (1.0) Calculated Property
Vc	0.439	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.48; 399.14]	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			1.81600e+00
Coefficient B			7.02820e-01
Coefficient C			-3.87400e-04
Coefficient D			8.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.48	J/mol×K	273.00	Calculated Property
Cp,gas	205.60	J/mol×K	353.78	Calculated Property
Cp,gas	240.80	J/mol×K	434.56	Calculated Property
Cp,gas	272.33	J/mol×K	515.33	Calculated Property
Cp,gas	300.46	J/mol×K	596.11	Calculated Property
Cp,gas	325.45	J/mol×K	676.89	Calculated Property
Cp,gas	347.55	J/mol×K	757.67	Calculated Property
Cp,gas	367.03	J/mol×K	838.44	Calculated Property
Cp,gas	384.14	J/mol×K	919.22	Calculated Property
Cp,gas	399.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0673608; 0.0002904]	Pa×s	[229.47; 428.73]	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			-1.44167e+01
Coefficient B			2.68915e+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.			229.47
Temperature range, max.			428.73
η	0.0673608	Pa×s	229.47	Calculated Property
η	0.0240201	Pa×s	251.61	Calculated Property
η	0.0101199	Pa×s	273.75	Calculated Property
η	0.0048524	Pa×s	295.89	Calculated Property
η	0.0025774	Pa×s	318.03	Calculated Property
η	0.0014866	Pa×s	340.17	Calculated Property
η	0.0009170	Pa×s	362.31	Calculated Property
η	0.0005981	Pa×s	384.45	Calculated Property
η	0.0004086	Pa×s	406.59	Calculated Property
η	0.0002904	Pa×s	428.73	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[346.32; 436.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.09949e+01
Coefficient B			-5.80438e+03
Coefficient C			-6.60140e+01
Temperature range, min.			346.32
Temperature range, max.			436.11
Pvap	1.33	kPa	346.32	Calculated Property
Pvap	2.72	kPa	356.30	Calculated Property
Pvap	5.28	kPa	366.27	Calculated Property
Pvap	9.83	kPa	376.25	Calculated Property
Pvap	17.61	kPa	386.23	Calculated Property
Pvap	30.45	kPa	396.20	Calculated Property
Pvap	50.98	kPa	406.18	Calculated Property
Pvap	82.91	kPa	416.16	Calculated Property
Pvap	131.23	kPa	426.13	Calculated Property
Pvap	202.64	kPa	436.11	Calculated Property

Similar Compounds

Find more compounds similar to heptanol.

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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